<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000297481</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.07401"
                        y3="-1.82249"
                        z3="0.04345"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-2.65773"
                        y3="1.7567"
                        z3="0.1214"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-1.28241"
                        y3="1.1236"
                        z3="-1.33058"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-3.39308"
                        y3="-0.81651"
                        z3="0.68108"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-3.0265"
                        y3="-0.87196"
                        z3="-1.38966"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.66042"
                        y3="0.74297"
                        z3="0.98078"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.04785"
                        y3="-0.68556"
                        z3="1.04181"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.52875"
                        y3="1.70161"
                        z3="0.70847"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.7529"
                        y3="0.77836"
                        z3="-0.11157"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.32433"
                        y3="-0.56014"
                        z3="0.45783"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.6542"
                        y3="0.80645"
                        z3="0.26798"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.41743"
                        y3="-0.62744"
                        z3="-0.2234"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.22853"
                        y3="-1.56104"
                        z3="0.1335"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.88706"
                        y3="1.17125"
                        z3="-0.25223"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.47763"
                        y3="-1.18862"
                        z3="-0.39447"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.80067"
                        y3="0.15517"
                        z3="-0.58483"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.13322"
                        y3="0.99692"
                        z3="1.9609"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.01547"
                        y3="-1.07282"
                        z3="2.08627"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.8028"
                        y3="2.24809"
                        z3="1.63278"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.29876"
                        y3="2.4852"
                        z3="-0.03642"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.98497"
                        y3="-2.61226"
                        z3="0.27358"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.14649"
                        y3="2.21558"
                        z3="-0.40656"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.19645"
                        y3="-1.96274"
                        z3="-0.65943"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.77177"
                        y3="0.42617"
                        z3="-0.99808"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
               </bondArray>
               <formula concise="C11H8F4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.1763127999999</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/C11H8F4S/c12-10(13)8-5-6-3-1-2-4-7(6)9(8)16-11(10,14)15/h1-4,8-9H,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,13,8,11,10,6,7,9,12,2,3,4,5,1/E:(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:24SFFFFCCCCC3C3CC3C3C3C3HHHHHHHH/rB:;;;;;s1s6;s6;s2s3s6;s7;s8s10;s1s4s5s9;s10;s11;s13;s14s15;s6;s7;s8;s8;s13;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-18377.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=000297481.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000297481</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">32 19 19 19 19 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 4 5 6 6 6 6 7 7 8 8 8 9 10 10 11 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">7 12 9 9 12 12 7 8 9 17 10 18 11 19 20 12 11 13 14 15 21 16 22 16 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.8282 1.8177 1.3528 1.3515 1.3438 1.3382 1.5555 1.5515 1.5453 1.1174 1.4965 1.1144 1.504 1.1082 1.1053 1.559 1.4186 1.3873 1.387 1.4063 1.0881 1.4063 1.0871 1.3951 1.0891 1.0896</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">7 7 7 7 8 8 9 1 1 1 6 6 10 6 6 6 11 11 19 2 2 2 3 3 6 7 7 11 8 8 10 1 1 1 4 4 5 10 10 15 11 11 16 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">12 8 9 17 9 17 17 6 10 18 10 18 18 11 19 20 19 20 20 3 6 12 6 12 12 11 13 13 10 14 14 4 5 9 5 9 9 15 21 21 16 22 22 16 23 23 15 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">94.9421 105.8118 109.0971 109.9332 113.8055 109.7439 108.4019 109.1869 110.712 108.1801 105.5934 111.5521 111.6049 104.9039 110.3554 113.3793 110.6549 112.3497 105.3043 101.7376 111.5725 112.2952 113.4113 108.3033 109.3541 110.2525 128.9309 120.8092 111.1103 128.2052 120.6817 110.1992 110.1316 105.5022 103.323 112.8352 114.9154 118.4005 121.4012 120.1969 118.4339 121.2022 120.3633 120.7946 119.2971 119.908 120.8793 119.2744 119.8463</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">12 12 12 7 7 7 8 8 8 9 9 9 17 17 17 7 7 7 9 9 9 17 17 17 7 7 7 8 8 8 17 17 17 1 1 6 6 18 18 6 6 19 19 20 20 2 2 2 3 3 3 6 6 6 7 7 13 13 7 7 11 11 8 8 10 10 10 10 21 21 11 11 22 22 13 13 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">7 7 7 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 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="78">6 10 18 4 5 9 1 10 18 1 10 18 1 10 18 11 19 20 11 19 20 11 19 20 2 3 12 2 3 12 2 3 12 11 13 11 13 11 13 10 14 10 14 10 14 1 4 5 1 4 5 1 4 5 8 14 8 14 15 21 15 21 16 22 16 22 16 23 16 23 15 24 15 24 14 24 14 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">-9.1818 -125.0218 112.3967 -95.9987 150.6488 26.0861 -133.8077 -14.7364 106.6788 -10.9887 108.0826 -130.5022 107.7563 -133.1724 -11.7571 14.5749 -104.6394 137.5144 -105.1999 135.5858 17.7396 133.1367 13.9224 -103.9238 155.6312 -90.1915 30.7927 -86.4705 27.7068 148.691 35.9345 150.1118 -88.904 127.4903 -53.5065 9.436 -171.5609 -111.9451 67.0581 -9.3387 171.2666 109.6744 -69.7203 -132.9399 47.6653 -161.0161 -40.6457 77.4727 87.44 -152.1896 -34.0711 -36.599 83.7714 -158.1101 -0.058 179.389 -179.1551 0.2918 -179.2307 1.1938 -0.3196 -179.895 179.2777 -1.0121 -0.0657 179.6444 0.1328 -179.657 179.7136 -0.0762 -0.121 179.7681 -179.8337 0.0554 0.0887 -179.7997 179.8773 -0.0111</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">144</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 6786 NPrTT= 34812 LenC2= 6228 LenP2D= 21003.</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= 184 RedAO= T EigKep= 6.44D-04 NBF= 184</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 144</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="66">0.00244 0.00468 0.00927 0.01343 0.01579 0.02051 0.02086 0.02090 0.02133 0.02157 0.02170 0.02535 0.03572 0.03816 0.04643 0.04902 0.05186 0.05830 0.06046 0.06361 0.06959 0.07832 0.08200 0.08695 0.09422 0.09694 0.12891 0.14197 0.15852 0.15997 0.16000 0.16001 0.17189 0.17549 0.18222 0.19211 0.21191 0.22000 0.22325 0.22772 0.23618 0.24564 0.24773 0.26332 0.26862 0.29341 0.30563 0.31895 0.32134 0.32491 0.32748 0.33100 0.34865 0.34924 0.35042 0.35161 0.37931 0.41574 0.41696 0.44705 0.45735 0.46695 0.48094 0.50059 0.55025 0.57595</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.80865068D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00132643 0.00000091</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000517 0.00000513</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="153">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="153">3.67625 3.51585 2.69509 2.70124 2.71694 2.66451 2.96073 2.94812 2.89807 2.08383 2.85742 2.08202 2.87646 2.09025 2.08618 2.94436 2.67789 2.66371 2.66317 2.67243 2.07111 2.67442 2.07079 2.67787 2.06990 2.07039 1.59464 1.84642 1.88586 1.94334 1.96791 1.96509 1.85533 1.89587 1.99573 1.81671 1.82811 1.95559 1.97406 1.81439 1.91630 1.95443 1.93811 1.96985 1.87143 1.84253 1.94430 1.93701 1.95231 1.88189 1.90457 1.92453 2.24630 2.11160 1.94254 2.24120 2.09914 1.95177 1.94935 1.86896 1.84565 1.88168 1.96679 2.07261 2.11027 2.10009 2.07665 2.10704 2.09946 2.10146 2.09240 2.08931 2.10487 2.09071 2.08759 -0.03622 -2.07072 2.05010 -1.64043 2.57819 0.41721 -2.47489 -0.33539 1.81103 -0.36319 1.77631 -2.36045 1.66806 -2.47563 -0.32920 0.32882 -1.74575 2.46065 -1.72880 2.47982 0.40303 2.45514 0.38057 -1.69622 2.84063 -1.38493 0.69588 -1.40826 0.64937 2.73018 0.75293 2.81056 -1.39182 2.28942 -0.89415 0.21619 -2.96738 -1.91824 1.18137 -0.20770 2.96096 1.85187 -1.26266 -2.32929 0.83936 -2.86959 -0.76672 1.26337 1.40354 -2.77678 -0.74669 -0.72049 1.38238 -2.87072 -0.00556 3.11148 -3.10894 0.00810 -3.10502 0.05896 -0.00936 -3.12858 3.11070 -0.03888 -0.00171 3.13190 0.00441 -3.13019 3.12376 -0.01084 -0.00318 3.13282 -3.13683 -0.00082 0.00183 -3.13419 3.13644 0.00043</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="153">-0.00009 0.00008 -0.00014 0.00005 0.00027 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00011 0.00001 0.00000 0.00002 0.00005 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00002 -0.00001 0.00003 -0.00006 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00006 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="153">-0.00009 -0.00023 -0.00044 0.00002 0.00053 -0.00019 -0.00012 -0.00012 -0.00003 0.00004 0.00003 0.00002 -0.00002 0.00007 -0.00003 0.00050 0.00007 -0.00007 -0.00006 0.00009 0.00002 0.00010 0.00002 -0.00006 0.00001 0.00001 0.00008 -0.00006 0.00012 0.00022 -0.00007 0.00010 -0.00027 -0.00005 0.00000 -0.00014 0.00001 0.00005 0.00013 -0.00002 -0.00040 0.00026 -0.00015 0.00023 0.00005 0.00027 0.00001 0.00017 -0.00008 -0.00006 -0.00029 -0.00007 0.00006 0.00002 -0.00007 0.00011 -0.00004 -0.00003 0.00020 0.00003 0.00014 -0.00019 -0.00017 0.00001 0.00004 -0.00005 0.00004 0.00002 -0.00006 -0.00001 -0.00004 0.00006 -0.00002 -0.00002 0.00004 0.00039 0.00041 0.00035 0.00004 -0.00025 -0.00018 -0.00052 -0.00054 -0.00036 -0.00059 -0.00061 -0.00043 -0.00073 -0.00075 -0.00056 0.00070 0.00107 0.00111 0.00064 0.00102 0.00106 0.00098 0.00136 0.00140 0.00035 0.00065 0.00033 0.00029 0.00059 0.00027 0.00017 0.00047 0.00016 0.00011 0.00037 0.00017 0.00043 0.00003 0.00029 -0.00061 -0.00066 -0.00116 -0.00121 -0.00105 -0.00109 0.00008 -0.00004 -0.00008 -0.00030 -0.00042 -0.00046 0.00000 -0.00012 -0.00016 0.00028 0.00033 0.00005 0.00009 -0.00032 -0.00052 -0.00003 -0.00023 -0.00003 -0.00019 -0.00008 -0.00024 -0.00003 -0.00022 0.00017 -0.00002 0.00001 -0.00007 0.00017 0.00009 0.00005 0.00012 0.00023 0.00031</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="153">-0.00032 0.00031 -0.00021 0.00007 0.00032 0.00002 -0.00010 0.00012 0.00006 -0.00003 0.00014 -0.00005 -0.00001 -0.00002 -0.00002 0.00009 0.00002 -0.00001 0.00003 0.00005 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00010 -0.00006 -0.00012 -0.00009 0.00009 0.00001 0.00015 0.00018 0.00001 0.00033 -0.00016 -0.00023 -0.00013 -0.00013 0.00029 -0.00009 0.00000 -0.00005 0.00000 0.00004 0.00022 -0.00002 0.00008 -0.00014 -0.00017 0.00003 -0.00005 0.00001 -0.00009 0.00008 0.00000 0.00005 0.00018 0.00012 -0.00011 -0.00044 0.00017 -0.00001 0.00008 -0.00007 0.00000 0.00006 -0.00005 0.00000 -0.00006 0.00006 0.00000 -0.00008 0.00008 0.00084 0.00091 0.00083 -0.00011 -0.00013 -0.00054 -0.00090 -0.00088 -0.00128 -0.00089 -0.00087 -0.00127 -0.00082 -0.00081 -0.00121 0.00108 0.00101 0.00088 0.00121 0.00114 0.00101 0.00094 0.00087 0.00074 0.00042 0.00067 0.00042 0.00033 0.00057 0.00033 0.00050 0.00075 0.00051 0.00048 0.00032 0.00036 0.00020 0.00083 0.00067 -0.00088 -0.00064 -0.00061 -0.00038 -0.00065 -0.00041 0.00004 -0.00008 -0.00039 0.00008 -0.00003 -0.00034 0.00018 0.00006 -0.00025 0.00035 0.00013 0.00049 0.00028 -0.00012 0.00012 -0.00030 -0.00005 -0.00031 -0.00011 -0.00005 0.00015 0.00010 0.00034 -0.00015 0.00010 -0.00014 -0.00005 -0.00035 -0.00026 0.00012 0.00003 -0.00012 -0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="153">-0.00041 0.00009 -0.00066 0.00009 0.00084 -0.00016 -0.00024 0.00000 0.00002 0.00001 0.00016 -0.00002 -0.00002 0.00006 -0.00005 0.00060 0.00010 -0.00007 -0.00004 0.00014 0.00002 0.00011 0.00004 -0.00003 0.00001 0.00001 -0.00003 -0.00013 -0.00002 0.00015 0.00003 0.00010 -0.00012 0.00012 0.00002 0.00021 -0.00016 -0.00018 -0.00001 -0.00016 -0.00011 0.00017 -0.00015 0.00018 0.00004 0.00031 0.00023 0.00015 0.00000 -0.00020 -0.00047 -0.00005 0.00003 0.00003 -0.00016 0.00020 -0.00004 0.00002 0.00038 0.00016 0.00004 -0.00063 -0.00001 0.00000 0.00012 -0.00012 0.00004 0.00008 -0.00011 -0.00001 -0.00010 0.00012 -0.00002 -0.00010 0.00011 0.00123 0.00134 0.00118 -0.00007 -0.00038 -0.00072 -0.00142 -0.00143 -0.00164 -0.00147 -0.00147 -0.00169 -0.00155 -0.00155 -0.00177 0.00177 0.00208 0.00198 0.00186 0.00217 0.00208 0.00192 0.00223 0.00214 0.00077 0.00132 0.00076 0.00061 0.00116 0.00060 0.00068 0.00123 0.00067 0.00058 0.00068 0.00053 0.00063 0.00086 0.00097 -0.00149 -0.00130 -0.00178 -0.00158 -0.00170 -0.00151 0.00012 -0.00012 -0.00047 -0.00022 -0.00046 -0.00081 0.00018 -0.00005 -0.00041 0.00063 0.00046 0.00053 0.00036 -0.00044 -0.00040 -0.00033 -0.00028 -0.00034 -0.00030 -0.00013 -0.00009 0.00006 0.00013 0.00002 0.00008 -0.00013 -0.00012 -0.00017 -0.00016 0.00017 0.00016 0.00010 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="153">3.67584 3.51594 2.69444 2.70134 2.71778 2.66435 2.96049 2.94812 2.89809 2.08385 2.85758 2.08199 2.87644 2.09031 2.08613 2.94496 2.67799 2.66364 2.66314 2.67258 2.07113 2.67452 2.07082 2.67784 2.06991 2.07040 1.59461 1.84629 1.88583 1.94349 1.96794 1.96520 1.85521 1.89598 1.99575 1.81692 1.82795 1.95541 1.97405 1.81423 1.91619 1.95460 1.93796 1.97003 1.87147 1.84284 1.94453 1.93716 1.95231 1.88169 1.90410 1.92448 2.24632 2.11163 1.94238 2.24140 2.09910 1.95179 1.94972 1.86912 1.84568 1.88105 1.96679 2.07261 2.11040 2.09996 2.07669 2.10712 2.09935 2.10145 2.09229 2.08942 2.10485 2.09061 2.08770 -0.03499 -2.06938 2.05128 -1.64049 2.57781 0.41649 -2.47631 -0.33682 1.80939 -0.36466 1.77484 -2.36214 1.66651 -2.47718 -0.33097 0.33059 -1.74367 2.46263 -1.72694 2.48199 0.40511 2.45706 0.38280 -1.69408 2.84140 -1.38361 0.69664 -1.40765 0.65053 2.73078 0.75361 2.81178 -1.39115 2.29000 -0.89347 0.21672 -2.96675 -1.91738 1.18234 -0.20919 2.95966 1.85009 -1.26425 -2.33099 0.83786 -2.86947 -0.76684 1.26290 1.40332 -2.77724 -0.74750 -0.72031 1.38232 -2.87113 -0.00493 3.11194 -3.10841 0.00847 -3.10546 0.05856 -0.00969 -3.12886 3.11036 -0.03918 -0.00184 3.13181 0.00448 -3.13007 3.12378 -0.01076 -0.00332 3.13270 -3.13700 -0.00098 0.00199 -3.13403 3.13655 0.00052</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">0.000269 0.000032 0.005545 0.001327</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.469842e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 4 5 6 6 6 6 7 7 8 8 8 9 10 10 11 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">7 12 9 9 12 12 7 8 9 17 10 18 11 19 20 12 11 13 14 15 21 16 22 16 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.9454 1.8605 1.4262 1.4294 1.4377 1.41 1.5668 1.5601 1.5336 1.1027 1.5121 1.1018 1.5222 1.1061 1.104 1.5581 1.4171 1.4096 1.4093 1.4142 1.096 1.4152 1.0958 1.4171 1.0953 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">7 7 7 7 8 8 9 1 1 1 6 6 10 6 6 6 11 11 19 2 2 2 3 3 6 7 7 11 8 8 10 1 1 1 4 4 5 10 10 15 11 11 16 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">12 8 9 17 9 17 17 6 10 18 10 18 18 11 19 20 19 20 20 3 6 12 6 12 12 11 13 13 10 14 14 4 5 9 5 9 9 15 21 21 16 22 22 16 23 23 15 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">91.366 105.7924 108.0516 111.3455 112.7527 112.5916 106.3025 108.6252 114.3469 104.09 104.7427 112.0469 113.1053 103.9569 109.7958 111.9808 111.0454 112.8639 107.2251 105.5693 111.4001 110.9824 111.8593 107.8246 109.1239 110.2675 128.7034 120.9859 111.2991 128.4113 120.2718 111.8282 111.6893 107.0836 105.7478 107.8125 112.6889 118.7516 120.9098 120.326 118.9834 120.7246 120.2905 120.4049 119.8855 119.7084 120.6003 119.7889 119.6101</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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">12 12 12 7 7 7 8 8 8 9 9 9 17 17 17 7 7 7 9 9 9 17 17 17 7 7 7 8 8 8 17 17 17 1 1 6 6 18 18 6 6 19 19 20 20 2 2 2 3 3 3 6 6 6 7 7 13 13 7 7 11 11 8 8 10 10 10 10 21 21 11 11 22 22 13 13 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">7 7 7 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 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="77">6 10 18 4 5 9 1 10 18 1 10 18 1 10 18 11 19 20 11 19 20 11 19 20 2 3 12 2 3 12 2 3 12 11 13 11 13 11 13 10 14 10 14 10 14 1 4 5 1 4 5 1 4 5 8 14 8 14 15 21 15 21 16 22 16 22 16 23 16 23 15 24 15 24 14 24 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">-2.0753 -118.6435 117.4619 -93.9896 147.7194 23.9045 -141.8008 -19.2165 103.7645 -20.8092 101.7751 -135.2439 95.5727 -141.843 -18.862 18.8398 -100.0239 140.9847 -99.053 142.0834 23.0919 140.6689 21.8052 -97.1862 162.7559 -79.3505 39.8711 -80.6875 37.2061 156.4277 43.1395 161.0331 -79.7453 131.1741 -51.2312 12.3869 -170.0184 -109.9069 67.6877 -11.9001 169.6503 106.1044 -72.3453 -133.4584 48.0919 -164.4153 -43.9297 72.3857 80.4167 -159.0978 -42.7823 -41.2812 79.2043 -164.4802 -0.3186 178.2748 -178.1292 0.4643 -177.9043 3.3779 -0.5365 -179.2543 178.2297 -2.2277 -0.0978 179.4448 0.2529 -179.3467 178.9784 -0.6213 -0.1824 179.4975 -179.727 -0.0471 0.1046 -179.5759 179.7049</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.074009"
                                 y3="-1.822486"
                                 z3="0.043454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.657725"
                                 y3="1.756703"
                                 z3="0.121402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-1.282413"
                                 y3="1.123605"
                                 z3="-1.330578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-3.393076"
                                 y3="-0.816505"
                                 z3="0.681082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-3.026495"
                                 y3="-0.871959"
                                 z3="-1.389657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.660419"
                                 y3="0.742967"
                                 z3="0.980781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.047853"
                                 y3="-0.685555"
                                 z3="1.041806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.528748"
                                 y3="1.701605"
                                 z3="0.708474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.752897"
                                 y3="0.778362"
                                 z3="-0.11157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.324325"
                                 y3="-0.560144"
                                 z3="0.457827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.654195"
                                 y3="0.806452"
                                 z3="0.267978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.417433"
                                 y3="-0.627439"
                                 z3="-0.223399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.228526"
                                 y3="-1.561035"
                                 z3="0.133504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.887064"
                                 y3="1.17125"
                                 z3="-0.252229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.477632"
                                 y3="-1.188624"
                                 z3="-0.394473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.800673"
                                 y3="0.155174"
                                 z3="-0.584834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.133223"
                                 y3="0.996922"
                                 z3="1.960896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.015472"
                                 y3="-1.072825"
                                 z3="2.086274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.802798"
                                 y3="2.248089"
                                 z3="1.632775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.298763"
                                 y3="2.485196"
                                 z3="-0.03642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.984972"
                                 y3="-2.612262"
                                 z3="0.273583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.146495"
                                 y3="2.215584"
                                 z3="-0.406564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.196452"
                                 y3="-1.962742"
                                 z3="-0.659434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.771771"
                                 y3="0.426171"
                                 z3="-0.998076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C11H8F4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.1763127999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H8F4S/c12-10(13)8-5-6-3-1-2-4-7(6)9(8)16-11(10,14)15/h1-4,8-9H,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,13,8,11,10,6,7,9,12,2,3,4,5,1/E:(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:24SFFFFCCCCC3C3CC3C3C3C3HHHHHHHH/rB:;;;;;s1s6;s6;s2s3s6;s7;s8s10;s1s4s5s9;s10;s11;s13;s14s15;s6;s7;s8;s8;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9915701 0.3599421 0.3068187</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  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">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>
                        <scalar dataType="xsd:string" dictRef="x:label">24  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="184">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="184">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   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="184">0.74106 1.22732 0.97780 1.00768 1.08920 0.80986 1.79391 1.79763 1.80534 0.21121 0.21092 0.20910 0.64683 0.69227 0.79797 0.38228 0.54362 0.70607 1.13094 0.86130 1.02623 0.90269 1.29047 1.23903 1.41555 0.40065 0.38109 0.48929 1.13095 0.86129 1.02694 0.90217 1.39045 1.38450 1.16981 0.46578 0.47378 0.31865 1.13096 0.86128 1.02758 0.89718 1.24260 1.40884 1.29041 0.36454 0.47504 0.40664 1.13095 0.86128 1.02853 0.89706 1.34197 1.40267 1.19847 0.43096 0.46947 0.33591 1.17430 0.81406 0.72307 0.58664 0.87948 0.85537 0.89735 0.08503 0.01402 0.17339 1.17428 0.81399 0.70289 0.86277 0.87660 0.84702 0.91968 0.10786 0.13722 0.31222 1.17422 0.81416 0.72044 0.68913 0.84783 0.90782 0.93831 0.10558 0.15675 0.23388 1.17457 0.81379 0.79619 0.30935 0.83482 0.81475 0.78023 0.08627 0.05000 0.05368 1.17435 0.81381 0.75716 0.34594 0.87754 0.92973 0.80426 -0.08730 -0.13798 0.12773 1.17438 0.81382 0.75907 0.38923 0.90506 0.90064 0.79326 -0.05232 -0.11469 0.15402 1.17451 0.81384 0.77186 0.57977 0.81455 0.94914 0.69359 0.11734 0.13380 0.10357 1.17434 0.81403 0.75235 0.53562 0.90034 0.94743 0.78932 0.05661 0.19409 0.21469 1.17433 0.81403 0.75141 0.53920 0.90207 0.94500 0.79207 0.06944 0.20069 0.21376 1.17439 0.81414 0.75622 0.51209 0.90413 0.93291 0.78346 0.08851 0.05153 0.21380 1.17439 0.81414 0.75701 0.51385 0.91586 0.91933 0.78240 0.15866 -0.03210 0.22433 0.50592 0.20016 0.50706 0.17262 0.50994 0.24759 0.50798 0.22805 0.51830 0.23068 0.51922 0.22866 0.51844 0.24700 0.51849 0.24735</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.9065 0.8214 2.4128</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6644</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.7279 -94.0435 -98.2777</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.3548 -4.0940 1.0777</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.7115 3.9729 -0.2613 -0.3548 -4.0940 1.0777</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">73.1034 37.5952 2.0982 27.5209 10.6274 -21.7405 0.3625 15.2026 -2.2138 -2.3037</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2954.0584 -956.1708 -369.8716 -36.3329 -68.5538 -24.2254 -6.6103 4.2131 -5.8524 -644.4979 -592.2183 -228.3861 1.6847 1.1294 -9.0119</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="-1.205582"
                                 y3="-1.967986"
                                 z3="0.173039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.573081"
                                 y3="1.827291"
                                 z3="-0.079763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-1.010019"
                                 y3="0.872839"
                                 z3="-1.427908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-3.471515"
                                 y3="-0.562652"
                                 z3="0.812092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-3.112004"
                                 y3="-0.852301"
                                 z3="-1.411067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.678369"
                                 y3="0.719853"
                                 z3="0.999894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.037832"
                                 y3="-0.707436"
                                 z3="1.085133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.510846"
                                 y3="1.706891"
                                 z3="0.786897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.671085"
                                 y3="0.726189"
                                 z3="-0.16903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.328012"
                                 y3="-0.554516"
                                 z3="0.454682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.641522"
                                 y3="0.817523"
                                 z3="0.289349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.443023"
                                 y3="-0.627061"
                                 z3="-0.190483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.250845"
                                 y3="-1.558041"
                                 z3="0.09661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.88606"
                                 y3="1.202077"
                                 z3="-0.248557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.499114"
                                 y3="-1.172461"
                                 z3="-0.444765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.813479"
                                 y3="0.198531"
                                 z3="-0.616924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.264307"
                                 y3="0.95154"
                                 z3="1.904871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.003394"
                                 y3="-1.081054"
                                 z3="2.120786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.776188"
                                 y3="2.186603"
                                 z3="1.747604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.256154"
                                 y3="2.513857"
                                 z3="0.077908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.002423"
                                 y3="-2.619058"
                                 z3="0.213693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.132665"
                                 y3="2.26063"
                                 z3="-0.388044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.225881"
                                 y3="-1.93718"
                                 z3="-0.739363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.781631"
                                 y3="0.482427"
                                 z3="-1.04405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C11H8F4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.1763127999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H8F4S/c12-10(13)8-5-6-3-1-2-4-7(6)9(8)16-11(10,14)15/h1-4,8-9H,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,13,8,11,10,6,7,9,12,2,3,4,5,1/E:(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:24SFFFFCCCCC3C3CC3C3C3C3HHHHHHHH/rB:;;;;;s1s6;s6;s2s3s6;s7;s8s10;s1s4s5s9;s10;s11;s13;s14s15;s6;s7;s8;s8;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 4.042041 0.000000 3.266736 2.274124 0.000000 2.741862 2.704518 3.624527 0.000000 2.718197 3.040234 2.719326 2.270591 0.000000 2.861140 2.445816 2.455121 3.079245 3.769215 0.000000 1.945390 3.769524 3.123746 3.447563 3.962642 1.566750 0.000000 4.102154 3.205652 2.813189 4.583738 4.950309 1.560078 2.493785 0.000000 2.755410 1.426181 1.429436 2.421830 2.471949 1.533594 2.509127 2.576121 0.000000 2.914845 4.601866 3.323834 4.812823 4.825292 2.438614 1.512079 2.427363 3.320212 0.000000 3.984795 4.349570 3.159541 5.321775 5.317494 2.428232 2.403955 1.522156 3.345418 1.417079 0.000000 1.860508 2.460288 2.415455 1.437741 1.409998 2.518964 2.723710 3.889466 1.558086 3.826514 4.358964 0.000000 3.481491 5.895918 4.343566 5.852189 5.615275 3.819034 2.634151 3.763493 4.546406 1.409574 2.460026 4.793907 0.000000 5.193128 5.497419 4.083956 6.682664 6.445826 3.807404 3.738196 2.639819 4.582616 2.451056 1.409290 5.634558 2.853224 0.000000 4.811310 6.782573 5.047980 7.109235 6.689030 4.808249 3.881601 4.328673 5.514695 2.429927 2.819505 5.972530 1.414190 2.460236 0.000000 5.523478 6.612833 4.937461 7.462749 7.049627 4.802351 4.307014 3.892718 5.528063 2.809442 2.433491 6.325131 2.456929 1.415240 1.417069 0.000000 3.395044 2.533497 3.343393 2.891143 4.202770 1.102718 2.220003 2.229706 2.125399 3.330371 3.327419 2.876084 4.682318 4.682475 5.720346 5.719300 0.000000 2.458046 4.465324 4.175875 3.749188 4.715084 2.228108 1.101757 3.131997 3.363520 2.192660 3.105193 3.396031 3.061999 4.374498 4.337103 4.863038 2.405228 0.000000 4.864903 3.832230 3.873034 5.145538 5.859196 2.196853 3.078466 1.106114 3.434450 3.080566 2.179379 4.694274 4.350029 3.066840 4.848105 4.332270 2.390342 3.378469 0.000000 4.715150 2.915614 2.561955 4.888706 4.989244 2.223025 3.387869 1.103960 2.640263 3.271964 2.200341 4.150055 4.534258 2.956984 4.937501 4.300940 2.844368 4.142538 1.779162 0.000000 3.273659 6.386813 4.895202 5.878000 5.649658 4.353514 2.928540 4.611638 4.983153 2.185232 3.456307 4.888088 1.095983 3.949121 2.183184 3.450892 5.126478 3.162053 5.191426 5.423533 0.000000 6.084110 5.730477 4.491003 7.281925 7.052150 4.338703 4.586035 2.925927 5.047623 3.448478 2.182871 6.282204 3.949018 1.095813 3.453059 2.183608 5.128795 5.220480 3.181109 2.924987 5.044887 0.000000 5.507651 7.799501 5.982052 7.971590 7.448001 5.842646 4.797948 5.423118 6.495616 3.425660 3.914786 6.818502 2.177927 3.448325 1.095342 2.178607 6.743801 5.171344 5.923763 6.019834 2.513372 4.352029 0.000000 6.582746 7.538588 5.817472 8.523606 8.014093 5.834867 5.401520 4.805339 6.516335 3.904988 3.427904 7.359019 3.445213 2.178048 2.177762 1.095605 6.743113 5.940724 5.171182 5.085808 4.350301 2.512258 2.501238 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9541698 0.3530119 0.3036799</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= 180 180 180 180 180 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 6786 NPrTT= 34812 LenC2= 6219 LenP2D= 20907.</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= 184 RedAO= T EigKep= 7.08D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 179 179 179 179 179 MxSgAt= 24 MxSgA2= 24.</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">-1220.15185474116</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.18726765115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035412909996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.37242442857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.185156777412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.37850641716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006081988596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.38315422496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004647807798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.38328254983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000128324868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.38330644417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023894339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.38331139674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004952574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.38349246554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000181068800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.38349285437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000388830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.38349280055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000053825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.38349289507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.38349289767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.38349289789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.38349289791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.38349289795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-1220.38349290</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.216825016062e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.498300406298e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.752155350423e+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=148136804.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122374 IEndB=      122374 NGot=   939524096 MDV=   794553013</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794553013 LenY=   794518716</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=  17020 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.53691813e+00 3.23155728e-01 9.49283999e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">16 9 9 9 9 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001885847 -0.040387541 -0.013166612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047670501 0.038349078 0.025249573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033783607 0.003207173 -0.057245794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047392237 0.003739280 0.057208962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020289339 -0.002569142 -0.064303369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004038944 0.004449284 0.012390521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009500507 0.005301358 0.020337373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000500217 0.012549837 0.002498758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012531313 -0.028298826 0.032271216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001447575 0.017856285 0.002370884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010475869 -0.007513838 0.003231476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045976988 0.006542895 0.008178915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004593673 -0.008541896 -0.000207280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007633032 0.003819299 -0.003400644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003033866 -0.012607734 -0.000738939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009064358 0.009129164 -0.003810551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001435745 -0.002453595 -0.010401699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001708673 0.002436060 -0.006386306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001059515 -0.001454361 0.000459385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002006466 -0.001692086 -0.000945960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001358819 -0.005173327 0.000382805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001293422 0.005624568 -0.000982765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003273173 -0.002715393 -0.001273879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003918964 0.000403458 -0.001716070</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.064303369</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019408182</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">-1220.41358190121</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.41360575754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023856330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.41360515279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000604754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.41360635824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001205455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.41360638805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.41360639823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.41360639882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.41360639890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.41360639893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1220.41360640</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.215574990981e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.454917085324e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.731396954747e+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=148136804.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122374 IEndB=      122374 NGot=   939524096 MDV=   794553013</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794553013 LenY=   794518716</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=  17020 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="184">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184</array>
                     <array dataType="xsd:string" dictRef="x:label" size="184">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="184">-88.121066 -24.306338 -24.299905 -24.299182 -24.298156 -10.111539 -10.100070 -9.976543 -9.962656 -9.933238 -9.933049 -9.932718 -9.924386 -9.922783 -9.921925 -9.921718 -7.722228 -5.745526 -5.741261 -5.730809 -1.167926 -1.149120 -1.108456 -1.100515 -0.836657 -0.789957 -0.746670 -0.716955 -0.694169 -0.666366 -0.644023 -0.592757 -0.564282 -0.553346 -0.541788 -0.518166 -0.515028 -0.495844 -0.476737 -0.468657 -0.448683 -0.436733 -0.423441 -0.404957 -0.397857 -0.394828 -0.384189 -0.379676 -0.371725 -0.366992 -0.361215 -0.356566 -0.346776 -0.344881 -0.344511 -0.334113 -0.325965 -0.317462 -0.313547 -0.300686 -0.242853 -0.235228 -0.232943 -0.074849 -0.053022 -0.043109 -0.026671 -0.016706 0.010608 0.063458 0.072972 0.076196 0.084386 0.095981 0.104921 0.114037 0.119712 0.121807 0.134344 0.143249 0.151420 0.153866 0.170989 0.181384 0.192976 0.199416 0.210704 0.226526 0.249750 0.255293 0.263745 0.283352 0.288587 0.295825 0.300928 0.302544 0.320349 0.326949 0.331851 0.347523 0.350392 0.353982 0.371640 0.377194 0.385069 0.392856 0.399694 0.410987 0.416702 0.424689 0.428639 0.436547 0.444984 0.487640 0.488912 0.500622 0.519720 0.521364 0.540537 0.574966 0.589052 0.604423 0.615512 0.628127 0.642212 0.660639 0.665331 0.715168 0.740003 0.767864 0.787303 0.815141 0.821553 0.842109 0.880294 0.906679 0.915742 0.921990 0.950551 0.964330 0.986752 0.994267 1.000006 1.002964 1.032001 1.065733 1.076008 1.095582 1.109918 1.116076 1.129792 1.152811 1.165266 1.208079 1.217539 1.247578 1.290908 1.307816 1.441649 1.459776 1.835774 1.907690 1.969213 2.034365 5.115917 5.134988 5.209579 7.369484 22.274711 22.319714 22.450037 22.509801 22.564724 22.571185 22.603032 22.649728 22.676444 22.683023 22.775666 52.927797 52.965429 52.973089 53.005085 191.612338</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="184">121.095973 37.166990 37.166998 37.166953 37.167550 15.961750 15.961224 15.957475 15.956393 15.956489 15.953586 15.953413 15.954830 15.956087 15.954915 15.956223 18.392404 17.452925 17.459050 17.473414 3.329978 3.556324 3.832415 3.935285 1.524876 1.682351 1.739001 1.798416 1.844831 1.908961 1.738349 1.940424 2.392294 1.438619 1.603599 2.210242 2.469953 2.059096 1.970887 1.674773 1.953310 1.565962 1.416445 1.802157 2.050079 1.316274 2.109883 1.879623 3.088138 2.464134 2.880492 2.750060 3.255910 2.522470 2.593249 1.715881 1.514522 1.557401 1.502936 2.637715 1.358937 1.843290 1.293312 1.770917 1.473863 2.118059 2.942886 2.463986 3.283781 1.754213 1.548987 2.050981 2.834994 1.952409 1.406754 1.827643 1.245094 1.769786 1.544783 1.657159 1.647413 1.682948 1.768243 1.676836 1.312396 1.451615 1.246774 1.233550 1.379613 1.636784 1.686746 1.411075 1.589646 1.601040 1.734862 1.765749 1.763415 2.223660 1.770351 2.041529 2.202874 1.912994 1.912083 1.688773 1.673579 1.817903 1.743295 2.129973 1.943584 2.080543 1.854338 2.318665 2.162800 1.786155 2.125578 2.247596 2.271414 1.860560 1.996230 2.102945 2.253508 2.907098 2.681832 2.394698 2.042278 2.298979 2.132408 2.763380 2.787172 3.017154 3.016277 2.937861 3.234697 3.031597 3.163769 2.998593 2.992442 3.157580 3.048345 3.193093 3.105934 3.230132 3.093726 3.164944 3.337818 3.365898 3.343178 3.349545 3.240211 2.678378 2.909171 3.283553 2.737941 3.126968 3.244503 3.156749 2.925139 2.998020 2.955014 2.989412 6.387938 6.489819 6.385888 6.404843 13.839619 13.880872 13.860304 29.728461 57.411186 57.408788 57.385689 57.410986 57.404382 57.407093 57.407162 57.386860 57.392172 57.389887 57.384785 135.438448 135.433356 135.436769 135.436117 495.189062</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.215574990981D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1167.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-18T13:50:52.000+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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">S F F F F C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.349941 -0.137243 -0.124318 -0.105071 -0.097274 -0.202713 -0.754522 -0.588117 0.286357 0.394756 0.277519 -0.151992 -0.378824 -0.402000 -0.231170 -0.227872 0.293922 0.320315 0.242476 0.263969 0.251020 0.252119 0.234568 0.234153</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="58">-10.11154 -10.10007 -9.97654 -9.96266 -9.93324 -9.93305 -9.93272 -9.92439 -9.92278 -9.92192 -9.92172 -7.72223 -5.74553 -5.74126 -5.73081 -1.16793 -1.14912 -1.10846 -1.10051 -0.83666 -0.78996 -0.74667 -0.71696 -0.69417 -0.66637 -0.64402 -0.59276 -0.56428 -0.55335 -0.54179 -0.51817 -0.51503 -0.49584 -0.47674 -0.46866 -0.44868 -0.43673 -0.42344 -0.40496 -0.39786 -0.39483 -0.38419 -0.37968 -0.37172 -0.36699 -0.36121 -0.35657 -0.34678 -0.34488 -0.34451 -0.33411 -0.32596 -0.31746 -0.31355 -0.30069 -0.24285 -0.23523 -0.23294</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="121">-0.07485 -0.05302 -0.04311 -0.02667 -0.01671 0.01061 0.06346 0.07297 0.07620 0.08439 0.09598 0.10492 0.11404 0.11971 0.12181 0.13434 0.14325 0.15142 0.15387 0.17099 0.18138 0.19298 0.19942 0.21070 0.22653 0.24975 0.25529 0.26375 0.28335 0.28859 0.29582 0.30093 0.30254 0.32035 0.32695 0.33185 0.34752 0.35039 0.35398 0.37164 0.37719 0.38507 0.39286 0.39969 0.41099 0.41670 0.42469 0.42864 0.43655 0.44498 0.48764 0.48891 0.50062 0.51972 0.52136 0.54054 0.57497 0.58905 0.60442 0.61551 0.62813 0.64221 0.66064 0.66533 0.71517 0.74000 0.76786 0.78730 0.81514 0.82155 0.84211 0.88029 0.90668 0.91574 0.92199 0.95055 0.96433 0.98675 0.99427 1.00001 1.00296 1.03200 1.06573 1.07601 1.09558 1.10992 1.11608 1.12979 1.15281 1.16527 1.20808 1.21754 1.24758 1.29091 1.30782 1.44165 1.45978 1.83577 1.90769 1.96921 2.03436 5.11592 5.13499 5.20958 7.36948 22.27471 22.31971 22.45004 22.50980 22.56472 22.57118 22.60303 22.64973 22.67644 22.68302 22.77567 52.92780 52.96543 52.97309 53.00509 191.61234</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               size="184">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   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="184">0.74111 1.22724 0.97889 1.00707 1.09781 0.83076 1.79289 1.79453 1.80646 0.21169 0.21173 0.20916 0.62884 0.64711 0.80844 0.42622 0.51649 0.75686 1.13102 0.86125 1.02925 0.91629 1.28808 1.20811 1.41229 0.42751 0.39023 0.49811 1.13102 0.86125 1.02954 0.91722 1.34742 1.40300 1.15716 0.45987 0.49489 0.35474 1.13105 0.86125 1.02985 0.91602 1.23348 1.41654 1.24945 0.40029 0.49256 0.42249 1.13103 0.86124 1.03161 0.91220 1.33150 1.40984 1.16427 0.44297 0.48098 0.36150 1.17431 0.81407 0.72585 0.58665 0.88728 0.85213 0.89208 0.10042 0.01972 0.16878 1.17442 0.81397 0.70707 0.86511 0.84976 0.81859 0.91322 0.12118 0.13051 0.29935 1.17424 0.81415 0.72114 0.69052 0.84071 0.90334 0.93845 0.10676 0.15358 0.22838 1.17476 0.81371 0.79301 0.36716 0.80933 0.77781 0.77388 0.06782 0.03738 0.05706 1.17437 0.81386 0.75493 0.38351 0.86685 0.92524 0.80624 -0.08712 -0.16220 0.13174 1.17441 0.81386 0.75803 0.41046 0.89568 0.89813 0.78757 -0.04432 -0.12971 0.15139 1.17476 0.81378 0.76502 0.63682 0.77064 0.92095 0.66720 0.11448 0.12040 0.10560 1.17438 0.81405 0.75224 0.55068 0.89138 0.94071 0.78430 0.06773 0.18847 0.21725 1.17437 0.81406 0.75108 0.55370 0.89075 0.94027 0.78799 0.07228 0.19486 0.21623 1.17442 0.81416 0.75632 0.52581 0.89818 0.92429 0.78011 0.09013 0.04866 0.21500 1.17443 0.81416 0.75737 0.52642 0.90931 0.91124 0.77794 0.15505 -0.02759 0.22415 0.51050 0.18248 0.51068 0.17341 0.51003 0.24519 0.50844 0.22746 0.51454 0.24022 0.51511 0.23831 0.51521 0.25221 0.51535 0.25255</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">S F F F F C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.306674 -0.162156 -0.156112 -0.152981 -0.127151 -0.221283 -0.693165 -0.571275 0.328077 0.392579 0.284492 -0.089656 -0.381183 -0.395589 -0.227095 -0.222490 0.307022 0.315916 0.244773 0.264104 0.245239 0.246586 0.232576 0.232100</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">1.79499897e+00 2.16128129e-01 1.03311148e+00</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">4.5624 0.5493 2.6259</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2927</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.0160 -93.2054 -98.7500</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1158 -4.4365 1.4364</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.6922 5.1184 -0.4262 -0.1158 -4.4365 1.4364</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">86.0870 39.7786 0.5456 27.3557 11.5417 -24.3915 2.5666 16.9155 -2.7245 -2.4849</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3008.3138 -972.5186 -399.2801 -53.3814 -63.8502 -40.3824 2.1087 18.9255 2.5108 -650.1203 -604.3403 -237.5535 7.5059 3.5893 -17.9054</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">-1220.4136064</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.129E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.116E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.4885529,3.8054324,-0.3168795,-0.0860932,-3.2984419,1.067952</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H8F4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.794999 0.2161281 1.0331115</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="-1.20558169"
                        y3="-1.96798642"
                        z3="0.17303904">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000140892 -0.000012739 0.000058559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000077540 -0.000121250 -0.000008131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000036901 -0.000032878 -0.000047070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000175589 0.000057763 0.000197604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000009825 0.000008187 -0.000038296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000018718 -0.000058579 -0.000005190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000156420 -0.000099672 -0.000046021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000000986 0.000026499 0.000007254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000082632 0.000313643 0.000066056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000050178 0.000020605 -0.000022670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000016276 0.000026536 0.000002101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000108497 -0.000145263 -0.000199194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000063591 -0.000005429 0.000031364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000023813 -0.000002273 0.000004098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000047631 0.000017078 -0.000015141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000028912 -0.000021265 -0.000000977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000020158 -0.000002762 -0.000009737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000012802 0.000039015 0.000004454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000643 -0.000007171 0.000001492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000393 -0.000008363 0.000001315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000017652 -0.000008676 0.000009907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000011204 0.000011493 -0.000003602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001071 -0.000009659 0.000010601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000316 0.000015159 0.000001223</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="-2.57308136"
                        y3="1.82729136"
                        z3="-0.0797634"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-1.01001861"
                        y3="0.87283906"
                        z3="-1.42790828"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-3.47151459"
                        y3="-0.56265218"
                        z3="0.81209214"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-3.11200424"
                        y3="-0.85230094"
                        z3="-1.41106734"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.67836901"
                        y3="0.71985321"
                        z3="0.99989402"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.03783222"
                        y3="-0.70743551"
                        z3="1.08513259"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.51084584"
                        y3="1.7068913"
                        z3="0.78689699"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.6710851"
                        y3="0.72618869"
                        z3="-0.16903043"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.32801211"
                        y3="-0.55451583"
                        z3="0.45468168"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.64152209"
                        y3="0.81752303"
                        z3="0.28934854"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.44302306"
                        y3="-0.62706096"
                        z3="-0.19048304"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.25084508"
                        y3="-1.55804109"
                        z3="0.09660988"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.8860602"
                        y3="1.20207657"
                        z3="-0.24855706"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.49911404"
                        y3="-1.17246138"
                        z3="-0.44476509"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.81347942"
                        y3="0.19853093"
                        z3="-0.61692402"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.26430702"
                        y3="0.9515399"
                        z3="1.90487131"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.00339404"
                        y3="-1.08105403"
                        z3="2.12078578"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.77618833"
                        y3="2.1866026"
                        z3="1.74760417"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.25615416"
                        y3="2.5138569"
                        z3="0.07790809"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.00242297"
                        y3="-2.61905782"
                        z3="0.21369266"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.13266526"
                        y3="2.2606298"
                        z3="-0.38804353"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.22588127"
                        y3="-1.9371801"
                        z3="-0.73936298"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.78163112"
                        y3="0.48242691"
                        z3="-1.0440497"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.1763127999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H8F4S/c12-10(13)8-5-6-3-1-2-4-7(6)9(8)16-11(10,14)15/h1-4,8-9H,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,13,8,11,10,6,7,9,12,2,3,4,5,1/E:(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:24SFFFFCCCCC3C3CC3C3C3C3HHHHHHHH/rB:;;;;;s1s6;s6;s2s3s6;s7;s8s10;s1s4s5s9;s10;s11;s13;s14s15;s6;s7;s8;s8;s13;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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000297481</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H8F4S)]</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="-1.20558"
                        y3="-1.96799"
                        z3="0.17304"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-2.57308"
                        y3="1.82729"
                        z3="-0.07976"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-1.01002"
                        y3="0.87284"
                        z3="-1.42791"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-3.47152"
                        y3="-0.56265"
                        z3="0.81209"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-3.1120"
                        y3="-0.8523"
                        z3="-1.41107"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.67837"
                        y3="0.71985"
                        z3="0.99989"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.03783"
                        y3="-0.70744"
                        z3="1.08513"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.51085"
                        y3="1.70689"
                        z3="0.7869"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.67109"
                        y3="0.72619"
                        z3="-0.16903"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.32801"
                        y3="-0.55452"
                        z3="0.45468"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.64152"
                        y3="0.81752"
                        z3="0.28935"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.44302"
                        y3="-0.62706"
                        z3="-0.19048"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.25084"
                        y3="-1.55804"
                        z3="0.09661"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.88606"
                        y3="1.20208"
                        z3="-0.24856"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.49911"
                        y3="-1.17246"
                        z3="-0.44477"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.81348"
                        y3="0.19853"
                        z3="-0.61692"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.26431"
                        y3="0.95154"
                        z3="1.90487"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.00339"
                        y3="-1.08105"
                        z3="2.12079"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.77619"
                        y3="2.1866"
                        z3="1.7476"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.25615"
                        y3="2.51386"
                        z3="0.07791"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.00242"
                        y3="-2.61906"
                        z3="0.21369"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.13267"
                        y3="2.26063"
                        z3="-0.38804"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.22588"
                        y3="-1.93718"
                        z3="-0.73936"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.78163"
                        y3="0.48243"
                        z3="-1.04405"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
               </bondArray>
               <formula concise="C11H8F4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.1763127999999</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/C11H8F4S/c12-10(13)8-5-6-3-1-2-4-7(6)9(8)16-11(10,14)15/h1-4,8-9H,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,13,8,11,10,6,7,9,12,2,3,4,5,1/E:(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:24SFFFFCCCCC3C3CC3C3C3C3HHHHHHHH/rB:;;;;;s1s6;s6;s2s3s6;s7;s8s10;s1s4s5s9;s10;s11;s13;s14s15;s6;s7;s8;s8;s13;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-18857.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=000297481-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000297481</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">32 19 19 19 19 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000345 0.000081 0.005017 0.001425</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.909432e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1287.5316099218</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">428</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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="-1.205582"
                                 y3="-1.967986"
                                 z3="0.173039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.573081"
                                 y3="1.827291"
                                 z3="-0.079763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-1.010019"
                                 y3="0.872839"
                                 z3="-1.427908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-3.471515"
                                 y3="-0.562652"
                                 z3="0.812092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-3.112004"
                                 y3="-0.852301"
                                 z3="-1.411067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.678369"
                                 y3="0.719853"
                                 z3="0.999894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.037832"
                                 y3="-0.707436"
                                 z3="1.085133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.510846"
                                 y3="1.706891"
                                 z3="0.786897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.671085"
                                 y3="0.726189"
                                 z3="-0.16903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.328012"
                                 y3="-0.554516"
                                 z3="0.454682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.641522"
                                 y3="0.817523"
                                 z3="0.289349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.443023"
                                 y3="-0.627061"
                                 z3="-0.190483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.250845"
                                 y3="-1.558041"
                                 z3="0.09661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.88606"
                                 y3="1.202077"
                                 z3="-0.248557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.499114"
                                 y3="-1.172461"
                                 z3="-0.444765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.813479"
                                 y3="0.198531"
                                 z3="-0.616924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.264307"
                                 y3="0.95154"
                                 z3="1.904871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.003394"
                                 y3="-1.081054"
                                 z3="2.120786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.776188"
                                 y3="2.186603"
                                 z3="1.747604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.256154"
                                 y3="2.513857"
                                 z3="0.077908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.002423"
                                 y3="-2.619058"
                                 z3="0.213693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.132665"
                                 y3="2.26063"
                                 z3="-0.388044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.225881"
                                 y3="-1.93718"
                                 z3="-0.739363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.781631"
                                 y3="0.482427"
                                 z3="-1.04405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C11H8F4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.1763127999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H8F4S/c12-10(13)8-5-6-3-1-2-4-7(6)9(8)16-11(10,14)15/h1-4,8-9H,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,13,8,11,10,6,7,9,12,2,3,4,5,1/E:(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:24SFFFFCCCCC3C3CC3C3C3C3HHHHHHHH/rB:;;;;;s1s6;s6;s2s3s6;s7;s8s10;s1s4s5s9;s10;s11;s13;s14s15;s6;s7;s8;s8;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 4.042040 0.000000 3.266736 2.274123 0.000000 2.741862 2.704518 3.624527 0.000000 2.718196 3.040234 2.719326 2.270590 0.000000 2.861140 2.445815 2.455121 3.079246 3.769215 0.000000 1.945390 3.769524 3.123746 3.447563 3.962642 1.566751 0.000000 4.102154 3.205651 2.813189 4.583739 4.950308 1.560078 2.493786 0.000000 2.755410 1.426181 1.429436 2.421830 2.471949 1.533593 2.509128 2.576120 0.000000 2.914845 4.601865 3.323835 4.812823 4.825291 2.438614 1.512079 2.427362 3.320212 0.000000 3.984795 4.349569 3.159541 5.321775 5.317493 2.428231 2.403955 1.522156 3.345418 1.417080 0.000000 1.860508 2.460288 2.415455 1.437742 1.409998 2.518964 2.723711 3.889466 1.558087 3.826514 4.358964 0.000000 3.481492 5.895917 4.343566 5.852189 5.615275 3.819034 2.634151 3.763492 4.546406 1.409574 2.460026 4.793907 0.000000 5.193128 5.497418 4.083956 6.682664 6.445826 3.807404 3.738197 2.639819 4.582615 2.451056 1.409290 5.634558 2.853224 0.000000 4.811310 6.782573 5.047980 7.109235 6.689030 4.808249 3.881601 4.328672 5.514695 2.429927 2.819505 5.972530 1.414190 2.460236 0.000000 5.523478 6.612832 4.937461 7.462749 7.049626 4.802351 4.307014 3.892717 5.528062 2.809442 2.433491 6.325130 2.456929 1.415240 1.417069 0.000000 3.395044 2.533496 3.343392 2.891143 4.202769 1.102717 2.220003 2.229706 2.125398 3.330371 3.327419 2.876084 4.682318 4.682474 5.720345 5.719299 0.000000 2.458046 4.465323 4.175875 3.749188 4.715084 2.228108 1.101756 3.131997 3.363520 2.192660 3.105192 3.396032 3.062000 4.374498 4.337103 4.863038 2.405228 0.000000 4.864903 3.832229 3.873033 5.145539 5.859196 2.196853 3.078467 1.106114 3.434449 3.080567 2.179378 4.694274 4.350029 3.066840 4.848105 4.332270 2.390342 3.378470 0.000000 4.715150 2.915614 2.561955 4.888706 4.989244 2.223025 3.387869 1.103960 2.640262 3.271964 2.200341 4.150055 4.534258 2.956984 4.937501 4.300940 2.844368 4.142538 1.779161 0.000000 3.273659 6.386812 4.895202 5.878000 5.649658 4.353514 2.928540 4.611637 4.983153 2.185232 3.456308 4.888088 1.095983 3.949122 2.183184 3.450892 5.126478 3.162053 5.191427 5.423533 0.000000 6.084110 5.730476 4.491003 7.281926 7.052149 4.338703 4.586035 2.925927 5.047622 3.448479 2.182871 6.282204 3.949018 1.095813 3.453059 2.183608 5.128795 5.220481 3.181109 2.924987 5.044887 0.000000 5.507651 7.799500 5.982052 7.971590 7.448000 5.842646 4.797948 5.423118 6.495616 3.425660 3.914786 6.818501 2.177927 3.448325 1.095342 2.178607 6.743800 5.171344 5.923763 6.019833 2.513372 4.352029 0.000000 6.582746 7.538587 5.817472 8.523607 8.014092 5.834867 5.401520 4.805339 6.516335 3.904988 3.427904 7.359019 3.445213 2.178048 2.177762 1.095606 6.743113 5.940725 5.171182 5.085808 4.350302 2.512258 2.501238 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H8F4S</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="1.009913"
                                 y3="-1.8452"
                                 z3="-0.157831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="2.286056"
                                 y3="1.98317"
                                 z3="0.072672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="0.74216"
                                 y3="1.001002"
                                 z3="1.422993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="3.243671"
                                 y3="-0.390738"
                                 z3="-0.800224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="2.8846"
                                 y3="-0.673716"
                                 z3="1.423865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.421393"
                                 y3="0.823644"
                                 z3="-1.004613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.18478"
                                 y3="-0.619027"
                                 z3="-1.081818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.791571"
                                 y3="1.783537"
                                 z3="-0.801718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.410231"
                                 y3="0.861554"
                                 z3="0.166998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.555725"
                                 y3="-0.494357"
                                 z3="-0.456237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.902247"
                                 y3="0.870929"
                                 z3="-0.301215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.214052"
                                 y3="-0.472771"
                                 z3="0.199904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.455493"
                                 y3="-1.517091"
                                 z3="-0.093842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.157154"
                                 y3="1.229419"
                                 z3="0.230569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.714164"
                                 y3="-1.157641"
                                 z3="0.441393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.061536"
                                 y3="0.206624"
                                 z3="0.603245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.004321"
                                 y3="1.063039"
                                 z3="-1.909527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.214063"
                                 y3="-1.000562"
                                 z3="-2.114988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.06541"
                                 y3="2.250249"
                                 z3="-1.766436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.558223"
                                 y3="2.601142"
                                 z3="-0.097589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.181575"
                                 y3="-2.57267"
                                 z3="-0.202935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.429262"
                                 y3="2.28273"
                                 z3="0.362087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.423412"
                                 y3="-1.937411"
                                 z3="0.739219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.037417"
                                 y3="0.470308"
                                 z3="1.025713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C11H8F4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.1763127999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H8F4S/c12-10(13)8-5-6-3-1-2-4-7(6)9(8)16-11(10,14)15/h1-4,8-9H,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,13,8,11,10,6,7,9,12,2,3,4,5,1/E:(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:24SFFFFCCCCC3C3CC3C3C3C3HHHHHHHH/rB:;;;;;s1s6;s6;s2s3s6;s7;s8s10;s1s4s5s9;s10;s11;s13;s14s15;s6;s7;s8;s8;s13;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">0.9541700 0.3530119 0.3036799</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= 6786 NPrTT= 34812 LenC2= 6219 LenP2D= 20907.</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= 184 RedAO= T EigKep= 7.08D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 179 179 179 179 179 MxSgAt= 24 MxSgA2= 24.</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">-1220.17410743154</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.15105794618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.023049485353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.39644421092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.245386264735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.40631320589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009868994966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.41297704412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006663838232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.41361869948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000641655358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.41368416598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065466505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.41369558407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011418087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.41359430822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000101275844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.41359466383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000355604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.41359460181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000062017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.41359479683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000195017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.41359480462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.41359480497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.41359480500</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">-1220.41359480504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</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">-1220.41359481</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.215575022328e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.454917324886e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.731397097831e+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=148137104.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122674 IEndB=      122674 NGot=   939524096 MDV=   794552713</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794552713 LenY=   794518416</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=  17020 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523668 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=148021784.</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= 17020 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 1.02D-14 1.33D-09 XBig12= 2.59D+02 8.39D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 1.02D-14 1.33D-09 XBig12= 5.58D+01 1.09D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 1.02D-14 1.33D-09 XBig12= 5.23D-01 8.49D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 1.02D-14 1.33D-09 XBig12= 4.04D-04 3.52D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">62 vectors produced by pass 4 Test12= 1.02D-14 1.33D-09 XBig12= 1.02D-07 2.71D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.02D-14 1.33D-09 XBig12= 1.08D-11 3.60D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.02D-14 1.33D-09 XBig12= 3.11D-15 9.55D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.66D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 360 with 75 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 127.70 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">165.153 -0.043 132.408 -13.452 -3.612 85.543</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">280.647 3.510 273.660 -32.783 -6.752 157.741</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">PT1299.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-18T13:56:26.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-88.12106 -24.30634 -24.29991 -24.29918 -24.29816 -10.11154 -10.10007 -9.97654 -9.96265 -9.93324 -9.93305 -9.93272 -9.92439 -9.92278 -9.92193 -9.92172 -7.72222 -5.74552 -5.74126 -5.73080 -1.16793 -1.14912 -1.10846 -1.10051 -0.83665 -0.78996 -0.74667 -0.71695 -0.69417 -0.66637 -0.64402 -0.59276 -0.56428 -0.55335 -0.54179 -0.51817 -0.51503 -0.49584 -0.47674 -0.46866 -0.44868 -0.43673 -0.42344 -0.40496 -0.39786 -0.39483 -0.38419 -0.37968 -0.37172 -0.36699 -0.36122 -0.35657 -0.34678 -0.34488 -0.34451 -0.33411 -0.32597 -0.31746 -0.31355 -0.30068 -0.24285 -0.23522 -0.23294</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="121">-0.07485 -0.05302 -0.04311 -0.02667 -0.01671 0.01061 0.06346 0.07297 0.07619 0.08439 0.09598 0.10492 0.11404 0.11971 0.12181 0.13434 0.14325 0.15142 0.15387 0.17099 0.18139 0.19297 0.19941 0.21070 0.22652 0.24975 0.25528 0.26374 0.28334 0.28859 0.29583 0.30093 0.30254 0.32034 0.32695 0.33184 0.34752 0.35039 0.35398 0.37164 0.37719 0.38506 0.39286 0.39969 0.41098 0.41672 0.42469 0.42864 0.43655 0.44499 0.48762 0.48891 0.50063 0.51972 0.52135 0.54055 0.57497 0.58905 0.60442 0.61551 0.62813 0.64222 0.66064 0.66534 0.71517 0.74001 0.76787 0.78730 0.81514 0.82156 0.84211 0.88030 0.90668 0.91574 0.92199 0.95055 0.96433 0.98675 0.99427 1.00001 1.00296 1.03200 1.06574 1.07600 1.09558 1.10992 1.11608 1.12979 1.15280 1.16526 1.20808 1.21754 1.24757 1.29091 1.30782 1.44165 1.45978 1.83577 1.90769 1.96921 2.03437 5.11593 5.13500 5.20958 7.36949 22.27471 22.31971 22.45004 22.50980 22.56472 22.57119 22.60303 22.64973 22.67644 22.68302 22.77566 52.92780 52.96543 52.97309 53.00509 191.61234</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">S F F F F C C C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">0.306697 -0.162163 -0.156111 -0.152977 -0.127147 -0.221238 -0.693161 -0.571322 0.328126 0.392501 0.284506 -0.089722 -0.381157 -0.395585 -0.227089 -0.222489 0.307022 0.315908 0.244781 0.264112 0.245237 0.246590 0.232579 0.232103</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 F C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.306697 -0.162163 -0.156111 -0.152977 -0.127147 0.085784 -0.377253 -0.062429 0.328126 0.392501 0.284506 -0.089722 -0.135921 -0.148995 0.005490 0.009613</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">-1.79662902e+00 1.66281736e-01 -1.03956625e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.65152824e+02 -4.31011057e-02 1.32407860e+02 -1.34515620e+01 -3.61153498e+00 8.55434460e+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">-6.9506 -4.1089 0.0017 0.0017 0.0021 7.9112 35.3380 63.9022 97.3392</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="66">35.2771 63.8935 97.3387 130.7679 187.6759 216.5041 240.7831 262.0807 266.5597 295.8190 331.4983 363.1960 398.1100 417.4058 440.6393 458.6075 471.5435 511.0065 551.0599 566.3555 598.1695 630.9432 673.6659 719.0938 750.2893 775.0452 814.3354 842.0691 860.5602 872.7577 927.3279 932.2897 950.1206 959.7781 981.7810 991.0891 1023.2389 1025.3542 1051.0656 1090.8157 1130.8853 1162.3240 1170.5222 1174.8643 1180.6928 1206.0672 1210.9605 1233.5904 1271.6433 1281.4647 1310.8093 1333.1211 1391.3041 1449.9914 1460.3995 1477.5822 1597.4545 1619.3944 3004.3043 3056.4267 3063.1424 3074.4337 3126.8339 3133.0903 3146.8156 3165.4994</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">8.7657 9.1761 5.8588 5.8315 8.8693 9.5668 8.8388 8.2626 3.3398 14.0178 7.9459 9.4329 14.6736 3.3950 11.3411 3.9595 5.4916 5.8787 10.1730 5.5120 6.7578 6.0592 4.3422 3.8308 1.6705 2.7397 4.5239 4.4128 8.2315 1.4109 3.1234 2.6662 2.7365 2.2820 3.7034 1.3330 4.1782 2.4864 2.8448 2.4700 2.2438 1.5003 1.9331 1.1951 2.3733 1.4833 1.5210 1.6498 1.4790 2.3492 1.5230 1.5546 6.4729 2.4623 1.1804 2.3299 6.9828 7.0531 1.0629 1.0865 1.0987 1.0877 1.0859 1.0899 1.0948 1.1004</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0064 0.0221 0.0327 0.0588 0.1841 0.2642 0.3019 0.3344 0.1398 0.7227 0.5145 0.7331 1.3702 0.3485 1.2974 0.4906 0.7194 0.9045 1.8201 1.0417 1.4246 1.4212 1.1611 1.1671 0.5540 0.9696 1.7675 1.8436 3.5916 0.6332 1.5825 1.3654 1.4555 1.2386 2.1032 0.7714 2.5775 1.5402 1.8517 1.7316 1.6907 1.1942 1.5605 0.9719 1.9493 1.2712 1.3142 1.4792 1.4092 2.2730 1.5419 1.6279 7.3823 3.0502 1.4833 2.9970 10.4987 10.8977 5.6526 5.9799 6.0740 6.0576 6.2552 6.3036 6.3877 6.4968</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">0.4404 0.3407 0.8399 0.8343 1.6916 0.8105 1.8495 0.9374 5.6216 1.5138 1.6347 0.1701 5.1279 2.8689 7.4018 5.4950 5.0302 18.3052 1.6818 1.5211 10.9878 10.4013 9.2602 5.1486 55.2327 14.7951 9.4563 32.2250 71.0186 4.5898 103.9824 62.2346 34.8925 114.6726 52.8816 0.6908 38.4940 17.7941 64.9473 7.8552 23.0407 44.7335 22.2950 1.4192 31.1503 12.0882 9.3829 3.4984 10.3575 10.9060 5.4623 17.0549 2.6903 5.2383 17.9455 9.2519 0.0827 1.6545 21.8685 6.6376 3.8038 8.4096 1.9160 3.5083 22.8827 25.2051</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">16 9 9 9 9 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
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               <property>
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