<?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">000185085</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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="-1.41072"
                        y3="-0.21654"
                        z3="-0.81602"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-0.71324"
                        y3="-2.39627"
                        z3="1.78912"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-0.11257"
                        y3="-1.48581"
                        z3="0.21971"/>
                  <atom elementType="F"
                        id="a4"
                        x3="0.62686"
                        y3="1.23545"
                        z3="-1.95088"/>
                  <atom elementType="F"
                        id="a5"
                        x3="1.98475"
                        y3="2.52861"
                        z3="-0.98427"/>
                  <atom elementType="F"
                        id="a6"
                        x3="0.18348"
                        y3="1.9851"
                        z3="-0.01441"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.08826"
                        y3="-0.43785"
                        z3="0.78254"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.60174"
                        y3="-2.49444"
                        z3="-1.18932"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.63874"
                        y3="0.32497"
                        z3="0.45452"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.55501"
                        y3="1.29894"
                        z3="-0.27262"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.78048"
                        y3="-3.3069"
                        z3="-0.68573"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.91607"
                        y3="0.28011"
                        z3="-0.11965"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.63951"
                        y3="1.81714"
                        z3="0.6715"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.17631"
                        y3="1.47813"
                        z3="-0.74986"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.18895"
                        y3="-3.16986"
                        z3="-1.58998"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.88971"
                        y3="-1.84906"
                        z3="-2.04353"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.12744"
                        y3="0.80385"
                        z3="1.3119"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.19169"
                        y3="-0.55279"
                        z3="0.8435"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.9761"
                        y3="2.15731"
                        z3="-0.67619"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.03106"
                        y3="0.8137"
                        z3="-1.15074"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.2192"
                        y3="-3.8945"
                        z3="-1.50611"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.59312"
                        y3="-2.69704"
                        z3="-0.26793"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.49477"
                        y3="-4.03695"
                        z3="0.09087"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.38174"
                        y3="-0.3648"
                        z3="-0.89141"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.72408"
                        y3="0.64195"
                        z3="0.56613"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.21179"
                        y3="2.34631"
                        z3="1.53175"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.30481"
                        y3="2.51998"
                        z3="0.15552"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.26334"
                        y3="1.00439"
                        z3="1.06229"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
               </bondArray>
               <formula concise="C 7 H 14 F 3 O 1 P 1 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.1732705999999</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/C7H14F3OPS2/c1-3-5-14-12(13,4-2)11-6-7(8,9)10/h3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,10,8,9,12,14,4,5,6,7,3,2,1/E:(8,9,10)/CRV:12.4,13.1/rA:28SS1P4FFFOCCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;;;;s3;s3;s1;s9;s8;s7;s10;s4s5s6s12;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9812.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=000185085.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">000185085</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">32 32 31 19 19 19 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">31.9720718 31.9720718 30.9737634 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 1 1 1 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">3 9 3 7 8 14 14 14 12 11 15 16 10 17 18 13 19 20 21 22 23 14 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">2.0902 1.8481 1.9112 1.6903 1.8743 1.3428 1.3461 1.3355 1.4194 1.5176 1.1144 1.1087 1.5221 1.1072 1.1079 1.5284 1.1112 1.1105 1.1003 1.0986 1.1035 1.5426 1.1083 1.1199 1.0968 1.0967 1.0966</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">3 1 1 1 2 2 7 3 3 3 3 11 11 15 1 1 1 10 10 17 9 9 9 13 13 19 8 8 8 21 21 22 7 7 7 14 14 24 10 10 10 26 26 27 4 4 4 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 3 3 3 3 3 3 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">9 2 7 8 7 8 8 12 11 15 16 15 16 16 10 17 18 17 18 18 13 19 20 19 20 20 21 22 23 22 23 23 14 24 25 24 25 25 26 27 28 27 28 28 5 6 12 6 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">104.4742 120.0646 103.2814 101.0087 104.194 118.734 108.2532 121.0846 109.551 109.0283 111.4051 110.2381 111.4425 105.0761 105.0141 110.6249 109.929 111.7866 111.9766 107.5339 110.4256 110.7424 110.8671 109.3964 109.4164 105.8832 110.3751 113.8006 112.7434 106.5629 105.9405 106.9263 111.8893 113.1609 101.2448 111.6486 110.1968 108.1365 111.7992 110.9214 111.8708 107.2403 107.4532 107.3101 103.357 104.8893 114.9136 104.2484 112.9038 115.2353</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">9 9 9 3 3 3 1 2 8 1 1 1 2 2 2 7 7 7 3 3 3 3 3 3 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 9 9 9 19 19 19 20 20 20 7 7 7 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 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 10 10 10 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">3 3 3 9 9 9 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">2 7 8 10 17 18 12 12 12 11 15 16 11 15 16 11 15 16 14 24 25 21 22 23 21 22 23 21 22 23 13 19 20 13 19 20 13 19 20 26 27 28 26 27 28 26 27 28 4 5 6 4 5 6 4 5 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">25.0774 -90.2473 157.804 177.5876 56.8216 -61.7899 -62.9914 170.8051 43.5348 168.9982 -70.286 45.2267 -57.4748 63.241 178.7537 60.9027 -178.3815 -62.8688 76.3368 -50.8422 -166.3256 -179.2331 -59.4861 62.5142 60.7883 -179.4647 -57.4644 -55.4836 64.2634 -173.7363 179.3773 -59.2917 57.9378 -60.6255 60.7055 177.935 60.1161 -178.553 -61.3235 60.3605 -179.9938 -60.2116 -61.7659 57.8798 177.662 -177.3441 -57.6984 62.0838 -95.5501 146.2363 26.5988 32.4389 -85.7746 154.5879 152.6281 34.4145 -85.2229</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7750 NPrTT= 36918 LenC2= 6909 LenP2D= 20849.</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= 192 RedAO= T EigKep= 4.09D-03 NBF= 192</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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 23 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="78">0.00182 0.00315 0.00389 0.00403 0.00459 0.00514 0.00592 0.00865 0.03320 0.03775 0.03946 0.04818 0.04923 0.04943 0.05224 0.05485 0.05503 0.05520 0.05575 0.05798 0.06046 0.07051 0.07948 0.08180 0.08407 0.08702 0.09143 0.11444 0.11812 0.12045 0.12319 0.12671 0.13726 0.14584 0.15065 0.15904 0.16013 0.16033 0.16047 0.16070 0.16382 0.19867 0.20593 0.21226 0.21999 0.22141 0.22461 0.22598 0.23738 0.24868 0.25605 0.26796 0.28876 0.29203 0.29892 0.30446 0.31270 0.31748 0.32076 0.32347 0.32484 0.32540 0.32834 0.32907 0.33018 0.33198 0.33303 0.33686 0.33946 0.34044 0.34060 0.34235 0.39068 0.41635 0.46038 0.55693 0.56119 0.58493</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.09321680D-08.</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">0.00113595 0.00000077</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000037 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="134">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="134">4.33638 3.60073 3.90667 3.39797 3.56534 2.68552 2.68572 2.64135 2.74155 2.90985 2.08654 2.08736 2.90207 2.08602 2.09089 2.92281 2.09128 2.09025 2.08773 2.08711 2.08522 2.89805 2.09209 2.08469 2.09054 2.08789 2.08913 1.72863 2.01822 1.85735 1.81236 1.87727 2.02914 1.85682 2.17869 1.97124 1.81897 1.87829 1.93854 1.97550 1.87191 1.96406 1.81916 1.86510 1.96737 1.93900 1.90257 1.93588 1.91833 1.90017 1.92030 1.91582 1.87213 1.90902 1.96553 1.93444 1.88494 1.89161 1.87619 2.00026 1.98220 1.82958 1.86869 1.87898 1.89981 1.94353 1.93132 1.93790 1.88155 1.88471 1.88249 1.85355 1.87337 1.95728 1.87385 1.90538 1.99353 0.17850 -1.90468 2.42274 -1.69416 2.45179 0.43871 -1.49816 2.61219 0.42659 -3.10855 -1.00257 0.98137 -0.87102 1.23496 -3.06429 1.21849 -2.95871 -0.97478 1.39912 -0.75646 -2.82811 3.08462 -1.10257 0.99998 1.04825 -3.13894 -1.03638 -1.05866 1.03733 3.13989 -3.08926 -0.96179 1.08410 -1.03793 1.08954 3.13543 1.10338 -3.05234 -1.00645 1.05410 -3.13666 -1.04675 -1.07221 1.02021 3.11012 -3.12852 -1.03610 1.05381 -1.23402 2.99994 0.90227 0.98117 -1.06805 3.11745 3.02147 0.97225 -1.12543</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="134">-0.00001 -0.00003 0.00004 0.00003 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="134">-0.00001 -0.00010 0.00012 0.00013 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00005 -0.00005 0.00006 -0.00004 0.00002 -0.00005 -0.00001 -0.00003 -0.00003 0.00001 0.00003 0.00004 -0.00028 0.00033 -0.00009 -0.00006 0.00010 0.00002 -0.00002 0.00006 0.00003 -0.00006 0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00003 0.00000 0.00004 0.00000 -0.00004 -0.00003 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00004 0.00000 0.00007 -0.00003 -0.00001 -0.00001 0.00068 0.00059 0.00057 -0.00181 -0.00179 -0.00193 -0.00048 -0.00049 -0.00050 0.00016 0.00014 0.00015 0.00004 0.00002 0.00004 0.00011 0.00010 0.00011 0.00032 0.00027 0.00030 -0.00002 -0.00004 -0.00002 0.00002 0.00001 0.00002 -0.00005 -0.00007 -0.00006 0.00027 0.00022 0.00023 0.00045 0.00041 0.00042 0.00051 0.00046 0.00047 0.00043 0.00045 0.00045 0.00041 0.00042 0.00042 0.00047 0.00048 0.00048 0.00030 0.00031 0.00036 0.00035 0.00036 0.00040 0.00033 0.00034 0.00038</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="134">-0.00006 -0.00002 0.00004 0.00003 0.00003 -0.00005 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00014 0.00002 0.00005 -0.00002 -0.00002 -0.00004 0.00000 -0.00009 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00005 0.00006 0.00009 -0.00005 -0.00010 -0.00003 0.00006 -0.00009 -0.00001 -0.00001 0.00004 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00006 0.00004 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00005 0.00000 0.00003 0.00000 -0.00001 -0.00007 0.00024 0.00021 0.00020 -0.00003 -0.00003 -0.00007 -0.00016 -0.00021 -0.00016 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00007 -0.00006 -0.00006 0.00034 0.00032 0.00030 -0.00003 -0.00003 -0.00003 -0.00005 -0.00005 -0.00005 -0.00002 -0.00002 -0.00002 0.00026 0.00023 0.00018 0.00033 0.00030 0.00025 0.00019 0.00016 0.00011 0.00014 0.00015 0.00013 0.00021 0.00022 0.00021 0.00019 0.00020 0.00019 -0.00007 -0.00015 -0.00010 -0.00004 -0.00011 -0.00006 -0.00003 -0.00011 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="134">-0.00007 -0.00013 0.00016 0.00017 0.00006 -0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00006 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00017 -0.00002 0.00010 -0.00007 0.00005 -0.00007 0.00002 -0.00014 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00024 0.00039 0.00000 -0.00011 0.00000 0.00000 0.00004 -0.00003 0.00002 -0.00007 0.00006 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00010 0.00008 -0.00001 0.00007 0.00000 -0.00004 -0.00002 0.00001 0.00003 0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00010 -0.00003 -0.00001 -0.00007 0.00092 0.00080 0.00076 -0.00184 -0.00182 -0.00200 -0.00064 -0.00071 -0.00066 0.00014 0.00014 0.00015 0.00001 0.00001 0.00002 0.00004 0.00004 0.00005 0.00066 0.00058 0.00060 -0.00005 -0.00006 -0.00005 -0.00002 -0.00004 -0.00003 -0.00007 -0.00009 -0.00008 0.00052 0.00045 0.00041 0.00078 0.00070 0.00067 0.00069 0.00061 0.00058 0.00057 0.00059 0.00058 0.00062 0.00065 0.00063 0.00066 0.00069 0.00067 0.00023 0.00017 0.00026 0.00031 0.00025 0.00034 0.00030 0.00023 0.00032</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="134">4.33631 3.60060 3.90683 3.39814 3.56539 2.68545 2.68571 2.64135 2.74153 2.90984 2.08654 2.08735 2.90214 2.08602 2.09091 2.92279 2.09128 2.09026 2.08773 2.08712 2.08522 2.89799 2.09208 2.08471 2.09053 2.08789 2.08913 1.72880 2.01820 1.85745 1.81229 1.87731 2.02907 1.85685 2.17856 1.97123 1.81894 1.87827 1.93855 1.97551 1.87194 1.96382 1.81954 1.86510 1.96725 1.93900 1.90257 1.93593 1.91830 1.90019 1.92024 1.91588 1.87210 1.90903 1.96554 1.93445 1.88491 1.89160 1.87619 2.00016 1.98228 1.82958 1.86875 1.87898 1.89977 1.94351 1.93133 1.93794 1.88158 1.88470 1.88246 1.85356 1.87337 1.95738 1.87382 1.90537 1.99345 0.17943 -1.90388 2.42350 -1.69601 2.44996 0.43672 -1.49880 2.61149 0.42593 -3.10841 -1.00244 0.98151 -0.87101 1.23496 -3.06427 1.21854 -2.95868 -0.97472 1.39977 -0.75588 -2.82751 3.08457 -1.10264 0.99993 1.04823 -3.13898 -1.03641 -1.05873 1.03725 3.13981 -3.08873 -0.96134 1.08451 -1.03715 1.09024 3.13609 1.10407 -3.05173 -1.00588 1.05467 -3.13607 -1.04617 -1.07159 1.02086 3.11075 -3.12787 -1.03542 1.05448 -1.23379 3.00011 0.90253 0.98148 -1.06781 3.11779 3.02177 0.97248 -1.12511</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">0.000040 0.000008 0.004216 0.001136</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.818513e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">3 9 3 7 8 14 14 14 12 11 15 16 10 17 18 13 19 20 21 22 23 14 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">2.2947 1.9054 2.0673 1.7981 1.8867 1.4211 1.4212 1.3977 1.4508 1.5398 1.1041 1.1046 1.5357 1.1039 1.1064 1.5467 1.1067 1.1061 1.1048 1.1045 1.1035 1.5336 1.1071 1.1032 1.1063 1.1049 1.1055</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">3 1 1 1 2 2 7 3 3 3 3 11 11 15 1 1 1 10 10 17 9 9 9 13 13 19 8 8 8 21 21 22 7 7 7 14 14 24 10 10 10 26 26 27 4 4 4 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 3 3 3 3 3 3 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">9 2 7 8 7 8 8 12 11 15 16 15 16 16 10 17 18 17 18 18 13 19 20 19 20 20 21 22 23 22 23 23 14 24 25 24 25 25 26 27 28 27 28 28 5 6 12 6 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">99.0434 115.6353 106.418 103.8406 107.5595 116.2613 106.3882 124.83 112.9435 104.2193 107.6182 111.07 113.188 107.2526 112.5322 104.2299 106.8623 112.722 111.0968 109.0095 110.9179 109.9123 108.8719 110.0253 109.7684 107.2651 109.3786 112.6167 110.8351 107.999 108.3814 107.4979 114.6063 113.5718 104.8274 107.0678 107.6577 108.8512 111.3563 110.6565 111.0336 107.8048 107.9861 107.859 106.2006 107.3362 112.144 107.3634 109.1702 114.2206</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">9 9 9 3 3 3 1 2 8 1 1 1 2 2 2 7 7 7 3 3 3 3 3 3 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 9 9 9 19 19 19 20 20 20 7 7 7 24 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 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 10 10 10 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">3 3 3 9 9 9 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">2 7 8 10 17 18 12 12 12 11 15 16 11 15 16 11 15 16 14 24 25 21 22 23 21 22 23 21 22 23 13 19 20 13 19 20 13 19 20 26 27 28 26 27 28 26 27 28 4 5 6 4 5 6 4 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">10.2275 -109.1301 138.8129 -97.0685 140.4771 25.1365 -85.8384 149.6677 24.4415 -178.1067 -57.4431 56.2281 -49.9058 70.7578 -175.571 69.8146 -169.5218 -55.8506 80.1635 -43.3422 -162.0386 176.7358 -63.1729 57.2948 60.0605 -179.8482 -59.3805 -60.6565 59.4349 179.9026 -177.0014 -55.1066 62.1142 -59.4689 62.426 179.6468 63.2189 -174.8863 -57.6655 60.3955 -179.7176 -59.9744 -61.4333 58.4537 178.1968 -179.2512 -59.3643 60.3788 -70.704 171.8842 51.696 56.2169 -61.1949 178.6169 173.1175 55.7057</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.410722"
                                 y3="-0.21654"
                                 z3="-0.816023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.713244"
                                 y3="-2.396265"
                                 z3="1.789122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-0.112568"
                                 y3="-1.485813"
                                 z3="0.219714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="0.626861"
                                 y3="1.235448"
                                 z3="-1.950884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="1.984752"
                                 y3="2.528607"
                                 z3="-0.984269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="0.183482"
                                 y3="1.985097"
                                 z3="-0.014413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.088261"
                                 y3="-0.437854"
                                 z3="0.782535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.601736"
                                 y3="-2.494439"
                                 z3="-1.189321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.63874"
                                 y3="0.324966"
                                 z3="0.45452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.55501"
                                 y3="1.298939"
                                 z3="-0.272616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.780484"
                                 y3="-3.306901"
                                 z3="-0.685731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.916074"
                                 y3="0.280106"
                                 z3="-0.119652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.639509"
                                 y3="1.81714"
                                 z3="0.671501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.176307"
                                 y3="1.478126"
                                 z3="-0.74986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.188949"
                                 y3="-3.169855"
                                 z3="-1.589979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.889709"
                                 y3="-1.849059"
                                 z3="-2.043527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.127442"
                                 y3="0.803853"
                                 z3="1.311898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.191686"
                                 y3="-0.552792"
                                 z3="0.8435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.976104"
                                 y3="2.157306"
                                 z3="-0.676191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.031062"
                                 y3="0.813696"
                                 z3="-1.150743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.219195"
                                 y3="-3.894503"
                                 z3="-1.506108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.593122"
                                 y3="-2.697044"
                                 z3="-0.267933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.494769"
                                 y3="-4.03695"
                                 z3="0.090874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.381743"
                                 y3="-0.3648"
                                 z3="-0.891405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.724076"
                                 y3="0.641953"
                                 z3="0.566132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.211788"
                                 y3="2.346308"
                                 z3="1.531751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.304806"
                                 y3="2.519976"
                                 z3="0.155515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.26334"
                                 y3="1.004393"
                                 z3="1.062293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 14 F 3 O 1 P 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.1732705999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14F3OPS2/c1-3-5-14-12(13,4-2)11-6-7(8,9)10/h3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,10,8,9,12,14,4,5,6,7,3,2,1/E:(8,9,10)/CRV:12.4,13.1/rA:28SS1P4FFFOCCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;;;;s3;s3;s1;s9;s8;s7;s10;s4s5s6s12;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 3.467630 0.000000 2.090217 1.911224 0.000000 2.747348 5.382645 3.558583 0.000000 4.369598 6.263006 4.686565 2.109614 0.000000 2.833950 4.822156 3.491372 2.123318 2.116742 0.000000 2.974775 2.844998 1.690259 3.237964 3.567237 2.706371 0.000000 3.062379 3.257289 1.874283 3.806923 5.213998 4.649902 2.890409 0.000000 1.848117 3.590793 3.116986 4.156813 5.320040 3.307699 3.818380 4.599124 0.000000 2.681406 5.097149 4.455069 4.506513 5.719047 3.809699 5.068507 5.701632 1.522137 0.000000 4.444221 3.629440 2.778460 4.854317 5.846709 5.568332 3.296424 1.517611 5.832681 7.060589 0.000000 3.434991 4.209477 2.710909 2.434781 2.409987 2.433094 1.419395 3.251119 4.591080 5.567242 3.633930 0.000000 4.095564 5.866636 5.621993 5.911846 6.865027 4.874416 6.156677 7.037259 2.505342 1.528407 8.325514 6.779680 0.000000 3.093378 5.002773 3.374345 1.342849 1.346121 1.335516 2.454988 4.037887 4.163519 4.758700 4.823445 1.542618 5.996575 0.000000 3.288435 3.505945 2.473221 4.494718 6.128975 5.403207 3.837176 1.114404 4.732359 5.747689 2.171431 4.300606 7.056337 4.916650 0.000000 3.076340 4.190238 2.501753 3.097072 4.635203 4.395090 3.165051 1.108653 4.839068 5.727263 2.182291 3.047632 7.168308 3.581323 1.764571 0.000000 2.466361 3.531070 3.239622 4.291644 5.015705 2.914585 3.487522 4.958149 1.107184 2.189462 6.013377 4.321304 2.783404 3.952246 5.288573 5.234503 0.000000 2.457420 3.230367 3.277286 5.058427 6.295337 4.309136 4.281924 4.721483 1.107932 2.192402 5.886097 5.264085 2.782508 5.073735 4.667683 5.164593 1.786756 0.000000 2.846949 5.650957 4.719619 3.931415 4.984262 3.232737 5.038035 5.890923 2.179402 1.111215 7.244500 5.269442 2.167695 4.208234 6.081273 5.732807 2.550404 3.114573 0.000000 2.835420 5.473077 4.745576 4.744929 6.257687 4.519492 5.613502 5.692808 2.180433 1.110492 7.139301 6.059397 2.167413 5.264871 5.551886 5.665802 3.112630 2.559071 1.772970 0.000000 5.213437 4.658590 3.770592 5.389782 6.448536 6.398357 4.297129 2.162569 6.726627 7.863510 1.100346 4.409252 9.187310 5.524913 2.516209 2.498038 6.993494 6.779773 8.018995 7.833207 0.000000 4.741737 3.905637 3.004270 4.707760 5.309490 5.271914 2.910675 2.203548 6.084970 7.332628 1.098572 3.056764 8.577374 4.435275 3.116292 2.602581 6.085710 6.268740 7.399167 7.548805 1.762614 0.000000 4.884657 3.232834 3.018018 5.720159 6.671023 6.164058 3.687429 2.194481 6.020336 7.355549 1.103503 4.342671 8.499227 5.587872 2.532198 3.115868 6.168037 5.888010 7.677623 7.456889 1.759385 1.769313 0.000000 3.796110 4.570669 2.951753 2.600558 2.921991 3.335188 2.116721 2.791512 5.243333 6.196448 3.009946 1.108311 7.516749 2.206691 3.868436 2.399286 5.152965 5.840235 5.925695 6.525349 3.586514 2.423378 3.903368 0.000000 4.443413 4.747804 3.562856 3.329552 2.551432 2.931840 1.971980 4.174074 5.373335 6.368834 4.248644 1.119866 7.457516 2.196955 5.259697 4.047266 4.911171 6.041572 6.027579 6.972019 5.012835 3.444084 4.860987 1.804206 0.000000 4.463878 5.898987 5.762829 6.064263 6.690344 4.673275 6.033523 7.348951 2.778620 2.187254 8.531314 6.674355 1.096811 5.915324 7.507096 7.510592 2.602307 3.149457 2.537251 3.094727 9.462233 8.659161 8.682563 7.529704 7.207181 0.000000 4.857602 6.922466 6.558186 6.424298 7.378132 5.516908 7.072002 7.863853 3.466321 2.176238 9.212032 7.565305 1.096741 6.626461 7.848116 7.892799 3.791826 3.792163 2.499223 2.498024 10.025823 9.474908 9.446252 8.276534 8.255818 1.766034 0.000000 4.456615 5.726790 5.782864 6.620203 7.684171 5.638169 6.519293 7.191016 2.778405 2.187951 8.441463 7.312016 1.096559 6.706517 7.085784 7.459780 3.152202 2.600855 3.095639 2.540158 9.305063 8.786019 8.487098 8.008678 8.011014 1.768301 1.766623 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4944346 0.4276458 0.2760237</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="192">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="192">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="192">0.74107 1.22729 0.97833 1.00725 1.06863 0.88727 1.79705 1.80275 1.79707 0.21088 0.20995 0.21099 0.68497 0.75781 0.68381 0.55102 0.72997 0.61705 0.74108 1.22731 0.97768 1.00966 1.06753 0.95224 1.80328 1.80109 1.79254 0.21048 0.21088 0.21236 0.75647 0.72961 0.62465 0.81485 0.73923 0.50382 0.74229 1.22722 0.95475 1.02521 0.99155 0.62126 1.82971 1.83057 1.83404 0.16522 0.16448 0.16174 0.56263 0.58074 0.65124 0.44886 0.47036 0.42934 1.13096 0.86128 1.02869 0.89466 1.36492 1.41332 1.17027 0.45238 0.48878 0.32833 1.13095 0.86128 1.02887 0.89288 1.32586 1.21725 1.40379 0.42853 0.36404 0.48961 1.13095 0.86127 1.02876 0.89662 1.24479 1.36293 1.34061 0.37174 0.45439 0.43533 1.13240 0.85933 0.93888 0.92673 1.12978 1.16630 1.13595 0.31098 0.39990 0.39516 1.17425 0.81426 0.71045 0.73656 0.90704 0.89730 0.88071 0.14611 0.17776 0.15029 1.17435 0.81418 0.72617 0.75792 0.84982 0.92411 0.87190 0.13410 0.21016 0.13094 1.17427 0.81430 0.72376 0.60329 0.87804 0.89418 0.89382 0.08704 0.12432 0.13593 1.17419 0.81439 0.72214 0.68147 0.88124 0.91064 0.93387 0.13978 0.17511 0.20351 1.17431 0.81421 0.74543 0.63244 0.86749 0.85954 0.90261 0.12127 0.09935 0.16963 1.17422 0.81436 0.72625 0.67725 0.89606 0.92047 0.90333 0.17546 0.21298 0.18449 1.17467 0.81390 0.83675 0.17651 0.76388 0.85209 0.75162 0.06449 0.07843 0.08101 0.49871 0.20517 0.50411 0.24048 0.50589 0.21557 0.50543 0.21376 0.50969 0.26132 0.51058 0.27016 0.51029 0.25374 0.51266 0.25912 0.50583 0.23687 0.50867 0.25522 0.49968 0.23117 0.51352 0.26832 0.51367 0.25945 0.51376 0.27037</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.0700 -0.7185 -2.3837</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7098</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.5968 -109.0556 -113.4331</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.5122 -2.0555 11.3649</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.7650 -3.6938 -8.0712 -8.5122 -2.0555 11.3649</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">125.4043 85.3581 13.5451 48.0605 39.7701 8.3594 48.0174 37.4604 -10.9746 5.7085</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2458.1141 -2164.3645 -781.7037 201.5220 183.8805 172.6116 207.1387 175.3178 169.5538 -789.9063 -561.5998 -497.0673 55.6448 72.5555 69.6424</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="-1.275562"
                                 y3="1.011086"
                                 z3="-0.90493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-1.271242"
                                 y3="-1.615938"
                                 z3="1.691811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-0.21759"
                                 y3="-0.731411"
                                 z3="0.148687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="1.799114"
                                 y3="1.153993"
                                 z3="-1.940982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="3.964276"
                                 y3="1.406604"
                                 z3="-1.297005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="2.312403"
                                 y3="2.498974"
                                 z3="-0.184684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.2994"
                                 y3="-0.060125"
                                 z3="0.842509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.300927"
                                 y3="-1.866552"
                                 z3="-1.266311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.732985"
                                 y3="1.248742"
                                 z3="0.299264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.009034"
                                 y3="0.536963"
                                 z3="-0.173469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.00208"
                                 y3="-3.148758"
                                 z3="-0.781127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.553432"
                                 y3="0.067772"
                                 z3="0.124337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.18609"
                                 y3="0.8155"
                                 z3="0.79047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.637605"
                                 y3="1.28753"
                                 z3="-0.801391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.644823"
                                 y3="-2.103165"
                                 z3="-1.784685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.916823"
                                 y3="-1.27139"
                                 z3="-1.963848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.854998"
                                 y3="2.343895"
                                 z3="0.364818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.4030"
                                 y3="0.86338"
                                 z3="1.282543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.269671"
                                 y3="0.87019"
                                 z3="-1.196073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.814771"
                                 y3="-0.550868"
                                 z3="-0.222194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.226503"
                                 y3="-3.794627"
                                 z3="-1.648895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.951127"
                                 y3="-2.941067"
                                 z3="-0.255778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.354753"
                                 y3="-3.711343"
                                 z3="-0.086813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.807157"
                                 y3="-0.820883"
                                 z3="-0.485212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.317629"
                                 y3="0.19087"
                                 z3="0.910365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.411824"
                                 y3="1.896918"
                                 z3="0.848759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.100344"
                                 y3="0.297455"
                                 z3="0.449157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.955697"
                                 y3="0.459353"
                                 z3="1.811377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 14 F 3 O 1 P 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.1732705999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H7F3OPS.C3H7S/c1-2-9(10)8-3-4(5,6)7;1-2-3-4/h2-3H2,1H3;2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,12,14,4,5,6,7,3,2;13,10,9,1/E:(5,6,7);/CRV:10.1;4.1/rA:28S1S1PFFFOCCCCCCCHHHHHHHHHHHHHH/rB:;s2;;;;s3;s3;s1;s9;s8;s7;s10;s4s5s6s12;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 3.693824 0.000000 2.294714 2.067318 0.000000 3.247685 5.504252 3.462449 0.000000 5.269351 6.743844 4.914177 2.272982 0.000000 3.950450 5.770290 4.116720 2.270908 2.271391 0.000000 3.291120 3.122511 1.798131 3.077599 3.718922 2.937734 0.000000 3.301017 3.359316 1.886696 3.438522 4.912700 4.926841 2.950805 0.000000 1.905425 3.504607 3.204824 5.056441 6.886676 5.220462 4.274152 4.621764 0.000000 2.869093 3.950918 4.010935 6.102410 8.098906 6.618926 5.437665 5.054398 1.535711 0.000000 4.744185 3.692283 2.862816 4.527051 5.458210 5.828341 3.502035 1.539829 5.869920 6.250204 0.000000 4.075589 4.463182 2.884068 2.452430 2.408976 2.462586 1.450767 3.278611 5.419547 6.585954 3.684104 0.000000 4.266716 4.695779 5.243169 7.507895 9.404051 7.746768 6.544541 6.444463 2.539037 1.546682 7.515232 7.804040 0.000000 3.924285 5.470399 3.623659 1.421114 1.421221 1.397740 2.511847 3.952777 5.482351 6.718291 4.728214 1.533580 7.997940 0.000000 3.297023 3.565924 2.408768 4.075087 5.813786 5.699550 3.854370 1.104147 4.465260 4.569923 2.193783 4.311168 5.981065 4.820582 0.000000 3.337298 4.274363 2.457900 2.580977 4.111362 4.396443 3.080450 1.104583 4.979341 5.544336 2.220497 2.971929 7.013339 3.295523 1.778395 0.000000 2.425542 4.466483 4.057110 5.328540 7.081149 5.198850 4.823539 5.508929 1.103877 2.210555 6.808779 5.872792 2.819781 5.713548 5.411245 5.720105 0.000000 2.465354 2.755975 2.933430 5.304086 6.891398 5.202206 3.841128 4.610901 1.106450 2.192228 5.652483 5.151762 2.826662 5.470867 4.615134 5.110531 1.799568 0.000000 3.011528 4.848843 4.559920 6.120914 8.252019 6.855621 6.002987 5.327762 2.177324 1.106657 6.641949 6.995862 2.188417 6.931118 4.725127 5.663529 2.570892 3.102909 0.000000 3.058334 3.356684 3.620754 6.113631 8.093237 6.844355 5.246825 4.445241 2.163510 1.106114 5.501226 6.407558 2.184712 6.734116 3.859996 5.093181 3.105704 2.501485 1.781791 0.000000 5.468884 4.705925 3.834057 4.990193 5.888296 6.552289 4.489868 2.172679 6.701375 6.953444 1.104777 4.452327 8.265901 5.342077 2.526132 2.561604 7.641671 6.592697 7.223121 6.162133 0.000000 5.143193 3.991583 3.122419 4.430861 4.902974 5.452487 3.151319 2.213351 6.308999 6.901230 1.104453 3.091985 8.133037 4.318562 3.127074 2.602903 7.170411 5.983199 7.355825 6.241775 1.787294 0.000000 5.062468 3.193444 3.043522 5.403296 6.378604 6.512296 3.884249 2.190289 5.855393 6.090833 1.103452 4.377269 7.208528 5.541729 2.543257 3.129305 6.868215 5.514384 6.603499 5.233723 1.790805 1.780529 0.000000 4.494538 4.690937 3.091752 2.652461 2.638110 3.369947 2.148239 2.825727 5.965897 6.957111 2.960553 1.107084 8.258155 2.138720 3.905003 2.441861 6.542047 5.753907 7.310715 6.632648 3.563114 2.297957 3.811531 0.000000 5.006542 4.993291 3.732094 3.371005 2.601662 2.745351 2.034908 4.251046 6.172720 7.414477 4.401820 1.103173 8.527472 2.143644 5.312901 4.020345 6.560066 5.772035 7.903523 7.259751 5.177529 3.610574 5.000026 1.797738 0.000000 4.579168 5.495026 5.863300 7.767381 9.630990 7.816275 6.990750 7.160499 2.810383 2.205051 8.321871 8.204624 1.106264 8.239396 6.757217 7.615819 2.640330 3.210824 2.557346 3.112744 9.093917 8.879141 8.098228 8.758857 8.894816 0.000000 5.061753 5.340925 5.979602 8.297461 10.275012 8.719103 7.418814 6.971515 3.502360 2.195132 7.989644 8.662915 1.104864 8.882334 6.365197 7.584491 3.837616 3.832121 2.527087 2.528677 8.650412 8.706959 7.617480 9.025924 9.429862 1.786623 0.000000 4.607181 4.230406 5.160631 7.758233 9.493431 7.808302 6.350968 6.520282 2.801797 2.200411 7.432001 7.706261 1.105519 8.072834 6.171044 7.192655 3.171271 2.638022 3.111940 2.541194 8.263741 7.971211 7.014179 8.196050 8.326573 1.789211 1.786636 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6486640 0.2773196 0.2292231</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= 184 184 184 184 184 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7750 NPrTT= 36918 LenC2= 6739 LenP2D= 20138.</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= 192 RedAO= T EigKep= 4.94D-03 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 183 183 183 183 183 MxSgAt= 28 MxSgA2= 28.</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">-1785.84176119109</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1785.86067527003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018914078943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.19889956310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.338224293071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.21576198524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016862422140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.25253006840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036768083159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.25305602587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000525957470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.25310397120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047945329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.25311061354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006642346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.25311187187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001258324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.25310396331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007908554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.25310498502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001021701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.25310483826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000146760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.25310506584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000227584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.25310507022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.25310507090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.25310507099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.25310507098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.25310507096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1786.25310507</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.781644835989e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.159666907640e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.127595876596e+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=175378590.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131502 IEndB=      131502 NGot=   939524096 MDV=   767739939</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739939 LenY=   767702634</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=  18528 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">4.20970625e-01 -2.82684394e-01 -9.37805327e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">16 16 15 9 9 9 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035112874 0.006294860 -0.034702391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029052505 -0.043762868 0.063766688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005258304 -0.015818070 -0.044144750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014367795 -0.024971554 -0.066179104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.056624779 0.043710661 -0.004592393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041783376 0.020011519 0.053035626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023691957 0.008988366 0.014724086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000260064 -0.003117287 -0.009256451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004830621 -0.001540469 0.014508885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005420154 0.008183485 -0.007091930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011591820 -0.014239765 0.001003083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022825595 0.012755744 0.011264245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004899609 0.003417991 0.001610745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021322841 -0.021259736 0.010583826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000304193 0.006316727 0.007358252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001261861 0.003600566 0.004301289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001241474 -0.000342865 -0.004055401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002119869 0.000980047 -0.002698010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000387629 -0.002901295 0.001971429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001644746 -0.001037104 0.002082611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000891928 -0.001103913 -0.003929309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001948406 0.003970206 0.002091278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002710772 0.002157390 0.001754192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002363693 0.004826466 -0.003682112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004825923 0.003980655 -0.013065222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003194915 0.002636967 0.004405140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003234328 0.003494409 -0.002826260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002924882 -0.005231132 0.001761959</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066179104</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019201997</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">-1786.31369517250</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.31371223529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017062791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.31371193508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000300208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.31371233132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000396241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.31371234142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.31371234613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.31371234632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.31371234631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.31371234633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1786.31371235</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">1.780062327313e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.988495998319e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.042997291203e+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=175378590.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131502 IEndB=      131502 NGot=   939524096 MDV=   767739939</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739939 LenY=   767702634</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=  18528 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="192">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                     <array dataType="xsd:string" dictRef="x:label" size="192">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="192">-88.100724 -88.065756 -76.474074 -24.319346 -24.318141 -24.318121 -18.809739 -10.164192 -10.005849 -9.949597 -9.932799 -9.919696 -9.901422 -9.887750 -7.700849 -7.666221 -6.446540 -5.724200 -5.719654 -5.710187 -5.692568 -5.678921 -5.678672 -4.663972 -4.662798 -4.660561 -1.204243 -1.128905 -1.125895 -0.961087 -0.758838 -0.733879 -0.727349 -0.686711 -0.660795 -0.614954 -0.609748 -0.585022 -0.544298 -0.534860 -0.531856 -0.524528 -0.495850 -0.462170 -0.442390 -0.433744 -0.424133 -0.410233 -0.404181 -0.401772 -0.382136 -0.377752 -0.373601 -0.370835 -0.368449 -0.364866 -0.359843 -0.357482 -0.348122 -0.332631 -0.325368 -0.309983 -0.298815 -0.294406 -0.289585 -0.265248 -0.227001 -0.214962 -0.209805 -0.101960 -0.055384 -0.030850 -0.005495 0.005109 0.025908 0.030291 0.036216 0.069800 0.081039 0.097197 0.103055 0.111650 0.115162 0.121750 0.129973 0.133144 0.148137 0.151807 0.157897 0.164068 0.172090 0.173882 0.184893 0.190225 0.203790 0.213078 0.236250 0.248689 0.256245 0.261451 0.266192 0.272784 0.279844 0.280779 0.288801 0.290241 0.298970 0.304414 0.312418 0.331208 0.346032 0.349038 0.378491 0.398415 0.420299 0.432330 0.441017 0.447402 0.488995 0.504543 0.534282 0.547178 0.576423 0.594757 0.616376 0.644440 0.668440 0.683802 0.693216 0.722368 0.741559 0.755147 0.786938 0.795421 0.809952 0.842647 0.854584 0.874161 0.914573 0.919484 0.941794 0.951943 0.959691 0.974608 0.995133 1.006391 1.040606 1.044230 1.059883 1.069103 1.080535 1.097988 1.102539 1.110704 1.122699 1.125966 1.144429 1.163947 1.187805 1.194473 1.285644 1.328594 1.589415 1.779052 1.827186 2.100587 4.639770 4.675594 4.736139 5.123679 5.134539 5.152362 5.168492 5.218449 5.244162 6.269597 7.284720 7.371971 22.221399 22.488399 22.495707 22.504903 22.597383 22.607485 22.645666 41.449804 52.887926 52.904798 53.019085 166.642642 191.476485 191.601976</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="192">121.096224 121.096349 106.132133 37.167100 37.167020 37.166747 29.118319 15.965792 15.957504 15.956186 15.957677 15.957465 15.958836 15.957801 18.393823 18.393105 15.604904 17.454062 17.461090 17.474104 17.448756 17.469625 17.469996 14.670980 14.669973 14.673836 3.296575 3.869326 3.875210 2.553595 1.702579 1.530749 1.900247 1.873541 2.036868 2.556461 1.726334 1.711470 2.156362 2.480512 2.043232 1.921003 1.893517 1.519529 1.634014 1.037810 1.171400 1.276321 3.039598 3.099051 1.345530 2.556791 2.832777 2.001160 2.794113 1.811232 1.483126 3.088797 1.306638 1.530025 1.627419 1.205383 1.981012 1.210404 1.782291 2.242911 1.820380 1.773223 1.893244 2.823356 2.455813 2.204348 2.126230 2.827158 2.784012 3.375395 2.763374 1.742854 1.254061 1.021039 1.243131 1.332771 1.781107 1.137838 1.406773 1.523421 1.444150 1.183217 1.166832 1.004377 1.413287 1.155985 1.402150 1.397040 1.025740 1.353630 1.540412 1.447725 1.440447 2.009741 1.454368 1.345161 1.517214 1.322449 1.806313 1.585376 1.757344 1.539662 1.483298 1.868676 1.649477 1.680988 1.664206 2.475939 2.605602 2.545431 2.193126 2.383218 2.734437 2.503319 2.595259 2.464741 2.558765 2.610403 2.675771 2.653391 2.782910 2.817776 2.623677 2.726400 3.283302 2.992542 2.989391 2.905507 2.969720 2.999251 3.136242 2.947979 3.105671 3.145961 3.168562 3.154692 3.295441 3.227492 2.876892 3.015287 2.792454 2.536627 2.855722 2.748380 2.663173 3.229861 3.015287 2.777669 3.226368 2.693898 2.801753 2.770107 2.737511 3.175722 2.975881 2.705282 4.931246 6.281317 6.314822 6.446489 11.812542 11.521646 11.496881 13.854440 13.831931 13.833110 13.842160 13.775534 13.787196 25.426113 29.544204 29.693341 57.396613 57.411456 57.385697 57.409185 57.397286 57.380103 57.374062 105.849246 135.442611 135.439161 135.434866 431.456624 494.978833 495.152334</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.780062327313D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3770.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-11T03:39:08.000+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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">S S P F F F O C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.036830 -0.174755 0.308801 -0.133586 -0.143066 -0.127402 -0.395423 -0.594734 -0.593650 -0.328954 -0.636344 -0.386276 -0.684857 0.406635 0.296126 0.255409 0.278541 0.280808 0.228991 0.219252 0.235965 0.228223 0.257298 0.236111 0.269152 0.218158 0.226877 0.215869</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="64">-24.31812 -18.80974 -10.16419 -10.00585 -9.94960 -9.93280 -9.91970 -9.90142 -9.88775 -7.70085 -7.66622 -6.44654 -5.72420 -5.71965 -5.71019 -5.69257 -5.67892 -5.67867 -4.66397 -4.66280 -4.66056 -1.20424 -1.12891 -1.12590 -0.96109 -0.75884 -0.73388 -0.72735 -0.68671 -0.66080 -0.61495 -0.60975 -0.58502 -0.54430 -0.53486 -0.53186 -0.52453 -0.49585 -0.46217 -0.44239 -0.43374 -0.42413 -0.41023 -0.40418 -0.40177 -0.38214 -0.37775 -0.37360 -0.37083 -0.36845 -0.36487 -0.35984 -0.35748 -0.34812 -0.33263 -0.32537 -0.30998 -0.29881 -0.29441 -0.28958 -0.26525 -0.22700 -0.21496 -0.20981</array>
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="192">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="192">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="192">0.74113 1.22722 0.97924 1.00759 1.08166 0.89258 1.79597 1.79863 1.79829 0.21136 0.21155 0.21151 0.66506 0.68875 0.68750 0.56913 0.72164 0.67467 0.74113 1.22723 0.97887 1.00911 1.07897 0.93412 1.79956 1.79949 1.79394 0.21151 0.21196 0.21254 0.70197 0.69491 0.62967 0.76394 0.79173 0.63582 0.74239 1.22708 0.95690 1.02480 0.99570 0.68384 1.82691 1.82929 1.83099 0.16653 0.16554 0.16398 0.51327 0.54737 0.58569 0.40429 0.48687 0.42602 1.13103 0.86125 1.03018 0.91563 1.29678 1.41074 1.20031 0.44060 0.50279 0.38438 1.13104 0.86124 1.03147 0.91222 1.12787 1.40914 1.36943 0.35190 0.49963 0.47799 1.13104 0.86122 1.03371 0.90897 1.39025 1.16495 1.35363 0.48417 0.35027 0.46388 1.13252 0.85927 0.94866 0.93518 0.95314 1.27829 1.14233 0.23252 0.50531 0.43158 1.17428 0.81424 0.71303 0.76251 0.93598 0.87133 0.86575 0.21275 0.12314 0.16246 1.17442 0.81417 0.72409 0.78420 0.80557 0.93634 0.87259 0.09966 0.26072 0.18512 1.17432 0.81431 0.72818 0.58330 0.83872 0.91465 0.89795 0.02293 0.16211 0.15241 1.17423 0.81440 0.72388 0.68522 0.91510 0.86227 0.93187 0.18157 0.12554 0.20348 1.17434 0.81424 0.75011 0.61868 0.79468 0.90823 0.91660 0.08300 0.11748 0.16951 1.17426 0.81439 0.72560 0.68372 0.88458 0.91756 0.89937 0.17025 0.21555 0.18583 1.17496 0.81386 0.83853 0.22714 0.67910 0.82496 0.76349 0.07380 0.07804 0.08091 0.50290 0.20239 0.50477 0.22074 0.50872 0.21909 0.50071 0.21212 0.51244 0.27628 0.51067 0.26654 0.50751 0.25682 0.51055 0.26851 0.50506 0.23883 0.50925 0.26023 0.50509 0.21752 0.51017 0.28135 0.51013 0.26809 0.50958 0.26847</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">S S P F F F O C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.036518 -0.216453 0.422559 -0.173686 -0.171926 -0.142089 -0.418805 -0.635454 -0.656891 -0.288895 -0.617562 -0.346872 -0.671120 0.445214 0.294710 0.274490 0.272189 0.287165 0.211281 0.222783 0.235675 0.220944 0.256113 0.230521 0.277386 0.208476 0.221772 0.221955</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">4.02175010e-02 -9.38537602e-01 -7.10486634e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1022 -2.3855 -1.8059</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9937</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.0294 -106.5871 -113.3986</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.9279 2.9758 9.0770</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.9756 -0.5821 -7.3935 -10.9279 2.9758 9.0770</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">57.8086 -7.0339 29.1210 19.7985 -2.4302 26.9932 26.4620 -0.7822 2.2671 3.2839</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3797.9336 -1474.7665 -805.2014 -97.0095 388.7111 -66.8175 140.8931 317.9999 129.9853 -903.2367 -795.4896 -379.2019 63.7881 107.0406 -12.7304</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">-1786.3137123</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.475E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.366E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.9296848,-0.4327666,-5.4969182,-8.1245951,2.2124391,6.7485591</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H14F3O1P1S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0402175 -0.9385376 -0.7104866</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="-1.27556223"
                        y3="1.0110864"
                        z3="-0.90492979">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000029751 -0.000031309 0.000018442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000017605 -0.000020424 0.000030461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000006857 0.000035451 -0.000045530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000017373 0.000005968 0.000013150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000017661 -0.000000093 0.000005849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000002937 -0.000008849 -0.000004938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000034494 0.000024907 0.000017417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000007492 -0.000012924 -0.000001260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000048326 0.000008287 -0.000017643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000013110 -0.000002050 -0.000004187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000003330 0.000010855 0.000003541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002909 0.000000068 -0.000011950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000910 0.000000960 -0.000012993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000015173 0.000001897 -0.000025428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001107 -0.000001682 0.000002568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000132 -0.000001683 0.000004055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000020678 0.000000963 0.000007713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005217 0.000002897 -0.000000563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000332 -0.000000960 -0.000001332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004178 -0.000003541 -0.000000136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004167 -0.000003249 0.000006433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004501 0.000001925 0.000003824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003828 -0.000001180 0.000005470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003560 0.000001568 0.000003244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000104 0.000001790 0.000002766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000678 -0.000003449 -0.000003849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001529 -0.000006818 0.000003168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001394 0.000000675 0.000001707</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="-1.27124224"
                        y3="-1.61593834"
                        z3="1.69181078"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-0.21758956"
                        y3="-0.73141115"
                        z3="0.14868653"/>
                  <atom elementType="F"
                        id="a4"
                        x3="1.79911403"
                        y3="1.15399254"
                        z3="-1.94098166"/>
                  <atom elementType="F"
                        id="a5"
                        x3="3.96427626"
                        y3="1.40660353"
                        z3="-1.29700543"/>
                  <atom elementType="F"
                        id="a6"
                        x3="2.31240323"
                        y3="2.49897353"
                        z3="-0.18468354"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.29940045"
                        y3="-0.0601245"
                        z3="0.8425095"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.30092669"
                        y3="-1.86655164"
                        z3="-1.26631105"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.73298464"
                        y3="1.24874228"
                        z3="0.29926432"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.00903351"
                        y3="0.53696251"
                        z3="-0.17346945"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.00208043"
                        y3="-3.1487578"
                        z3="-0.78112684"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.55343219"
                        y3="0.06777239"
                        z3="0.1243369"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.18609038"
                        y3="0.81549955"
                        z3="0.79047016"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.63760454"
                        y3="1.28753043"
                        z3="-0.80139105"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.64482334"
                        y3="-2.10316484"
                        z3="-1.7846851"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.91682312"
                        y3="-1.27139036"
                        z3="-1.96384767"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.85499819"
                        y3="2.34389468"
                        z3="0.36481791"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.40300008"
                        y3="0.8633803"
                        z3="1.28254326"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.2696709"
                        y3="0.87018992"
                        z3="-1.19607282"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.81477055"
                        y3="-0.55086795"
                        z3="-0.2221941"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.22650263"
                        y3="-3.79462654"
                        z3="-1.64889499"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.95112716"
                        y3="-2.9410665"
                        z3="-0.25577809"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.35475337"
                        y3="-3.71134277"
                        z3="-0.08681333"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.80715748"
                        y3="-0.82088257"
                        z3="-0.48521233"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.31762921"
                        y3="0.19086969"
                        z3="0.91036511"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.41182372"
                        y3="1.896918"
                        z3="0.84875893"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.10034381"
                        y3="0.29745504"
                        z3="0.44915724"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.95569664"
                        y3="0.45935316"
                        z3="1.81137657"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.1732705999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H7F3OPS.C3H7S/c1-2-9(10)8-3-4(5,6)7;1-2-3-4/h2-3H2,1H3;2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,12,14,4,5,6,7,3,2;13,10,9,1/E:(5,6,7);/CRV:10.1;4.1/rA:28S1S1PFFFOCCCCCCCHHHHHHHHHHHHHH/rB:;s2;;;;s3;s3;s1;s9;s8;s7;s10;s4s5s6s12;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000185085</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H14F3OPS2)]</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="-1.27556"
                        y3="1.01109"
                        z3="-0.90493"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-1.27124"
                        y3="-1.61594"
                        z3="1.69181"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-0.21759"
                        y3="-0.73141"
                        z3="0.14869"/>
                  <atom elementType="F"
                        id="a4"
                        x3="1.79911"
                        y3="1.15399"
                        z3="-1.94098"/>
                  <atom elementType="F"
                        id="a5"
                        x3="3.96428"
                        y3="1.4066"
                        z3="-1.29701"/>
                  <atom elementType="F"
                        id="a6"
                        x3="2.3124"
                        y3="2.49897"
                        z3="-0.18468"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.2994"
                        y3="-0.06013"
                        z3="0.84251"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.30093"
                        y3="-1.86655"
                        z3="-1.26631"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.73299"
                        y3="1.24874"
                        z3="0.29926"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.00903"
                        y3="0.53696"
                        z3="-0.17347"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.00208"
                        y3="-3.14876"
                        z3="-0.78113"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.55343"
                        y3="0.06777"
                        z3="0.12434"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.18609"
                        y3="0.8155"
                        z3="0.79047"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.63761"
                        y3="1.28753"
                        z3="-0.80139"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.64482"
                        y3="-2.10317"
                        z3="-1.78469"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.91682"
                        y3="-1.27139"
                        z3="-1.96385"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.8550"
                        y3="2.3439"
                        z3="0.36482"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.4030"
                        y3="0.86338"
                        z3="1.28254"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.26967"
                        y3="0.87019"
                        z3="-1.19607"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.81477"
                        y3="-0.55087"
                        z3="-0.22219"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.2265"
                        y3="-3.79463"
                        z3="-1.6489"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.95113"
                        y3="-2.94107"
                        z3="-0.25578"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.35475"
                        y3="-3.71134"
                        z3="-0.08681"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.80716"
                        y3="-0.82088"
                        z3="-0.48521"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.31763"
                        y3="0.19087"
                        z3="0.91037"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.41182"
                        y3="1.89692"
                        z3="0.84876"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.10034"
                        y3="0.29746"
                        z3="0.44916"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.9557"
                        y3="0.45935"
                        z3="1.81138"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
               </bondArray>
               <formula concise="C 7 H 14 F 3 O 1 P 1 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.1732705999999</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/C4H7F3OPS.C3H7S/c1-2-9(10)8-3-4(5,6)7;1-2-3-4/h2-3H2,1H3;2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,12,14,4,5,6,7,3,2;13,10,9,1/E:(5,6,7);/CRV:10.1;4.1/rA:28S1S1PFFFOCCCCCCCHHHHHHHHHHHHHH/rB:;s2;;;;s3;s3;s1;s9;s8;s7;s10;s4s5s6s12;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17459.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=000185085-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">000185085</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">32 32 31 19 19 19 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">31.9720718 31.9720718 30.9737634 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 1 1 1 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000454 0.000083 0.063396 0.026177</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.695068e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1379.1226773700</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">428</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="-1.275562"
                                 y3="1.011086"
                                 z3="-0.90493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-1.271242"
                                 y3="-1.615938"
                                 z3="1.691811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-0.21759"
                                 y3="-0.731411"
                                 z3="0.148687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="1.799114"
                                 y3="1.153993"
                                 z3="-1.940982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="3.964276"
                                 y3="1.406604"
                                 z3="-1.297005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="2.312403"
                                 y3="2.498974"
                                 z3="-0.184684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.2994"
                                 y3="-0.060125"
                                 z3="0.842509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.300927"
                                 y3="-1.866552"
                                 z3="-1.266311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.732985"
                                 y3="1.248742"
                                 z3="0.299264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.009034"
                                 y3="0.536963"
                                 z3="-0.173469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.00208"
                                 y3="-3.148758"
                                 z3="-0.781127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.553432"
                                 y3="0.067772"
                                 z3="0.124337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.18609"
                                 y3="0.8155"
                                 z3="0.79047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.637605"
                                 y3="1.28753"
                                 z3="-0.801391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.644823"
                                 y3="-2.103165"
                                 z3="-1.784685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.916823"
                                 y3="-1.27139"
                                 z3="-1.963848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.854998"
                                 y3="2.343895"
                                 z3="0.364818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.4030"
                                 y3="0.86338"
                                 z3="1.282543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.269671"
                                 y3="0.87019"
                                 z3="-1.196073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.814771"
                                 y3="-0.550868"
                                 z3="-0.222194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.226503"
                                 y3="-3.794627"
                                 z3="-1.648895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.951127"
                                 y3="-2.941067"
                                 z3="-0.255778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.354753"
                                 y3="-3.711343"
                                 z3="-0.086813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.807157"
                                 y3="-0.820883"
                                 z3="-0.485212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.317629"
                                 y3="0.19087"
                                 z3="0.910365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.411824"
                                 y3="1.896918"
                                 z3="0.848759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.100344"
                                 y3="0.297455"
                                 z3="0.449157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.955697"
                                 y3="0.459353"
                                 z3="1.811377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 14 F 3 O 1 P 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.1732705999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H7F3OPS.C3H7S/c1-2-9(10)8-3-4(5,6)7;1-2-3-4/h2-3H2,1H3;2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,12,14,4,5,6,7,3,2;13,10,9,1/E:(5,6,7);/CRV:10.1;4.1/rA:28S1S1PFFFOCCCCCCCHHHHHHHHHHHHHH/rB:;s2;;;;s3;s3;s1;s9;s8;s7;s10;s4s5s6s12;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 3.693824 0.000000 2.294713 2.067318 0.000000 3.247685 5.504252 3.462450 0.000000 5.269351 6.743844 4.914177 2.272982 0.000000 3.950450 5.770290 4.116721 2.270908 2.271390 0.000000 3.291119 3.122510 1.798130 3.077600 3.718922 2.937735 0.000000 3.301017 3.359317 1.886697 3.438523 4.912700 4.926842 2.950805 0.000000 1.905425 3.504607 3.204823 5.056442 6.886676 5.220462 4.274152 4.621764 0.000000 2.869093 3.950919 4.010936 6.102410 8.098906 6.618926 5.437665 5.054399 1.535711 0.000000 4.744184 3.692283 2.862816 4.527051 5.458210 5.828342 3.502035 1.539828 5.869920 6.250204 0.000000 4.075589 4.463181 2.884068 2.452430 2.408976 2.462586 1.450767 3.278611 5.419547 6.585954 3.684104 0.000000 4.266716 4.695779 5.243168 7.507895 9.404050 7.746768 6.544540 6.444463 2.539036 1.546681 7.515232 7.804039 0.000000 3.924286 5.470399 3.623660 1.421115 1.421221 1.397741 2.511847 3.952777 5.482352 6.718292 4.728214 1.533580 7.997940 0.000000 3.297023 3.565924 2.408768 4.075087 5.813786 5.699550 3.854369 1.104147 4.465260 4.569924 2.193783 4.311168 5.981065 4.820582 0.000000 3.337298 4.274364 2.457900 2.580977 4.111362 4.396443 3.080449 1.104583 4.979341 5.544336 2.220497 2.971929 7.013339 3.295522 1.778395 0.000000 2.425543 4.466483 4.057110 5.328540 7.081149 5.198849 4.823538 5.508930 1.103877 2.210555 6.808779 5.872792 2.819780 5.713549 5.411246 5.720105 0.000000 2.465354 2.755974 2.933429 5.304086 6.891398 5.202206 3.841127 4.610901 1.106450 2.192228 5.652482 5.151762 2.826662 5.470867 4.615134 5.110531 1.799568 0.000000 3.011529 4.848843 4.559919 6.120914 8.252019 6.855621 6.002987 5.327763 2.177324 1.106657 6.641949 6.995862 2.188417 6.931119 4.725127 5.663529 2.570892 3.102909 0.000000 3.058335 3.356684 3.620754 6.113631 8.093237 6.844356 5.246824 4.445242 2.163510 1.106114 5.501226 6.407559 2.184712 6.734117 3.859997 5.093181 3.105704 2.501485 1.781791 0.000000 5.468884 4.705925 3.834058 4.990194 5.888296 6.552290 4.489868 2.172679 6.701376 6.953445 1.104778 4.452327 8.265901 5.342077 2.526132 2.561605 7.641671 6.592697 7.223122 6.162134 0.000000 5.143193 3.991583 3.122420 4.430862 4.902975 5.452488 3.151319 2.213350 6.309000 6.901231 1.104453 3.091985 8.133037 4.318562 3.127074 2.602904 7.170411 5.983199 7.355825 6.241775 1.787294 0.000000 5.062468 3.193444 3.043523 5.403297 6.378605 6.512297 3.884249 2.190289 5.855393 6.090833 1.103452 4.377269 7.208528 5.541730 2.543257 3.129306 6.868215 5.514384 6.603499 5.233723 1.790806 1.780529 0.000000 4.494538 4.690936 3.091752 2.652462 2.638111 3.369948 2.148238 2.825726 5.965897 6.957111 2.960552 1.107084 8.258154 2.138720 3.905002 2.441861 6.542046 5.753906 7.310714 6.632648 3.563114 2.297957 3.811531 0.000000 5.006541 4.993291 3.732094 3.371005 2.601662 2.745352 2.034908 4.251046 6.172720 7.414477 4.401821 1.103173 8.527472 2.143643 5.312901 4.020345 6.560066 5.772035 7.903523 7.259752 5.177529 3.610574 5.000026 1.797738 0.000000 4.579169 5.495026 5.863299 7.767382 9.630990 7.816275 6.990750 7.160499 2.810383 2.205050 8.321871 8.204625 1.106263 8.239397 6.757218 7.615819 2.640331 3.210824 2.557347 3.112744 9.093918 8.879141 8.098228 8.758857 8.894816 0.000000 5.061753 5.340926 5.979602 8.297461 10.275012 8.719103 7.418814 6.971515 3.502359 2.195132 7.989644 8.662915 1.104864 8.882335 6.365197 7.584491 3.837616 3.832122 2.527087 2.528677 8.650413 8.706959 7.617480 9.025924 9.429862 1.786623 0.000000 4.607182 4.230406 5.160631 7.758234 9.493431 7.808303 6.350969 6.520283 2.801798 2.200411 7.432002 7.706261 1.105519 8.072835 6.171045 7.192655 3.171272 2.638023 3.111941 2.541195 8.263742 7.971211 7.014179 8.196050 8.326574 1.789212 1.786637 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H14F3OPS2</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="-0.910446"
                                 y3="-1.211275"
                                 z3="0.728919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-1.676963"
                                 y3="1.852127"
                                 z3="-1.18742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-0.251131"
                                 y3="0.825009"
                                 z3="-0.09846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="2.313619"
                                 y3="-1.158648"
                                 z3="1.116333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="4.309435"
                                 y3="-1.000134"
                                 z3="0.040211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="2.561889"
                                 y3="-2.056108"
                                 z3="-0.954886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.139083"
                                 y3="0.50308"
                                 z3="-1.192507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.452222"
                                 y3="1.717785"
                                 z3="1.407485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.561654"
                                 y3="-1.393359"
                                 z3="-0.204357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.766991"
                                 y3="-0.95781"
                                 z3="0.641731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.922797"
                                 y3="3.149387"
                                 z3="1.091026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.521968"
                                 y3="0.398935"
                                 z3="-0.766469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.091273"
                                 y3="-1.190741"
                                 z3="-0.122628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.903173"
                                 y3="-0.957508"
                                 z3="-0.160983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.380809"
                                 y3="1.724838"
                                 z3="2.132158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.249594"
                                 y3="1.081523"
                                 z3="1.831126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.599644"
                                 y3="-2.460847"
                                 z3="-0.482873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.479462"
                                 y3="-0.783659"
                                 z3="-1.123999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.777905"
                                 y3="-1.515633"
                                 z3="1.597453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.661522"
                                 y3="0.115131"
                                 z3="0.889043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.267347"
                                 y3="3.636013"
                                 z3="2.021088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.75508"
                                 y3="3.172242"
                                 z3="0.365355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.0983"
                                 y3="3.749314"
                                 z3="0.669246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.820011"
                                 y3="1.175959"
                                 z3="-0.036374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.112306"
                                 y3="0.531394"
                                 z3="-1.688936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.229952"
                                 y3="-2.259612"
                                 z3="-0.37183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.955014"
                                 y3="-0.871344"
                                 z3="0.487833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.111441"
                                 y3="-0.61485"
                                 z3="-1.066087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 14 F 3 O 1 P 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.1732705999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H7F3OPS.C3H7S/c1-2-9(10)8-3-4(5,6)7;1-2-3-4/h2-3H2,1H3;2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,12,14,4,5,6,7,3,2;13,10,9,1/E:(5,6,7);/CRV:10.1;4.1/rA:28S1S1PFFFOCCCCCCCHHHHHHHHHHHHHH/rB:;s2;;;;s3;s3;s1;s9;s8;s7;s10;s4s5s6s12;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6486639 0.2773196 0.2292231</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= 7750 NPrTT= 36918 LenC2= 6739 LenP2D= 20138.</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= 192 RedAO= T EigKep= 4.94D-03 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 183 183 183 183 183 MxSgAt= 28 MxSgA2= 28.</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">-1785.88129635673</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.01042314474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.129126788005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.11230807648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101884931740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1784.92228283543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.190025241048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.19298515993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.270702324494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.20071092215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007725762225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.30334604898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102635126826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.31281255028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009466501300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.31334574662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000533196346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.31341101399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065267368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.31341477335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003759360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.31361745566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000202682313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.31361772357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000267908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.31361755048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000173087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.31361789564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000345158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.31361791775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.31361791846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.31361791855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.31361791858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.31361791855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1786.31361792</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.780063133922e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.988497868888e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.042998439677e+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=175378906.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131818 IEndB=      131818 NGot=   939524096 MDV=   767739623</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739623 LenY=   767702318</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=  18528 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523620 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=175255531.</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= 18528 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 9.76D-15 1.15D-09 XBig12= 3.33D+02 9.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 9.76D-15 1.15D-09 XBig12= 1.15D+02 1.59D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 9.76D-15 1.15D-09 XBig12= 9.51D-01 1.05D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 9.76D-15 1.15D-09 XBig12= 3.23D-04 2.29D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">55 vectors produced by pass 4 Test12= 9.76D-15 1.15D-09 XBig12= 3.20D-08 1.62D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 9.76D-15 1.15D-09 XBig12= 2.55D-12 2.36D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.76D-15 1.15D-09 XBig12= 6.78D-16 3.54D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.04D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 402 with 87 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 147.91 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">178.686 11.109 149.254 9.874 -8.722 115.779</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">299.357 -18.168 310.459 42.768 -67.309 241.592</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">PT1276.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-11T03:44:44.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-88.10067 -88.06573 -76.47405 -24.31933 -24.31815 -24.31813 -18.80972 -10.16419 -10.00585 -9.94960 -9.93279 -9.91970 -9.90141 -9.88774 -7.70080 -7.66620 -6.44652 -5.72415 -5.71961 -5.71014 -5.69254 -5.67890 -5.67865 -4.66395 -4.66278 -4.66054 -1.20425 -1.12891 -1.12590 -0.96108 -0.75883 -0.73387 -0.72736 -0.68670 -0.66079 -0.61496 -0.60975 -0.58501 -0.54430 -0.53486 -0.53185 -0.52452 -0.49585 -0.46217 -0.44239 -0.43374 -0.42414 -0.41022 -0.40419 -0.40178 -0.38213 -0.37775 -0.37360 -0.37084 -0.36845 -0.36486 -0.35984 -0.35749 -0.34813 -0.33263 -0.32535 -0.30997 -0.29881 -0.29440 -0.28958 -0.26524 -0.22696 -0.21495 -0.20978</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="123">-0.10195 -0.05535 -0.03082 -0.00548 0.00511 0.02590 0.03029 0.03621 0.06980 0.08103 0.09721 0.10306 0.11165 0.11516 0.12176 0.12998 0.13315 0.14814 0.15181 0.15790 0.16408 0.17209 0.17388 0.18490 0.19022 0.20380 0.21308 0.23625 0.24872 0.25625 0.26146 0.26619 0.27279 0.27987 0.28080 0.28882 0.29025 0.29898 0.30442 0.31243 0.33120 0.34604 0.34907 0.37848 0.39841 0.42031 0.43235 0.44103 0.44743 0.48903 0.50455 0.53431 0.54721 0.57645 0.59484 0.61639 0.64447 0.66847 0.68382 0.69323 0.72238 0.74156 0.75514 0.78693 0.79544 0.80994 0.84265 0.85459 0.87417 0.91457 0.91948 0.94180 0.95191 0.95967 0.97459 0.99513 1.00637 1.04061 1.04424 1.05988 1.06909 1.08054 1.09800 1.10253 1.11071 1.12267 1.12597 1.14442 1.16394 1.18782 1.19445 1.28565 1.32860 1.58943 1.77909 1.82717 2.10060 4.63980 4.67564 4.73615 5.12375 5.13456 5.15239 5.16851 5.21848 5.24418 6.26963 7.28475 7.37201 22.22140 22.48841 22.49572 22.50490 22.59739 22.60749 22.64567 41.44982 52.88793 52.90479 53.01908 166.64267 191.47651 191.60203</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">S S P F F F O C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">0.036575 -0.216582 0.423051 -0.173711 -0.171905 -0.142091 -0.418943 -0.635558 -0.657039 -0.288937 -0.617575 -0.346965 -0.671073 0.445240 0.294697 0.274478 0.272209 0.287191 0.211283 0.222787 0.235702 0.220937 0.256105 0.230562 0.277395 0.208463 0.221756 0.221949</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">S S P F F F O C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.036575 -0.216582 0.423051 -0.173711 -0.171905 -0.142091 -0.418943 -0.066383 -0.097639 0.145133 0.095169 0.160992 -0.018906 0.445240</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">1.07504288e-01 7.78375688e-01 8.77500990e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.78686183e+02 1.11092526e+01 1.49254228e+02 9.87440103e+00 -8.72175661e+00 1.15779080e+02</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">-10.1564 -5.5577 -0.0026 -0.0024 0.0014 10.0952 14.0750 35.8250 42.2968</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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               <property>
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