<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000178208</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</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="S" id="a1" x3="1.2390" y3="2.6464" z3="0.0007"/>
                  <atom elementType="F"
                        id="a2"
                        x3="4.4363"
                        y3="-0.5667"
                        z3="0.0025"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.9366"
                        y3="-1.7013"
                        z3="1.0830"/>
                  <atom elementType="F"
                        id="a4"
                        x3="2.9250"
                        y3="-1.6839"
                        z3="-1.0915"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.1177"
                        y3="1.4137"
                        z3="0.0003"/>
                  <atom elementType="N" id="a6" x3="0.8426" y3="0.0919" z3="0.0003"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.1867"
                        y3="0.4933"
                        z3="0.0002"/>
                  <atom elementType="C" id="a8" x3="0.2811" y3="1.2506" z3="0.0008"/>
                  <atom elementType="C" id="a9" x3="2.2076" y3="0.3029" z3="0.0002"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.5034"
                        y3="0.9538"
                        z3="0.0008"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.9270"
                        y3="-0.8772"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.6136"
                        y3="1.6209"
                        z3="0.0014"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.0991"
                        y3="-0.8740"
                        z3="0.0007"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.5606"
                        y3="0.0437"
                        z3="0.0006"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.9843"
                        y3="-1.7872"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.3012"
                        y3="-1.3269"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.4385"
                        y3="2.3799"
                        z3="0.0003"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.6173"
                        y3="2.0222"
                        z3="0.0020"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.7209"
                        y3="2.0189"
                        z3="0.0012"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.9317"
                        y3="-1.3007"
                        z3="-0.0003"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.5859"
                        y3="0.4022"
                        z3="0.0008"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.7833"
                        y3="-2.8547"
                        z3="-0.0002"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.1243"
                        y3="-2.0355"
                        z3="-0.0001"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
               </bondArray>
               <formula concise="C 10 H 7 F 3 N 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">237.18060959999985</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/C10H7F3N2S/c11-10(12,13)8-6-16-9(15-8)14-7-4-2-1-3-5-7/h1-6,14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,10,11,12,7,9,8,13,2,3,4,5,6,1/E:(2,3)(4,5)(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2/rA:23SFFFNN2C3C3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;;s5;s1s5s6;s6;s7;s7;s1s9;s2s3s4s9;s10;s11;s14s15;s5;s12;s10;s11;s14;s15;s16;/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-15640.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=000178208.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000178208</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">32 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">31.9720718 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 3 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">8 12 13 13 13 7 8 17 8 9 10 11 12 13 14 19 15 20 18 16 21 16 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.6929 1.715 1.3721 1.3719 1.3708 1.4106 1.4083 1.0181 1.2876 1.3812 1.3949 1.3949 1.3791 1.4764 1.395 1.0871 1.395 1.0817 1.081 1.3949 1.0862 1.395 1.0863 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">8 7 7 8 8 5 5 10 1 1 5 6 6 12 7 7 14 7 7 15 1 1 9 2 2 2 3 3 4 10 10 16 11 11 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">12 8 17 17 9 10 11 11 5 6 6 12 13 13 14 19 19 15 20 20 9 18 18 3 4 9 4 9 9 16 21 21 16 22 22 15 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">87.7365 132.6212 112.3609 115.018 107.0674 119.9952 119.9983 120.0066 117.8101 119.6846 122.5052 115.9082 118.3567 125.735 119.9995 120.8181 119.1823 119.9881 123.7797 116.2322 109.6031 121.4832 128.9136 104.4455 104.9009 114.2015 104.9058 114.1687 113.2032 120.0068 120.0038 119.9894 120.0158 120.0546 119.9296 119.9832 120.0078 120.0089</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">12 12 8 8 8 8 17 17 7 7 17 17 9 9 8 8 5 5 11 11 5 5 10 10 6 6 13 13 6 6 6 12 12 12 7 7 19 19 7 7 20 20 10 10 21 21 11 11 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">8 8 12 12 7 7 7 7 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="50">5 6 9 18 10 11 10 11 1 6 1 6 1 5 12 13 14 19 14 19 15 20 15 20 1 18 1 18 2 3 4 2 3 4 16 21 16 21 16 22 16 22 15 23 15 23 14 23 14 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="50">-179.9985 -0.0508 0.0637 -179.9746 179.9453 -0.0358 -0.0325 179.9864 179.9986 0.0525 -0.0241 -179.9701 0.0191 179.9642 0.0354 179.9537 179.9952 0.0091 -0.0237 179.9902 179.9858 -0.0021 0.0047 -179.9832 -0.0714 179.9705 -179.9828 0.0591 -179.9111 -59.8138 60.1285 -0.0017 120.0957 -119.9621 0.0095 -179.9837 179.9958 0.0026 0.0285 179.9959 -179.9827 -0.0153 0.0237 179.9966 -179.9831 -0.0102 -0.0427 179.9844 179.9898 0.0169</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>
                  </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">122</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 6555 NPrTT= 33767 LenC2= 5716 LenP2D= 18980.</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= 182 RedAO= T EigKep= 7.78D-04 NBF= 182</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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 6 out of a maximum of 122</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="63">0.01078 0.01551 0.01567 0.01582 0.01636 0.01970 0.01985 0.02065 0.02138 0.02155 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02470 0.10627 0.10703 0.10931 0.15359 0.16000 0.16000 0.16001 0.16007 0.16078 0.16311 0.21739 0.22032 0.22554 0.23477 0.24636 0.24804 0.25000 0.25034 0.25125 0.25460 0.28818 0.32477 0.35150 0.35227 0.35249 0.35258 0.35341 0.35773 0.36040 0.38519 0.42113 0.42584 0.43920 0.44663 0.45805 0.46424 0.46513 0.46605 0.47968 0.48927 0.50351 0.50703 0.51356 0.58152 0.62312</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.21402533D-06.</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">0.00195365 0.00000350 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000132 0.00000052 0.00000052</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="112">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="112">3.54058 3.39404 2.68017 2.67607 2.67614 2.69829 2.59560 1.93034 2.50594 2.64070 2.68608 2.68131 2.60818 2.82658 2.66155 2.07504 2.66761 2.06219 2.05254 2.67393 2.06979 2.67022 2.07022 2.06882 1.51426 2.24174 2.01016 2.03129 1.94147 2.03831 2.14895 2.09592 2.06719 1.98551 2.23048 2.05565 2.06732 2.16022 2.09547 2.09573 2.09198 2.07726 2.08851 2.11741 1.92788 2.10671 2.24860 1.86122 1.86116 1.94368 1.84954 1.97019 1.97020 2.09907 2.08544 2.09867 2.11665 2.07389 2.09265 2.08201 2.09940 2.10178 3.14149 -0.00045 0.00044 -3.14142 -3.14156 0.00002 0.00002 -3.14159 -3.14151 0.00048 0.00010 -3.14109 0.00032 3.14153 0.00004 -3.14152 3.14156 -0.00002 -0.00001 3.14158 -3.14157 0.00010 0.00001 -3.14151 -0.00040 3.14150 3.14117 -0.00012 -3.14087 -1.04778 1.04930 0.00075 2.09384 -2.09226 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14157 3.14152 -0.00006 0.00000 3.14158 -3.14159 -0.00001 -0.00001 -3.14159 3.14157 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="112">0.00060 -0.00082 -0.00031 -0.00009 -0.00010 0.00004 0.00028 0.00003 -0.00101 0.00030 -0.00002 0.00012 0.00014 0.00002 0.00015 0.00003 0.00011 -0.00001 0.00010 -0.00004 0.00006 0.00023 0.00001 0.00005 0.00012 0.00029 -0.00005 -0.00024 0.00034 -0.00011 0.00017 -0.00006 -0.00030 -0.00026 0.00056 -0.00027 0.00009 0.00018 0.00006 0.00001 -0.00007 0.00003 0.00010 -0.00013 0.00007 0.00011 -0.00018 0.00013 0.00014 -0.00016 0.00007 -0.00007 -0.00009 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00004 -0.00002 0.00006 0.00001 0.00002 -0.00002 -0.00001 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 0.00002 0.00000 0.00002 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="112">0.00445 -0.00094 -0.00065 -0.00060 -0.00064 0.00001 -0.00035 -0.00004 -0.00261 -0.00043 -0.00063 -0.00037 0.00004 -0.00023 0.00005 -0.00017 0.00004 -0.00009 -0.00002 -0.00013 -0.00016 -0.00015 -0.00014 -0.00004 -0.00126 -0.00062 0.00051 0.00011 0.00124 0.00094 -0.00132 0.00038 -0.00074 -0.00045 0.00119 -0.00095 0.00034 0.00061 -0.00031 0.00011 0.00020 0.00009 0.00089 -0.00099 0.00142 -0.00084 -0.00058 -0.00039 -0.00025 0.00043 -0.00009 0.00019 0.00004 0.00003 0.00021 -0.00024 -0.00043 0.00047 -0.00004 0.00023 -0.00011 -0.00012 -0.00005 -0.00021 0.00021 0.00008 0.00010 0.00010 0.00003 0.00004 -0.00006 0.00013 0.00001 0.00020 0.00015 -0.00004 0.00003 -0.00008 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00020 -0.00005 -0.00008 0.00007 0.00007 0.00000 0.00006 -0.00005 -0.00012 -0.00007 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="112">0.00243 -0.00208 -0.00032 0.00014 0.00013 0.00001 0.00049 0.00004 -0.00105 0.00074 0.00023 0.00027 0.00023 -0.00004 0.00019 0.00015 0.00013 0.00011 0.00033 -0.00005 0.00024 0.00058 0.00010 0.00013 0.00059 0.00067 0.00013 -0.00079 0.00107 -0.00046 0.00068 -0.00021 -0.00087 -0.00146 0.00233 -0.00049 0.00016 0.00034 0.00023 0.00017 -0.00040 0.00001 0.00021 -0.00022 0.00029 0.00090 -0.00119 0.00082 0.00074 -0.00094 0.00031 -0.00037 -0.00039 0.00003 -0.00015 0.00012 0.00013 -0.00023 0.00010 -0.00018 -0.00015 0.00033 0.00037 0.00138 -0.00146 -0.00043 -0.00024 -0.00018 -0.00004 0.00001 0.00036 -0.00081 0.00016 -0.00101 -0.00088 0.00024 -0.00033 0.00009 0.00008 0.00005 0.00004 0.00000 -0.00008 -0.00022 -0.00003 -0.00017 0.00140 0.00026 0.00096 -0.00018 -0.00036 -0.00023 -0.00038 0.00009 0.00021 0.00007 -0.00002 -0.00002 0.00002 0.00002 0.00000 -0.00003 0.00014 0.00011 -0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00005 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="112">0.00688 -0.00303 -0.00098 -0.00046 -0.00051 0.00002 0.00014 0.00000 -0.00366 0.00031 -0.00040 -0.00011 0.00027 -0.00027 0.00025 -0.00002 0.00017 0.00002 0.00031 -0.00017 0.00008 0.00042 -0.00005 0.00010 -0.00067 0.00005 0.00064 -0.00069 0.00230 0.00048 -0.00064 0.00017 -0.00161 -0.00191 0.00352 -0.00144 0.00049 0.00094 -0.00008 0.00029 -0.00020 0.00011 0.00110 -0.00121 0.00171 0.00005 -0.00176 0.00043 0.00050 -0.00051 0.00023 -0.00018 -0.00035 0.00006 0.00006 -0.00012 -0.00030 0.00024 0.00006 0.00005 -0.00026 0.00021 0.00032 0.00117 -0.00124 -0.00034 -0.00014 -0.00008 -0.00001 0.00004 0.00030 -0.00068 0.00017 -0.00081 -0.00074 0.00020 -0.00030 0.00001 0.00008 0.00005 0.00003 0.00000 -0.00008 -0.00020 -0.00002 -0.00015 0.00121 0.00021 0.00089 -0.00011 -0.00029 -0.00023 -0.00032 0.00003 0.00009 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00003 0.00013 0.00009 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00004 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="112">3.54747 3.39101 2.67919 2.67560 2.67562 2.69831 2.59574 1.93034 2.50228 2.64101 2.68568 2.68120 2.60845 2.82631 2.66179 2.07502 2.66778 2.06221 2.05285 2.67376 2.06987 2.67064 2.07018 2.06892 1.51359 2.24179 2.01079 2.03060 1.94378 2.03879 2.14831 2.09608 2.06558 1.98360 2.23400 2.05421 2.06781 2.16116 2.09538 2.09602 2.09178 2.07737 2.08962 2.11620 1.92959 2.10676 2.24684 1.86165 1.86165 1.94317 1.84977 1.97001 1.96986 2.09912 2.08550 2.09856 2.11635 2.07414 2.09270 2.08206 2.09914 2.10198 -3.14138 0.00072 -0.00080 3.14142 3.14149 -0.00007 0.00001 -3.14155 -3.14121 -0.00020 0.00027 3.14128 -0.00042 -3.14145 -0.00025 -3.14152 -3.14154 0.00003 0.00001 3.14158 3.14154 -0.00010 -0.00002 3.14153 0.00081 -3.14148 -3.14113 -0.00023 -3.14115 -1.04800 1.04899 0.00079 2.09394 -2.09226 -0.00001 3.14159 -3.14158 0.00002 0.00001 3.14158 -3.14154 0.00003 0.00000 -3.14158 -3.14159 0.00001 -0.00001 3.14158 -3.14157 0.00001</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">0.001010 0.000178 0.006311 0.001951</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">-8.240442e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 3 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">8 12 13 13 13 7 8 17 8 9 10 11 12 13 14 19 15 20 18 16 21 16 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.8736 1.796 1.4183 1.4161 1.4162 1.4279 1.3735 1.0215 1.3261 1.3974 1.4214 1.4189 1.3802 1.4958 1.4084 1.0981 1.4116 1.0913 1.0862 1.415 1.0953 1.413 1.0955 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0006|-DE/DX =   -0.0008|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =   -0.001|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">8 7 7 8 8 5 5 10 1 1 5 6 6 12 7 7 14 7 7 15 1 1 9 2 2 2 3 3 4 10 10 16 11 11 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">12 8 17 17 9 10 11 11 5 6 6 12 13 13 14 19 19 15 20 20 9 18 18 3 4 9 4 9 9 16 21 21 16 22 22 15 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">86.761 128.4421 115.1736 116.3843 111.2382 116.7868 123.1259 120.0872 118.4414 113.7614 127.7972 117.7799 118.4485 123.7716 120.0614 120.0767 119.8619 119.0182 119.6631 121.3187 110.4594 120.7053 128.8353 106.6402 106.6363 111.3648 105.9709 112.8834 112.8844 120.2678 119.487 120.2452 121.275 118.8252 119.8998 119.2903 120.2868 120.4229</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0006|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">12 12 8 8 8 8 17 17 7 7 17 17 9 9 8 8 5 5 11 11 5 5 10 10 6 6 13 13 6 6 6 12 12 12 7 7 19 19 7 7 20 20 10 10 21 21 11 11 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">8 8 12 12 7 7 7 7 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="49">5 6 9 18 10 11 10 11 1 6 1 6 1 5 12 13 14 19 14 19 15 20 15 20 1 18 1 18 2 3 4 2 3 4 16 21 16 21 16 22 16 22 15 23 15 23 14 23 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="49">-180.0061 -0.0259 0.0254 180.0098 180.0019 0.001 0.001 -179.9999 -179.9951 0.0278 0.0058 180.0287 0.0185 -180.0035 0.0025 -179.996 -180.0017 -0.0014 -0.0009 179.9995 180.0014 0.0059 0.0005 180.005 -0.0227 -180.0054 -180.0242 -0.007 -179.9584 -60.0331 60.1207 0.0432 119.9684 -119.8777 0.0005 180.0003 -179.9999 0.0 0.0003 180.0011 -180.0043 -0.0035 0.0003 -180.0005 -179.9996 -0.0003 -0.0006 180.0001 -180.0015</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="S" id="a1" x3="1.2390" y3="2.6464" z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="4.4363"
                                 y3="-0.5667"
                                 z3="0.0025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="2.9366"
                                 y3="-1.7013"
                                 z3="1.0830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="2.9250"
                                 y3="-1.6839"
                                 z3="-1.0915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.1177"
                                 y3="1.4137"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.8426" y3="0.0919" z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.1867"
                                 y3="0.4933"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="0.2811" y3="1.2506" z3="0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.2076" y3="0.3029" z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.5034"
                                 y3="0.9538"
                                 z3="0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.9270"
                                 y3="-0.8772"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.6136"
                                 y3="1.6209"
                                 z3="0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.0991"
                                 y3="-0.8740"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.5606"
                                 y3="0.0437"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.9843"
                                 y3="-1.7872"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.3012"
                                 y3="-1.3269"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.4385"
                                 y3="2.3799"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.6173"
                                 y3="2.0222"
                                 z3="0.0020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.7209"
                                 y3="2.0189"
                                 z3="0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.9317"
                                 y3="-1.3007"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.5859"
                                 y3="0.4022"
                                 z3="0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.7833"
                                 y3="-2.8547"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.1243"
                                 y3="-2.0355"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 7 F 3 N 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">237.18060959999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H7F3N2S/c11-10(12,13)8-6-16-9(15-8)14-7-4-2-1-3-5-7/h1-6,14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,10,11,12,7,9,8,13,2,3,4,5,6,1/E:(2,3)(4,5)(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2/rA:23SFFFNN2C3C3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;;s5;s1s5s6;s6;s7;s7;s1s9;s2s3s4s9;s10;s11;s14s15;s5;s12;s10;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8720921 0.2557803 0.2049804</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-14.02502 -10.15531 -10.01778 -9.97727 -9.96065 -9.96052 -9.91243 -9.90948 -9.90293 -9.89988 -9.89549 -7.76468 -5.78607 -5.78117 -5.77547 -1.21889 -1.12530 -1.12082 -0.96672 -0.88860 -0.80269 -0.78634 -0.74448 -0.69067 -0.68625 -0.64251 -0.59802 -0.58609 -0.56456 -0.54014 -0.53042 -0.52654 -0.51588 -0.49222 -0.47111 -0.44696 -0.43185 -0.42181 -0.40330 -0.39689 -0.39646 -0.39346 -0.38799 -0.37964 -0.36651 -0.35998 -0.35447 -0.34777 -0.34045 -0.32160 -0.31181 -0.31048 -0.29032 -0.25882 -0.25377 -0.23280 -0.19297</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.07709 -0.04186 -0.03695 -0.03343 -0.00246 0.04388 0.05695 0.05990 0.09809 0.10114 0.10976 0.11091 0.11822 0.13362 0.13759 0.15579 0.16271 0.18293 0.19645 0.20420 0.21691 0.22620 0.23778 0.23932 0.24860 0.26312 0.26992 0.27291 0.28644 0.28654 0.30568 0.30864 0.32206 0.32476 0.33917 0.34572 0.34745 0.35426 0.37071 0.37826 0.38786 0.39650 0.39789 0.40182 0.41487 0.42258 0.42812 0.43752 0.44199 0.45874 0.47053 0.47087 0.49700 0.51098 0.54926 0.57935 0.58370 0.59307 0.60206 0.60291 0.62187 0.63373 0.65093 0.66060 0.71893 0.73228 0.74584 0.77427 0.78144 0.79964 0.80818 0.81894 0.88554 0.89338 0.89548 0.90905 0.92193 0.95691 0.96019 0.96352 0.97968 0.99542 1.01108 1.04327 1.08593 1.10076 1.12213 1.13562 1.15253 1.17026 1.20109 1.26671 1.29402 1.36527 1.41062 1.46171 1.51107 1.79069 1.87420 2.21209 5.04483 5.09194 5.18810 7.39938 22.24543 22.31139 22.43266 22.47803 22.55102 22.56365 22.62584 22.64590 22.68419 22.79370 31.48164 31.52686 52.91342 52.94177 53.07472 191.66913</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="182">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="182">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="182">-88.15791 -24.30551 -24.29861 -24.29855 -14.05959 -14.02502 -10.15531 -10.01778 -9.97727 -9.96065 -9.96052 -9.91243 -9.90948 -9.90293 -9.89988 -9.89549 -7.76468 -5.78607 -5.78117 -5.77547 -1.21889 -1.12530 -1.12082 -0.96672 -0.88860 -0.80269 -0.78634 -0.74448 -0.69067 -0.68625 -0.64251 -0.59802 -0.58609 -0.56456 -0.54014 -0.53042 -0.52654 -0.51588 -0.49222 -0.47111 -0.44696 -0.43185 -0.42181 -0.40330 -0.39689 -0.39646 -0.39346 -0.38799 -0.37964 -0.36651 -0.35998 -0.35447 -0.34777 -0.34045 -0.32160 -0.31181 -0.31048 -0.29032 -0.25882 -0.25377 -0.23280 -0.19297 -0.07709 -0.04186 -0.03695 -0.03343 -0.00246 0.04388 0.05695 0.05990 0.09809 0.10114 0.10976 0.11091 0.11822 0.13362 0.13759 0.15579 0.16271 0.18293 0.19645 0.20420 0.21691 0.22620 0.23778 0.23932 0.24860 0.26312 0.26992 0.27291 0.28644 0.28654 0.30568 0.30864 0.32206 0.32476 0.33917 0.34572 0.34745 0.35426 0.37071 0.37826 0.38786 0.39650 0.39789 0.40182 0.41487 0.42258 0.42812 0.43752 0.44199 0.45874 0.47053 0.47087 0.49700 0.51098 0.54926 0.57935 0.58370 0.59307 0.60206 0.60291 0.62187 0.63373 0.65093 0.66060 0.71893 0.73228 0.74584 0.77427 0.78144 0.79964 0.80818 0.81894 0.88554 0.89338 0.89548 0.90905 0.92193 0.95691 0.96019 0.96352 0.97968 0.99542 1.01108 1.04327 1.08593 1.10076 1.12213 1.13562 1.15253 1.17026 1.20109 1.26671 1.29402 1.36527 1.41062 1.46171 1.51107 1.79069 1.87420 2.21209 5.04483 5.09194 5.18810 7.39938 22.24543 22.31139 22.43266 22.47803 22.55102 22.56365 22.62584 22.64590 22.68419 22.79370 31.48164 31.52686 52.91342 52.94177 53.07472 191.66913</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="182">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="182">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="182">0.74102 1.22738 0.97711 1.00729 1.09855 0.79153 1.79210 1.80002 1.80698 0.21069 0.20906 0.20871 0.63350 0.74066 0.82019 0.25283 0.44883 0.81730 1.13098 0.86127 1.02958 0.89824 1.11246 1.40866 1.41244 0.30478 0.48977 0.49930 1.13099 0.86126 1.02984 0.90533 1.41283 1.29205 1.22471 0.49510 0.41373 0.37342 1.13099 0.86126 1.02984 0.90504 1.41163 1.29802 1.22041 0.49466 0.41645 0.37034 1.15905 0.83125 0.81446 0.74248 0.94849 0.98825 1.20019 0.07546 0.16746 0.47337 1.15965 0.83031 0.88426 0.73296 0.96036 1.08649 0.92604 0.00139 0.13818 0.27909 1.17435 0.81405 0.76892 0.26431 0.87377 0.90506 0.82030 -0.13192 -0.15058 0.19266 1.17424 0.81409 0.77761 0.43560 0.87583 0.90117 0.86889 0.04181 0.17121 0.23084 1.17423 0.81416 0.77057 0.24658 0.86004 0.90561 0.87597 -0.08140 -0.06874 0.23115 1.17428 0.81410 0.74657 0.52885 0.91224 0.93748 0.80777 0.06860 0.20735 0.26414 1.17429 0.81405 0.75277 0.52797 0.97864 0.90558 0.77158 0.14193 0.02902 0.23326 1.17426 0.81413 0.74987 0.68256 0.93629 0.88036 0.85288 0.22016 0.08316 0.29204 1.17472 0.81376 0.82179 0.28463 0.78071 0.84897 0.71933 0.08699 0.11802 0.07076 1.17438 0.81413 0.75732 0.50008 0.94018 0.92461 0.75861 0.12058 -0.02287 0.23826 1.17439 0.81407 0.75620 0.52636 0.92445 0.94966 0.74720 -0.04030 0.15200 0.24207 1.17436 0.81416 0.75429 0.51129 0.93554 0.92575 0.76997 0.08429 0.03586 0.24610 0.50182 0.19420 0.50399 0.18721 0.52014 0.25297 0.51182 0.17306 0.51993 0.24661 0.51992 0.24470 0.52015 0.24600</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.4332 4.5690 0.0065</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.1765</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.5219 -87.6513 -103.6563</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.6605 0.0045 0.0100</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.7546 7.6252 -8.3798 6.6605 0.0045 0.0100</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-71.3810 -48.8343 -0.0101 -22.2465 14.4183 -0.0330 8.4515 -18.7659 -0.0419 0.0351</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4437.6280 -1284.9424 -176.2737 21.3434 -0.3134 -72.4274 0.0554 0.0695 -0.0956 -907.7092 -874.1474 -273.7533 0.2263 -0.1264 -36.7892</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.319528"
                                 y3="2.763073"
                                 z3="0.002097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="4.508606"
                                 y3="-0.503784"
                                 z3="-0.000301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="2.952187"
                                 y3="-1.717179"
                                 z3="1.127715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="2.953378"
                                 y3="-1.713544"
                                 z3="-1.133794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.155525"
                                 y3="1.450701"
                                 z3="0.001343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.861599"
                                 y3="0.105751"
                                 z3="-0.000223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.191748"
                                 y3="0.468324"
                                 z3="0.000807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.204352"
                                 y3="1.257502"
                                 z3="0.00109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.243747"
                                 y3="0.311648"
                                 z3="-0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.529621"
                                 y3="0.948437"
                                 z3="0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.936925"
                                 y3="-0.927492"
                                 z3="-0.000098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.700077"
                                 y3="1.614215"
                                 z3="0.001336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.14228"
                                 y3="-0.884153"
                                 z3="-0.001581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.605415"
                                 y3="0.039404"
                                 z3="0.000675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.028304"
                                 y3="-1.822821"
                                 z3="-0.000605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.361417"
                                 y3="-1.354384"
                                 z3="-0.000235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.476239"
                                 y3="2.420542"
                                 z3="0.001985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.723755"
                                 y3="1.977287"
                                 z3="0.001741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.726627"
                                 y3="2.028683"
                                 z3="0.001909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.907095"
                                 y3="-1.288476"
                                 z3="-0.000313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.632567"
                                 y3="0.419676"
                                 z3="0.00098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.827928"
                                 y3="-2.899855"
                                 z3="-0.001285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.1974"
                                 y3="-2.061254"
                                 z3="-0.000635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 7 F 3 N 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">237.18060959999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H7F3N2S/c11-10(12,13)8-6-16-9(15-8)14-7-4-2-1-3-5-7/h1-6,14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,10,11,12,7,9,8,13,2,3,4,5,6,1/E:(2,3)(4,5)(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2/rA:23SFFFNN2C3C3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;;s5;s1s5s6;s6;s7;s7;s1s9;s2s3s4s9;s10;s11;s14s15;s5;s12;s10;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 4.565366 0.000000 4.899515 2.273145 0.000000 4.898960 2.273117 2.261513 0.000000 2.801466 5.991860 5.308246 5.308867 0.000000 2.696490 3.697593 2.994308 2.995056 2.424392 0.000000 4.194631 6.770504 5.701440 5.702648 1.427873 3.074798 0.000000 1.873596 4.650669 4.203404 4.203834 1.373533 1.326086 2.522716 0.000000 2.619860 2.407180 2.426935 2.426979 3.585037 1.397400 4.438261 2.248059 0.000000 5.177562 8.168355 7.098477 7.099551 2.426643 4.471345 1.421412 3.746742 5.808380 0.000000 4.921865 6.459442 5.079270 5.081162 2.503275 2.983174 1.418886 3.059292 4.360446 2.460851 0.000000 1.796049 2.785084 3.525688 3.525147 3.859068 2.378123 5.024243 2.521088 1.380188 6.265173 5.287917 0.000000 4.077339 1.418283 1.416113 1.416150 4.891082 2.486247 5.502823 3.635672 1.495763 6.919007 5.079391 2.537202 0.000000 6.520991 9.130193 7.840481 7.841887 3.727398 5.467416 2.451481 4.961615 6.854570 1.408430 2.838261 7.473302 7.802547 0.000000 6.319341 7.651462 6.086915 6.089054 3.771372 4.341743 2.439093 4.465250 5.687748 2.816237 1.411638 6.680387 6.241571 2.440320 0.000000 7.016167 8.910714 7.408961 7.410815 4.259841 5.423273 2.833679 5.260057 6.812038 2.448443 2.461788 7.660110 7.518417 1.414985 1.413020 0.000000 2.816672 6.661085 6.164330 6.164590 1.021494 3.289946 2.079208 2.043783 4.276182 2.526553 3.379580 4.253443 5.679062 3.932119 4.518300 4.751245 0.000000 2.529381 2.602250 3.938555 3.937659 4.907614 3.419735 6.104928 3.592254 2.228179 7.325981 6.362472 1.086158 2.919926 8.551635 7.747976 8.744716 5.218852 0.000000 5.099314 8.615825 7.739863 7.740578 2.635266 4.974885 2.188738 4.005910 6.212372 1.098063 3.455720 6.440055 7.460999 2.174741 3.914299 3.442108 2.284250 7.450559 0.000000 4.623084 5.472253 4.043550 4.045827 2.750420 2.252143 2.176392 2.778006 3.533865 3.446944 1.091265 4.630044 4.069511 3.929482 2.187476 3.454951 3.752431 5.666568 4.353539 0.000000 7.336425 10.183131 8.918166 8.919461 4.594226 6.501749 3.441163 5.896743 7.877055 2.168403 3.933526 8.417831 8.871185 1.095285 3.436711 2.182456 4.612865 9.485089 2.494296 5.024726 0.000000 7.019270 7.717894 6.006921 6.009444 4.660931 4.758811 3.427734 5.145712 6.002970 3.911743 2.164279 7.136923 6.301305 3.434924 1.095515 2.177170 5.489417 8.167685 5.009806 2.507218 4.345721 0.000000 8.108297 9.830170 8.234520 8.236512 5.354492 6.434856 3.928449 6.339800 7.810335 3.440891 3.451972 8.710868 8.422341 2.182479 2.182161 1.094775 5.825250 9.792692 4.346350 4.359346 2.518807 2.513493 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8287345 0.2486531 0.1985678</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= 175 175 175 175 175 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 6555 NPrTT= 33767 LenC2= 5685 LenP2D= 18804.</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= 182 RedAO= T EigKep= 8.59D-04 NBF= 182</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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= 175 175 175 175 175 MxSgAt= 23 MxSgA2= 23.</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">-1191.02496677624</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1190.99766782883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.027298947411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.26367216249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.266004333662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.24427251532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.019399647179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.32864624029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084373724972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.33244333459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003797094305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.33292160484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000478270252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.33302268502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101080173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.33303384469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011159672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.33313093193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097087241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.33313080610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000125835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.33313112966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000323563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.33313121688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.33313122286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.33313122333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.33313122336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.33313122339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-1191.33313122</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.188033300776e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.151051415794e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.600371227669e+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=141853835.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120152 IEndB=      120152 NGot=   402653184 MDV=   263863502</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   263863502 LenY=   263829937</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=  16653 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">-9.57304587e-01 1.79759510e+00 2.55877184e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">16 9 9 9 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012532667 0.075015583 -0.000018557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035585665 0.021320281 -0.000473242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012985314 -0.017991021 0.034010247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011847740 -0.018930056 -0.034801053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009185830 0.022371934 0.000018285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025181129 -0.038660611 -0.000002307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026958486 -0.005159532 0.000027391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.113235926 -0.015363782 -0.000097096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013205375 0.000258534 0.001295805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008789182 0.013384600 -0.000017239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005445796 -0.025532049 0.000017949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038045774 -0.018277795 -0.000022572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002028956 0.005266752 0.000054849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006499894 0.004078784 -0.000017927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001848430 -0.003191806 -0.000061199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012820570 -0.011551445 0.000048271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000709967 0.005735234 0.000008732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003455048 -0.000352295 0.000022181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000245080 0.007653601 0.000007072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008611511 0.006555048 -0.000004318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005465264 0.002885649 0.000003402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002168701 -0.005627164 0.000005689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005319591 -0.003888445 -0.000004363</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.113235926</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.021205264</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.36342517240</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.36348634673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061174335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.36346779380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018552932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.36349461821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026824412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.36349543700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000818788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.36349551032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.36349552220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.36349552387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.36349552412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.36349552414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-1191.36349552</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.186721600572e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.101619136184e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.576569934033e+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=141853835.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120152 IEndB=      120152 NGot=   402653184 MDV=   263863502</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   263863502 LenY=   263829937</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=  16653 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="182">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="182">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="182">-88.148765 -24.307660 -24.300814 -24.300804 -14.075035 -14.029399 -10.158382 -10.029348 -9.981265 -9.971198 -9.963894 -9.923109 -9.919607 -9.915034 -9.912338 -9.909600 -7.749975 -5.771993 -5.767765 -5.760907 -1.188168 -1.113550 -1.107991 -0.940934 -0.889445 -0.785635 -0.762855 -0.736516 -0.691689 -0.687789 -0.634562 -0.601642 -0.581560 -0.562149 -0.536785 -0.519943 -0.515524 -0.509490 -0.488883 -0.475396 -0.451009 -0.416113 -0.412651 -0.404812 -0.394133 -0.388744 -0.387920 -0.385232 -0.377179 -0.366552 -0.360133 -0.350645 -0.342047 -0.341762 -0.330626 -0.315320 -0.313529 -0.277405 -0.256071 -0.250219 -0.237049 -0.198714 -0.084041 -0.058097 -0.050227 -0.045757 -0.011078 0.004580 0.034699 0.042472 0.047215 0.088454 0.092969 0.093997 0.104671 0.124448 0.130091 0.148623 0.159877 0.167020 0.179129 0.193339 0.212029 0.214906 0.235938 0.241122 0.248288 0.262400 0.264695 0.272705 0.281763 0.284098 0.292582 0.303532 0.316694 0.321644 0.337072 0.339047 0.346748 0.349296 0.362680 0.373220 0.379526 0.381920 0.389706 0.392653 0.408983 0.412873 0.418721 0.428337 0.434286 0.451872 0.464802 0.476160 0.477877 0.506754 0.554288 0.571253 0.577225 0.581379 0.586400 0.601295 0.608274 0.620332 0.622200 0.650703 0.699106 0.726850 0.739256 0.768977 0.776230 0.801640 0.809488 0.817877 0.883232 0.887425 0.889618 0.898362 0.923743 0.947576 0.950731 0.955810 0.965717 0.992028 0.998748 1.036847 1.088398 1.095876 1.104538 1.124977 1.137942 1.151387 1.189390 1.262918 1.282101 1.361911 1.398789 1.447538 1.500805 1.773781 1.850129 2.187041 5.057695 5.083570 5.170548 7.375953 22.236715 22.307266 22.416492 22.457936 22.538388 22.549407 22.620850 22.622368 22.664796 22.761275 31.468961 31.517596 52.900453 52.925337 53.059584 191.629539</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="182">121.095987 37.166803 37.166588 37.167261 22.045165 22.045372 15.965402 15.956125 15.954094 15.957158 15.954236 15.954825 15.956148 15.955727 15.956142 15.954276 18.392462 17.454616 17.459821 17.471450 3.294492 3.871045 3.879441 1.878874 1.917543 1.554565 2.131290 1.982789 1.786704 1.623369 2.411656 1.702262 1.803787 1.821150 1.814648 2.225190 2.710259 1.774401 1.465582 1.951574 1.316707 1.272390 1.452624 1.479303 1.754505 3.095539 1.970213 2.286133 2.144432 2.106087 3.316513 2.330906 3.510514 2.754723 1.415508 1.369153 1.268287 1.789412 2.002995 1.350049 1.139400 1.605130 1.842420 2.066007 1.542113 1.661374 2.007896 2.691988 3.150034 2.325062 3.387422 1.348089 3.034591 1.737329 1.332622 1.190419 1.239617 1.349328 1.528002 2.313674 1.945517 1.708157 1.390454 1.030696 1.323170 1.312487 1.551006 1.392307 1.726805 1.556077 1.648675 1.356207 1.855158 1.720918 1.657907 1.343604 1.489172 2.035351 1.924741 1.554778 1.889794 1.630894 2.237328 1.532209 1.889053 1.514887 1.793600 2.314006 1.940696 2.445261 1.684305 2.995636 1.575289 2.262719 2.180723 3.011197 2.523479 2.472867 2.278103 2.155816 2.543834 2.116232 3.151702 2.021745 2.685155 1.946700 2.983289 2.644080 2.788320 3.333958 2.650022 3.032033 2.885642 2.775167 2.862219 3.331476 2.672550 2.929727 3.017770 2.829671 3.468627 3.015986 3.028050 2.949978 3.052410 2.901553 3.424367 2.908941 3.121003 2.793969 3.061781 3.191744 2.558656 2.836394 2.787432 2.892147 3.845952 3.733501 3.276587 6.307310 6.328673 6.476727 13.837587 13.889607 13.870974 29.766762 57.404198 57.407542 57.397838 57.389937 57.407848 57.406410 57.397448 57.392572 57.396092 57.381541 80.071468 80.069938 135.442945 135.438559 135.432233 495.238753</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.186721600572D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT905.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-14T03:06:14.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">S F F F N N C C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.416262 -0.147464 -0.139262 -0.138636 -0.400462 0.001279 0.469084 -0.291294 0.271827 -0.461374 -0.329096 -0.685698 0.280333 -0.205276 -0.246085 -0.251604 0.303984 0.308796 0.226885 0.315122 0.233455 0.235378 0.233849</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-14.02940 -10.15838 -10.02935 -9.98126 -9.97120 -9.96389 -9.92311 -9.91961 -9.91503 -9.91234 -9.90960 -7.74997 -5.77199 -5.76776 -5.76091 -1.18817 -1.11355 -1.10799 -0.94093 -0.88944 -0.78564 -0.76285 -0.73652 -0.69169 -0.68779 -0.63456 -0.60164 -0.58156 -0.56215 -0.53678 -0.51994 -0.51552 -0.50949 -0.48888 -0.47540 -0.45101 -0.41611 -0.41265 -0.40481 -0.39413 -0.38874 -0.38792 -0.38523 -0.37718 -0.36655 -0.36013 -0.35064 -0.34205 -0.34176 -0.33063 -0.31532 -0.31353 -0.27741 -0.25607 -0.25022 -0.23705 -0.19871</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.08404 -0.05810 -0.05023 -0.04576 -0.01108 0.00458 0.03470 0.04247 0.04722 0.08845 0.09297 0.09400 0.10467 0.12445 0.13009 0.14862 0.15988 0.16702 0.17913 0.19334 0.21203 0.21491 0.23594 0.24112 0.24829 0.26240 0.26470 0.27271 0.28176 0.28410 0.29258 0.30353 0.31669 0.32164 0.33707 0.33905 0.34675 0.34930 0.36268 0.37322 0.37953 0.38192 0.38971 0.39265 0.40898 0.41287 0.41872 0.42834 0.43429 0.45187 0.46480 0.47616 0.47788 0.50675 0.55429 0.57125 0.57722 0.58138 0.58640 0.60130 0.60827 0.62033 0.62220 0.65070 0.69911 0.72685 0.73926 0.76898 0.77623 0.80164 0.80949 0.81788 0.88323 0.88743 0.88962 0.89836 0.92374 0.94758 0.95073 0.95581 0.96572 0.99203 0.99875 1.03685 1.08840 1.09588 1.10454 1.12498 1.13794 1.15139 1.18939 1.26292 1.28210 1.36191 1.39879 1.44754 1.50081 1.77378 1.85013 2.18704 5.05769 5.08357 5.17055 7.37595 22.23671 22.30727 22.41649 22.45794 22.53839 22.54941 22.62085 22.62237 22.66480 22.76127 31.46896 31.51760 52.90045 52.92534 53.05958 191.62954</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="182">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="182">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="182">-88.14877 -24.30766 -24.30081 -24.30080 -14.07504 -14.02940 -10.15838 -10.02935 -9.98126 -9.97120 -9.96389 -9.92311 -9.91961 -9.91503 -9.91234 -9.90960 -7.74997 -5.77199 -5.76776 -5.76091 -1.18817 -1.11355 -1.10799 -0.94093 -0.88944 -0.78564 -0.76285 -0.73652 -0.69169 -0.68779 -0.63456 -0.60164 -0.58156 -0.56215 -0.53678 -0.51994 -0.51552 -0.50949 -0.48888 -0.47540 -0.45101 -0.41611 -0.41265 -0.40481 -0.39413 -0.38874 -0.38792 -0.38523 -0.37718 -0.36655 -0.36013 -0.35064 -0.34205 -0.34176 -0.33063 -0.31532 -0.31353 -0.27741 -0.25607 -0.25022 -0.23705 -0.19871 -0.08404 -0.05810 -0.05023 -0.04576 -0.01108 0.00458 0.03470 0.04247 0.04722 0.08845 0.09297 0.09400 0.10467 0.12445 0.13009 0.14862 0.15988 0.16702 0.17913 0.19334 0.21203 0.21491 0.23594 0.24112 0.24829 0.26240 0.26470 0.27271 0.28176 0.28410 0.29258 0.30353 0.31669 0.32164 0.33707 0.33905 0.34675 0.34930 0.36268 0.37322 0.37953 0.38192 0.38971 0.39265 0.40898 0.41287 0.41872 0.42834 0.43429 0.45187 0.46480 0.47616 0.47788 0.50675 0.55429 0.57125 0.57722 0.58138 0.58640 0.60130 0.60827 0.62033 0.62220 0.65070 0.69911 0.72685 0.73926 0.76898 0.77623 0.80164 0.80949 0.81788 0.88323 0.88743 0.88962 0.89836 0.92374 0.94758 0.95073 0.95581 0.96572 0.99203 0.99875 1.03685 1.08840 1.09588 1.10454 1.12498 1.13794 1.15139 1.18939 1.26292 1.28210 1.36191 1.39879 1.44754 1.50081 1.77378 1.85013 2.18704 5.05769 5.08357 5.17055 7.37595 22.23671 22.30727 22.41649 22.45794 22.53839 22.54941 22.62085 22.62237 22.66480 22.76127 31.46896 31.51760 52.90045 52.92534 53.05958 191.62954</array>
                        <matrix cols="182"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5   N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="182">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="182">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="182">0.74108 1.22729 0.97847 1.00700 1.09704 0.83729 1.79008 1.79710 1.80753 0.21161 0.21039 0.20944 0.59814 0.69038 0.81515 0.32341 0.52458 0.87413 1.13103 0.86124 1.03116 0.90899 1.10669 1.39425 1.40889 0.32932 0.48940 0.50347 1.13104 0.86123 1.03191 0.91391 1.40576 1.29724 1.20267 0.49856 0.42684 0.38346 1.13104 0.86123 1.03191 0.91391 1.40582 1.29825 1.20159 0.49860 0.42742 0.38287 1.15905 0.83124 0.81750 0.74040 0.95674 0.99213 1.19051 0.06234 0.16230 0.46102 1.15967 0.83038 0.87881 0.74700 0.94175 1.07206 0.93759 0.01599 0.16597 0.30418 1.17440 0.81410 0.76629 0.30733 0.86091 0.89054 0.81656 -0.12406 -0.17436 0.20243 1.17446 0.81416 0.76915 0.47883 0.86339 0.84023 0.83450 0.03607 0.16552 0.23057 1.17428 0.81422 0.77074 0.24539 0.84550 0.89755 0.87642 -0.08525 -0.10696 0.22983 1.17434 0.81412 0.74707 0.55082 0.90269 0.92904 0.79699 0.07261 0.19824 0.26708 1.17435 0.81408 0.75264 0.55106 0.97366 0.88846 0.76648 0.14088 0.03452 0.23579 1.17438 0.81414 0.74758 0.70128 0.92036 0.86064 0.82840 0.23076 0.07164 0.28952 1.17488 0.81373 0.81537 0.36008 0.75961 0.82419 0.69876 0.08568 0.11269 0.07259 1.17442 0.81416 0.75726 0.51491 0.93439 0.91577 0.75266 0.11754 -0.02448 0.24030 1.17442 0.81411 0.75623 0.53815 0.91331 0.94354 0.74419 -0.05020 0.14480 0.24396 1.17440 0.81419 0.75423 0.52955 0.92722 0.91715 0.76321 0.08305 0.04068 0.24815 0.49456 0.18484 0.50130 0.19722 0.51563 0.26369 0.50632 0.17777 0.51567 0.25468 0.51512 0.25370 0.51530 0.25252</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">S F F F N N C C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.259899 -0.164426 -0.152617 -0.152642 -0.373230 -0.053395 0.465855 -0.206890 0.338285 -0.453014 -0.331916 -0.638699 0.282414 -0.196927 -0.222529 -0.251832 0.320595 0.301476 0.220675 0.315904 0.229657 0.231181 0.232176</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">-1.32335165e+00 1.60521595e+00 1.88580873e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.3636 4.0801 0.0048</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2878</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.6385 -88.8701 -104.7461</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.5930 0.0074 0.0084</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.7798 6.5482 -9.3279 5.5930 0.0074 0.0084</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-83.8248 -56.9071 -0.0435 -29.6363 11.5077 0.0326 6.6778 -20.9441 -0.0063 -0.0291</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4514.6923 -1364.7236 -184.0516 11.7124 0.4589 -105.8257 -0.4275 0.4125 -0.5687 -934.8945 -903.7925 -290.3554 -0.0722 0.1306 -46.1149</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">-1191.3634955</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.612E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.59E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.0666811,4.8683919,-6.935073,4.1582357,0.0055363,0.0062245</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H7F3N2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.3233516 1.6052159 0.0018858</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.31952816"
                        y3="2.76307255"
                        z3="0.00209721">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000975468 -0.000086740 0.000034352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000333388 0.000030875 -0.000000360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000050905 0.000087205 -0.000062865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000056384 0.000095834 0.000068551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000303031 0.000121402 0.000005417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000438751 0.001329892 0.000014004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000022333 0.000125140 -0.000005173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000021768 -0.001742667 -0.000045185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000582039 -0.000387831 0.000016282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000194019 0.000033735 -0.000001395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000047551 0.000095452 0.000006357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000955133 0.000889037 -0.000031568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000415155 -0.000251202 0.000004562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000046956 -0.000133061 0.000000583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000184694 -0.000168014 0.000001421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000192965 0.000088220 -0.000000338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000083327 0.000056839 0.000005243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000138368 -0.000099630 -0.000003597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000044036 0.000023279 -0.000000064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000043777 -0.000099981 -0.000005745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000053678 0.000019639 0.000000097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004913 -0.000016610 -0.000000153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000062428 -0.000010814 -0.000000428</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="4.50860556"
                        y3="-0.50378351"
                        z3="-0.00030078"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.95218716"
                        y3="-1.71717933"
                        z3="1.12771481"/>
                  <atom elementType="F"
                        id="a4"
                        x3="2.95337806"
                        y3="-1.71354426"
                        z3="-1.1337945"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.15552508"
                        y3="1.45070065"
                        z3="0.00134286"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.86159853"
                        y3="0.10575149"
                        z3="-0.00022323"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.19174757"
                        y3="0.46832448"
                        z3="0.0008066"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.20435241"
                        y3="1.25750174"
                        z3="0.0010899"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.2437469"
                        y3="0.31164842"
                        z3="-0.00010772"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.52962053"
                        y3="0.94843707"
                        z3="0.00120035"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.93692509"
                        y3="-0.92749168"
                        z3="-0.00009772"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.70007713"
                        y3="1.61421457"
                        z3="0.00133626"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.14228035"
                        y3="-0.8841534"
                        z3="-0.00158063"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.60541454"
                        y3="0.03940407"
                        z3="0.00067542"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.02830389"
                        y3="-1.82282097"
                        z3="-0.0006053"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.36141732"
                        y3="-1.35438429"
                        z3="-0.00023511"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.47623899"
                        y3="2.42054171"
                        z3="0.00198484"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.72375531"
                        y3="1.97728705"
                        z3="0.00174144"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.72662658"
                        y3="2.02868254"
                        z3="0.00190863"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.90709514"
                        y3="-1.28847583"
                        z3="-0.00031301"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.63256682"
                        y3="0.41967607"
                        z3="0.00098018"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.82792839"
                        y3="-2.89985503"
                        z3="-0.00128519"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.19739963"
                        y3="-2.06125412"
                        z3="-0.00063532"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">237.18060959999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H7F3N2S/c11-10(12,13)8-6-16-9(15-8)14-7-4-2-1-3-5-7/h1-6,14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,10,11,12,7,9,8,13,2,3,4,5,6,1/E:(2,3)(4,5)(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2/rA:23SFFFNN2C3C3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;;s5;s1s5s6;s6;s7;s7;s1s9;s2s3s4s9;s10;s11;s14s15;s5;s12;s10;s11;s14;s15;s16;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000178208</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H7F3N2S)]</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="S"
                        id="a1"
                        x3="1.31953"
                        y3="2.76307"
                        z3="0.0021"/>
                  <atom elementType="F"
                        id="a2"
                        x3="4.50861"
                        y3="-0.50378"
                        z3="-0.0003"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.95219"
                        y3="-1.71718"
                        z3="1.12772"/>
                  <atom elementType="F"
                        id="a4"
                        x3="2.95338"
                        y3="-1.71354"
                        z3="-1.13379"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.15553"
                        y3="1.4507"
                        z3="0.00134"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.8616"
                        y3="0.10575"
                        z3="-0.00022"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.19175"
                        y3="0.46832"
                        z3="0.00081"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.20435"
                        y3="1.2575"
                        z3="0.00109"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.24375"
                        y3="0.31165"
                        z3="-0.00011"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.52962"
                        y3="0.94844"
                        z3="0.0012"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.93693"
                        y3="-0.92749"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.70008"
                        y3="1.61422"
                        z3="0.00134"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.14228"
                        y3="-0.88415"
                        z3="-0.00158"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.60542"
                        y3="0.0394"
                        z3="0.00068"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.0283"
                        y3="-1.82282"
                        z3="-0.00061"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.36142"
                        y3="-1.35438"
                        z3="-0.00024"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.47624"
                        y3="2.42054"
                        z3="0.00199"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.72376"
                        y3="1.97729"
                        z3="0.00174"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.72663"
                        y3="2.02868"
                        z3="0.00191"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.9071"
                        y3="-1.28848"
                        z3="-0.00031"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.63257"
                        y3="0.41968"
                        z3="0.00098"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.82793"
                        y3="-2.89986"
                        z3="-0.00129"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.1974"
                        y3="-2.06125"
                        z3="-0.00064"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
               </bondArray>
               <formula concise="C 10 H 7 F 3 N 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">237.18060959999985</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/C10H7F3N2S/c11-10(12,13)8-6-16-9(15-8)14-7-4-2-1-3-5-7/h1-6,14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,10,11,12,7,9,8,13,2,3,4,5,6,1/E:(2,3)(4,5)(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2/rA:23SFFFNN2C3C3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;;s5;s1s5s6;s6;s7;s7;s1s9;s2s3s4s9;s10;s11;s14s15;s5;s12;s10;s11;s14;s15;s16;/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-16083.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=000178208-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=3GB</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">000178208</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">32 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">31.9720718 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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">0.001747 0.000359 0.011217 0.004078</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.073888e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1146.9640577460</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">182</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">424</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">182</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">62</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">62</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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="S"
                                 id="a1"
                                 x3="1.319528"
                                 y3="2.763073"
                                 z3="0.002097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="4.508606"
                                 y3="-0.503784"
                                 z3="-0.000301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="2.952187"
                                 y3="-1.717179"
                                 z3="1.127715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="2.953378"
                                 y3="-1.713544"
                                 z3="-1.133794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.155525"
                                 y3="1.450701"
                                 z3="0.001343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.861599"
                                 y3="0.105751"
                                 z3="-0.000223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.191748"
                                 y3="0.468324"
                                 z3="0.000807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.204352"
                                 y3="1.257502"
                                 z3="0.00109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.243747"
                                 y3="0.311648"
                                 z3="-0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.529621"
                                 y3="0.948437"
                                 z3="0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.936925"
                                 y3="-0.927492"
                                 z3="-0.000098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.700077"
                                 y3="1.614215"
                                 z3="0.001336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.14228"
                                 y3="-0.884153"
                                 z3="-0.001581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.605415"
                                 y3="0.039404"
                                 z3="0.000675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.028304"
                                 y3="-1.822821"
                                 z3="-0.000605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.361417"
                                 y3="-1.354384"
                                 z3="-0.000235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.476239"
                                 y3="2.420542"
                                 z3="0.001985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.723755"
                                 y3="1.977287"
                                 z3="0.001741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.726627"
                                 y3="2.028683"
                                 z3="0.001909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.907095"
                                 y3="-1.288476"
                                 z3="-0.000313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.632567"
                                 y3="0.419676"
                                 z3="0.00098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.827928"
                                 y3="-2.899855"
                                 z3="-0.001285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.1974"
                                 y3="-2.061254"
                                 z3="-0.000635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 7 F 3 N 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">237.18060959999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H7F3N2S/c11-10(12,13)8-6-16-9(15-8)14-7-4-2-1-3-5-7/h1-6,14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,10,11,12,7,9,8,13,2,3,4,5,6,1/E:(2,3)(4,5)(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2/rA:23SFFFNN2C3C3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;;s5;s1s5s6;s6;s7;s7;s1s9;s2s3s4s9;s10;s11;s14s15;s5;s12;s10;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 4.565367 0.000000 4.899515 2.273145 0.000000 4.898960 2.273117 2.261512 0.000000 2.801465 5.991861 5.308246 5.308867 0.000000 2.696491 3.697593 2.994307 2.995055 2.424393 0.000000 4.194632 6.770505 5.701439 5.702648 1.427874 3.074799 0.000000 1.873596 4.650670 4.203404 4.203834 1.373532 1.326087 2.522716 0.000000 2.619861 2.407180 2.426934 2.426978 3.585038 1.397400 4.438261 2.248060 0.000000 5.177562 8.168356 7.098477 7.099551 2.426644 4.471346 1.421412 3.746742 5.808380 0.000000 4.921866 6.459443 5.079270 5.081162 2.503276 2.983174 1.418886 3.059292 4.360446 2.460852 0.000000 1.796049 2.785085 3.525688 3.525147 3.859068 2.378123 5.024243 2.521089 1.380188 6.265173 5.287917 0.000000 4.077339 1.418284 1.416113 1.416150 4.891082 2.486246 5.502822 3.635672 1.495762 6.919007 5.079390 2.537202 0.000000 6.520991 9.130193 7.840482 7.841887 3.727399 5.467417 2.451481 4.961615 6.854571 1.408430 2.838261 7.473302 7.802547 0.000000 6.319341 7.651462 6.086915 6.089054 3.771373 4.341743 2.439093 4.465250 5.687748 2.816237 1.411638 6.680387 6.241571 2.440320 0.000000 7.016167 8.910714 7.408960 7.410815 4.259841 5.423273 2.833678 5.260057 6.812037 2.448443 2.461788 7.660110 7.518417 1.414984 1.413019 0.000000 2.816672 6.661085 6.164330 6.164590 1.021494 3.289947 2.079209 2.043783 4.276182 2.526553 3.379581 4.253443 5.679061 3.932119 4.518301 4.751244 0.000000 2.529381 2.602251 3.938555 3.937658 4.907613 3.419735 6.104928 3.592254 2.228179 7.325981 6.362471 1.086157 2.919925 8.551635 7.747976 8.744715 5.218852 0.000000 5.099315 8.615826 7.739863 7.740578 2.635266 4.974886 2.188738 4.005910 6.212373 1.098063 3.455721 6.440055 7.460999 2.174742 3.914300 3.442108 2.284250 7.450559 0.000000 4.623084 5.472254 4.043549 4.045827 2.750420 2.252143 2.176392 2.778007 3.533865 3.446944 1.091265 4.630044 4.069511 3.929483 2.187476 3.454951 3.752432 5.666567 4.353540 0.000000 7.336425 10.183132 8.918166 8.919461 4.594227 6.501749 3.441163 5.896743 7.877055 2.168403 3.933527 8.417831 8.871185 1.095284 3.436711 2.182456 4.612866 9.485089 2.494296 5.024726 0.000000 7.019270 7.717894 6.006920 6.009443 4.660931 4.758811 3.427734 5.145711 6.002969 3.911743 2.164279 7.136923 6.301304 3.434925 1.095515 2.177170 5.489417 8.167685 5.009806 2.507218 4.345721 0.000000 8.108298 9.830171 8.234521 8.236512 5.354492 6.434857 3.928449 6.339800 7.810335 3.440891 3.451972 8.710868 8.422341 2.182478 2.182161 1.094775 5.825250 9.792692 4.346351 4.359347 2.518807 2.513494 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H7F3N2S</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="S"
                                 id="a1"
                                 x3="-1.133725"
                                 y3="2.597361"
                                 z3="-0.000034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-4.266545"
                                 y3="-0.723484"
                                 z3="-0.001138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-2.689409"
                                 y3="-1.90914"
                                 z3="-1.129876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-2.691105"
                                 y3="-1.907492"
                                 z3="1.131635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.36338"
                                 y3="1.32745"
                                 z3="0.000105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.63048"
                                 y3="-0.051754"
                                 z3="0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.41623"
                                 y3="0.362913"
                                 z3="0.000008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.007001"
                                 y3="1.111055"
                                 z3="-0.000096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.015943"
                                 y3="0.130509"
                                 z3="-0.000147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.745708"
                                 y3="0.865805"
                                 z3="0.000313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.185282"
                                 y3="-1.037052"
                                 z3="-0.00035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.494452"
                                 y3="1.425093"
                                 z3="-0.000559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.893923"
                                 y3="-1.080464"
                                 z3="0.000101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.83687"
                                 y3="-0.024723"
                                 z3="0.000277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.291792"
                                 y3="-1.913611"
                                 z3="-0.000388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.616711"
                                 y3="-1.422475"
                                 z3="-0.000071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.667484"
                                 y3="2.302627"
                                 z3="0.00037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.524181"
                                 y3="1.77063"
                                 z3="-0.000866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.924236"
                                 y3="1.949258"
                                 z3="0.000581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.161767"
                                 y3="-1.415571"
                                 z3="-0.000664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.857378"
                                 y3="0.373035"
                                 z3="0.000518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.10984"
                                 y3="-2.993911"
                                 z3="-0.000683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.464644"
                                 y3="-2.114965"
                                 z3="-0.000107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 7 F 3 N 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">237.18060959999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H7F3N2S/c11-10(12,13)8-6-16-9(15-8)14-7-4-2-1-3-5-7/h1-6,14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,10,11,12,7,9,8,13,2,3,4,5,6,1/E:(2,3)(4,5)(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2/rA:23SFFFNN2C3C3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;;s5;s1s5s6;s6;s7;s7;s1s9;s2s3s4s9;s10;s11;s14s15;s5;s12;s10;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8287344 0.2486531 0.1985678</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= 6555 NPrTT= 33767 LenC2= 5685 LenP2D= 18804.</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= 182 RedAO= T EigKep= 8.59D-04 NBF= 182</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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= 177 177 177 177 177 MxSgAt= 23 MxSgA2= 23.</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">-1191.06513238487</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1190.92382314148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.141309243391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.24314954599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.319326404516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.19698342607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.046166119923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.33019213103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133208704962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.36133581274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031143681711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.36295430808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001618495342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.36331549879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000361190705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.36337863809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063139301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.36337947597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000837880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.36348817003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108694056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.36348825209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.36348826218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.36348840087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000138681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.36348840973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.36348841069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.36348841075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.36348841076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-1191.36348841</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">1.186721674196e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.101619205791e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.576569985439e+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=141854131.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120448 IEndB=      120448 NGot=   402653184 MDV=   263863206</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   263863206 LenY=   263829641</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=  16653 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 402652768 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=141740798.</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= 16653 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 1.03D-14 1.39D-09 XBig12= 5.34D+02 1.60D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 1.03D-14 1.39D-09 XBig12= 1.63D+02 2.41D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 1.03D-14 1.39D-09 XBig12= 7.77D-01 9.66D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 1.03D-14 1.39D-09 XBig12= 1.14D-03 4.92D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">62 vectors produced by pass 4 Test12= 1.03D-14 1.39D-09 XBig12= 4.18D-07 6.00D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.03D-14 1.39D-09 XBig12= 4.66D-11 7.30D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.03D-14 1.39D-09 XBig12= 4.06D-15 7.74D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 357 with 72 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 146.42 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">224.123 -24.038 156.267 0.012 0.006 58.873</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">405.816 -45.658 354.183 0.036 0.013 91.476</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">PT1002S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-14T03:10:29.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-88.14876 -24.30766 -24.30082 -24.30081 -14.07503 -14.02939 -10.15838 -10.02934 -9.98126 -9.97120 -9.96389 -9.92311 -9.91960 -9.91503 -9.91234 -9.90960 -7.74997 -5.77199 -5.76776 -5.76091 -1.18817 -1.11355 -1.10799 -0.94093 -0.88944 -0.78563 -0.76285 -0.73651 -0.69169 -0.68779 -0.63456 -0.60164 -0.58156 -0.56215 -0.53678 -0.51994 -0.51553 -0.50949 -0.48888 -0.47539 -0.45101 -0.41611 -0.41265 -0.40481 -0.39413 -0.38874 -0.38792 -0.38523 -0.37718 -0.36655 -0.36013 -0.35064 -0.34205 -0.34176 -0.33062 -0.31532 -0.31353 -0.27740 -0.25607 -0.25022 -0.23705 -0.19871</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.08404 -0.05809 -0.05023 -0.04576 -0.01108 0.00458 0.03470 0.04247 0.04722 0.08846 0.09297 0.09400 0.10468 0.12445 0.13009 0.14862 0.15988 0.16702 0.17913 0.19334 0.21203 0.21491 0.23594 0.24114 0.24830 0.26242 0.26470 0.27271 0.28177 0.28411 0.29259 0.30354 0.31670 0.32164 0.33708 0.33905 0.34675 0.34929 0.36268 0.37322 0.37952 0.38192 0.38973 0.39265 0.40900 0.41287 0.41873 0.42834 0.43429 0.45187 0.46480 0.47617 0.47788 0.50676 0.55429 0.57126 0.57722 0.58138 0.58641 0.60130 0.60828 0.62033 0.62220 0.65068 0.69911 0.72686 0.73925 0.76898 0.77623 0.80164 0.80950 0.81788 0.88323 0.88742 0.88962 0.89836 0.92374 0.94758 0.95073 0.95582 0.96572 0.99203 0.99875 1.03685 1.08840 1.09588 1.10455 1.12498 1.13795 1.15140 1.18939 1.26292 1.28210 1.36192 1.39879 1.44754 1.50081 1.77378 1.85013 2.18703 5.05770 5.08357 5.17056 7.37596 22.23672 22.30727 22.41649 22.45794 22.53839 22.54941 22.62085 22.62237 22.66480 22.76128 31.46896 31.51760 52.90045 52.92534 53.05958 191.62954</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">S F F F N N C C C C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">0.259887 -0.164429 -0.152616 -0.152640 -0.373218 -0.053416 0.465839 -0.206851 0.338328 -0.453035 -0.331893 -0.638725 0.282390 -0.196917 -0.222533 -0.251826 0.320597 0.301481 0.220680 0.315888 0.229655 0.231183 0.232173</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">S F F F N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.259887 -0.164429 -0.152616 -0.152640 -0.052621 -0.053416 0.465839 -0.206851 0.338328 -0.232356 -0.016005 -0.337244 0.282390 0.032739 0.008650 -0.019654</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">1.29569630e+00 1.62753382e+00 -2.14307812e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.24123156e+02 -2.40380858e+01 1.56266609e+02 1.23211819e-02 5.86257186e-03 5.88726715e+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">-5.3292 -4.4656 -0.0012 -0.0010 0.0019 5.0588 27.0806 44.2260 60.3501</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="63">26.9388 44.2163 60.3476 66.6799 116.3909 171.1457 207.1155 256.5788 262.4009 262.9905 321.5885 324.5261 386.4488 409.4623 460.0390 493.0540 513.9293 525.0857 557.6414 569.7144 578.6429 614.4302 634.3503 675.8583 698.2272 742.2381 762.3986 765.5816 804.0247 816.4162 841.5265 883.2752 918.4962 973.7643 984.8519 997.7897 1005.0518 1015.8565 1027.3707 1032.6028 1090.8188 1141.8699 1174.0101 1184.9542 1192.9393 1250.8654 1326.8869 1358.4048 1384.2778 1436.4395 1483.2401 1518.7300 1524.4311 1596.4293 1607.1804 1615.5209 3109.6591 3136.5918 3148.4159 3168.7502 3190.7123 3261.8045 3546.8307</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">12.3076 4.3503 6.7900 8.6451 12.1619 7.8607 5.4330 11.0508 3.9180 7.3795 14.2519 10.6948 10.5346 2.9287 9.0844 2.5251 13.7849 11.2103 6.4792 1.4756 7.7685 6.8342 14.0787 4.5927 2.0734 7.5136 1.4483 1.6064 6.4388 6.0041 1.2693 9.9148 1.4065 1.3515 6.1463 9.1035 1.3597 4.9670 2.7488 2.9294 1.5872 2.7838 1.0534 2.4217 1.1179 2.5330 1.4172 8.3713 6.6358 2.3037 2.3346 1.8114 6.0540 6.7293 5.6235 6.3835 1.0891 1.0868 1.0933 1.0995 1.0956 1.0969 1.0763</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0053 0.0050 0.0146 0.0226 0.0971 0.1357 0.1373 0.4286 0.1589 0.3007 0.8684 0.6636 0.9269 0.2893 1.1328 0.3617 2.1452 1.8211 1.1871 0.2822 1.5325 1.5201 3.3379 1.2360 0.5956 2.4389 0.4960 0.5547 2.4524 2.3579 0.5296 4.5575 0.6991 0.7551 3.5124 5.3399 0.8092 3.0200 1.7094 1.8403 1.1128 2.1386 0.8554 2.0034 0.9373 2.3351 1.4701 9.1013 7.4919 2.8006 3.0261 2.4617 8.2891 10.1047 8.5583 9.8160 6.2051 6.2995 6.3850 6.5045 6.5716 6.8757 7.9773</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">0.0303 0.0016 0.3645 0.9374 0.1344 0.1970 0.0004 4.9455 7.9076 0.0525 4.7962 0.0014 1.7684 0.0115 1.1918 54.6307 0.3646 16.2123 7.1718 35.4849 3.9351 3.4508 18.3591 0.9875 39.7637 17.2777 11.7103 148.1064 25.1346 3.5379 0.1277 78.5475 9.6635 0.0762 0.0540 224.7308 23.1502 175.7126 85.0592 22.6864 26.1208 17.6899 1.7317 199.7772 3.3736 58.6012 18.6021 38.6016 23.1911 40.5967 69.9878 45.9021 69.9068 504.7628 343.8261 16.9248 14.1244 0.1443 26.1541 21.8684 11.3061 17.4775 41.8172</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">16 9 9 9 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
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               <property>
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                        <array dataType="xsd:double" id="a1.33" size="3">0.000063725 0.000062054 0.000006777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000946545 0.000874628 -0.000031733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000407096 -0.000257963 0.000005419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000051503 -0.000123102 0.000000475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000187096 -0.000174816 0.000001454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000217389 0.000138150 -0.000000402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000070442 0.000058557 0.000005524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000142769 -0.000077725 -0.000003484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000041804 0.000023931 -0.000000118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000048860 -0.000072664 -0.000006564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000051763 0.000016587 0.000000181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000002643 -0.000015401 -0.000000165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000064412 -0.000013060 -0.000000466</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="4.508606"
                        y3="-0.503784"
                        z3="-0.000301"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.952187"
                        y3="-1.717179"
                        z3="1.127715"/>
                  <atom elementType="F"
                        id="a4"
                        x3="2.953378"
                        y3="-1.713544"
                        z3="-1.133794"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.155525"
                        y3="1.450701"
                        z3="0.001343"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.861599"
                        y3="0.105751"
                        z3="-0.000223"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.191748"
                        y3="0.468324"
                        z3="0.000807"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.204352"
                        y3="1.257502"
                        z3="0.00109"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.243747"
                        y3="0.311648"
                        z3="-0.000108"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.529621"
                        y3="0.948437"
                        z3="0.0012"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.936925"
                        y3="-0.927492"
                        z3="-0.000098"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.700077"
                        y3="1.614215"
                        z3="0.001336"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.14228"
                        y3="-0.884153"
                        z3="-0.001581"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.605415"
                        y3="0.039404"
                        z3="0.000675"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.028304"
                        y3="-1.822821"
                        z3="-0.000605"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.361417"
                        y3="-1.354384"
                        z3="-0.000235"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.476239"
                        y3="2.420542"
                        z3="0.001985"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.723755"
                        y3="1.977287"
                        z3="0.001741"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.726627"
                        y3="2.028683"
                        z3="0.001909"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.907095"
                        y3="-1.288476"
                        z3="-0.000313"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.632567"
                        y3="0.419676"
                        z3="0.00098"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.827928"
                        y3="-2.899855"
                        z3="-0.001285"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.1974"
                        y3="-2.061254"
                        z3="-0.000635"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">237.18060959999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H7F3N2S/c11-10(12,13)8-6-16-9(15-8)14-7-4-2-1-3-5-7/h1-6,14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,10,11,12,7,9,8,13,2,3,4,5,6,1/E:(2,3)(4,5)(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2/rA:23SFFFNN2C3C3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;;s5;s1s5s6;s6;s7;s7;s1s9;s2s3s4s9;s10;s11;s14s15;s5;s12;s10;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
