<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000192603</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-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="2.17018"
                        y3="0.50753"
                        z3="-1.90306"/>
                  <atom elementType="P"
                        id="a2"
                        x3="1.57743"
                        y3="0.38899"
                        z3="-0.07785"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.32556"
                        y3="0.57611"
                        z3="0.77377"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.64545"
                        y3="0.33064"
                        z3="2.32414"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.19514"
                        y3="0.50064"
                        z3="-0.00672"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.93268"
                        y3="-1.20089"
                        z3="0.81221"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.12865"
                        y3="1.74344"
                        z3="1.06589"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.07512"
                        y3="0.65579"
                        z3="-1.12774"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.98075"
                        y3="0.45175"
                        z3="1.17511"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.33868"
                        y3="0.6980"
                        z3="-0.63595"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.0124"
                        y3="-1.33932"
                        z3="0.9683"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.44187"
                        y3="-1.23519"
                        z3="1.79896"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.58086"
                        y3="-2.07217"
                        z3="0.23781"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.90236"
                        y3="2.73832"
                        z3="0.65133"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.63465"
                        y3="1.67434"
                        z3="2.04909"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.2152"
                        y3="1.70912"
                        z3="1.23194"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.71097"
                        y3="0.71875"
                        z3="-2.14683"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.3235"
                        y3="0.79837"
                        z3="-1.03638"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
               </bondArray>
               <formula concise="C 5 H 8 N 1 O 2 P 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">169.09776099999993</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/C5H8NO2PS/c1-9(2,10)6-3-4-8-5(6)7/h3-4H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,10,9,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.1,9.4,10.1/rA:18S1P4OO1NCCC3C3C3HHHHHHHH/rB:s1;;;s2;s2;s2;s5;s3s4s5;s3s8;s6;s6;s6;s7;s7;s7;s8;s10;/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-5329.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=000192603.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000192603</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">32 31 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">0 1 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 2 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">2 5 6 7 9 10 9 8 9 11 12 13 14 15 16 10 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.9227 1.7775 1.8564 1.8565 1.4089 1.415 1.2031 1.4336 1.42 1.0997 1.1026 1.1013 1.1013 1.1025 1.0997 1.3566 1.084 1.0678</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 1 5 5 6 9 2 2 8 2 2 2 11 11 12 2 2 2 14 14 15 5 5 10 3 3 4 3 3 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">2 2 2 2 2 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">5 6 7 6 7 7 10 8 9 9 11 12 13 12 13 13 14 15 16 15 16 16 10 17 17 4 5 5 8 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">109.9711 116.677 116.636 103.0294 103.0385 105.8212 107.4725 125.9895 125.6523 108.3582 111.3312 111.7487 111.4912 107.8252 106.7445 107.4543 111.4792 111.7557 111.3227 107.4725 106.7415 107.8244 106.9557 122.3589 130.6854 123.1599 106.7357 130.1045 110.4779 112.9694 136.5527</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 6 6 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 10 10 9 9 2 2 9 9 2 2 8 8 5 5 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 10 10 8 8 8 8 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="40">8 9 8 9 8 9 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 4 5 8 18 10 17 10 17 3 4 3 4 3 18 3 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="40">0.0172 -179.9426 -125.0405 54.9996 125.0317 -54.9281 67.1286 -172.2341 -51.96 -172.3005 -51.6632 68.6109 -64.4665 56.1708 176.4449 51.8469 172.1406 -67.2243 -68.7074 51.5863 172.2214 -176.5348 -56.2411 64.394 -179.9967 -0.0018 -0.0017 -179.9913 -179.9712 0.0449 -0.0056 -179.9895 179.9703 -0.0353 0.0045 179.9989 0.0045 179.9905 179.9866 -0.0274</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">99</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">108</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">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 3570 NPrTT= 17252 LenC2= 3359 LenP2D= 11155.</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= 132 RedAO= T EigKep= 4.07D-03 NBF= 132</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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 5 out of a maximum of 99</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="48">0.00411 0.00418 0.01064 0.01227 0.01408 0.01473 0.01892 0.02025 0.02418 0.04943 0.05561 0.05906 0.06025 0.06040 0.06688 0.08299 0.13900 0.15142 0.16000 0.16000 0.16000 0.16064 0.16108 0.16143 0.16616 0.16839 0.22092 0.22138 0.23256 0.24288 0.25073 0.25857 0.26908 0.28409 0.33400 0.33442 0.33540 0.33607 0.33716 0.33844 0.35508 0.37830 0.38693 0.41510 0.43722 0.44499 0.52282 0.96814</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.11668859D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00145766 0.00000217 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000158 0.00000076 0.00000076</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="89">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="89">3.93120 3.45135 3.52674 3.52710 2.71221 2.69664 2.35970 2.67934 2.66019 2.08224 2.08286 2.07920 2.07942 2.08307 2.08216 2.57837 2.05393 2.04868 1.92996 2.02973 2.03247 1.77853 1.77639 1.88326 1.87267 2.19027 2.16825 1.92467 1.89651 1.90632 1.88996 1.93135 1.90806 1.93085 1.89138 1.90438 1.89738 1.93070 1.90806 1.93119 1.86795 2.11697 2.29827 2.17994 1.84238 2.26087 1.91711 2.03395 2.33213 -0.00971 3.13197 -2.17817 0.96351 2.16072 -0.98078 1.15196 -3.02277 -0.91886 -3.03125 -0.92279 1.18111 -1.16900 0.93945 3.04335 0.92170 3.02513 -1.15042 -1.17824 0.92519 3.03282 -3.04197 -0.93854 1.16908 3.14009 -0.00152 -0.00007 -3.14126 3.13901 -0.00293 -0.00265 3.13859 -3.13910 0.00247 0.00257 -3.13905 0.00163 -3.14045 -3.13956 0.00154</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="89">0.00007 -0.00042 -0.00030 -0.00030 0.00025 -0.00008 -0.00061 0.00018 0.00022 0.00001 0.00000 0.00010 0.00010 -0.00001 0.00001 -0.00006 -0.00002 0.00012 0.00004 -0.00008 -0.00009 0.00000 0.00002 0.00013 0.00010 0.00006 0.00000 -0.00007 0.00000 0.00010 0.00000 -0.00005 -0.00001 -0.00004 -0.00002 0.00008 0.00002 -0.00003 -0.00001 -0.00004 0.00009 -0.00013 0.00004 0.00005 -0.00012 0.00007 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00009 0.00007 -0.00006 -0.00008 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00004 0.00005 0.00005 0.00002 0.00002 0.00004 0.00000 0.00000 0.00002 -0.00004 -0.00004 -0.00003 -0.00003 0.00000 0.00003 0.00002 0.00004 0.00000 0.00006 0.00002 -0.00002 0.00001 -0.00003 0.00000 -0.00005 -0.00003 -0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="89">0.00114 -0.00035 -0.00010 -0.00010 0.00005 -0.00013 -0.00017 0.00020 -0.00036 -0.00004 0.00002 0.00001 0.00001 0.00002 -0.00004 0.00000 -0.00004 -0.00012 -0.00056 -0.00016 -0.00015 0.00019 0.00010 0.00063 -0.00021 0.00025 -0.00033 0.00007 0.00032 0.00029 -0.00024 -0.00001 -0.00014 -0.00020 -0.00025 0.00028 0.00036 -0.00021 -0.00014 -0.00003 -0.00027 0.00009 0.00018 -0.00030 0.00014 0.00016 0.00026 -0.00037 0.00011 0.00001 0.00008 0.00037 0.00045 -0.00039 -0.00032 -0.00008 0.00026 0.00004 -0.00072 -0.00038 -0.00060 -0.00034 0.00001 -0.00021 0.00003 -0.00021 0.00013 0.00073 0.00049 0.00083 0.00028 0.00004 0.00038 0.00008 0.00001 -0.00013 -0.00008 -0.00013 0.00005 -0.00020 -0.00001 0.00005 -0.00003 0.00012 0.00004 0.00020 0.00014 -0.00001 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="89">-0.00004 -0.00170 -0.00144 -0.00144 0.00060 -0.00027 -0.00071 0.00054 0.00059 0.00001 -0.00001 0.00030 0.00031 -0.00003 0.00001 -0.00019 -0.00006 0.00029 0.00021 -0.00099 -0.00094 0.00053 0.00075 0.00085 0.00047 0.00025 -0.00002 -0.00023 0.00008 0.00078 0.00005 -0.00032 -0.00025 -0.00032 -0.00007 0.00067 0.00020 -0.00031 -0.00025 -0.00023 0.00037 -0.00074 0.00037 0.00013 -0.00039 0.00026 -0.00020 -0.00013 0.00033 0.00074 -0.00040 0.00148 0.00035 0.00018 -0.00096 -0.00035 -0.00022 -0.00012 -0.00025 -0.00012 -0.00002 0.00106 0.00118 0.00128 0.00034 0.00032 0.00056 0.00006 0.00004 0.00028 -0.00109 -0.00111 -0.00087 -0.00175 0.00046 0.00181 0.00062 0.00266 0.00038 0.00366 0.00138 -0.00152 0.00083 -0.00251 -0.00016 -0.00331 -0.00184 -0.00071 0.00076</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="89">0.00110 -0.00205 -0.00155 -0.00154 0.00065 -0.00041 -0.00087 0.00074 0.00023 -0.00003 0.00000 0.00031 0.00032 -0.00001 -0.00003 -0.00019 -0.00009 0.00017 -0.00035 -0.00115 -0.00109 0.00072 0.00085 0.00148 0.00025 0.00051 -0.00035 -0.00016 0.00040 0.00107 -0.00019 -0.00034 -0.00039 -0.00052 -0.00031 0.00095 0.00055 -0.00052 -0.00038 -0.00026 0.00010 -0.00065 0.00055 -0.00017 -0.00025 0.00042 0.00006 -0.00049 0.00043 0.00075 -0.00031 0.00186 0.00079 -0.00021 -0.00127 -0.00043 0.00004 -0.00008 -0.00097 -0.00050 -0.00062 0.00072 0.00119 0.00107 0.00037 0.00011 0.00070 0.00079 0.00052 0.00111 -0.00081 -0.00108 -0.00049 -0.00167 0.00047 0.00168 0.00054 0.00252 0.00043 0.00346 0.00137 -0.00147 0.00081 -0.00239 -0.00012 -0.00311 -0.00171 -0.00072 0.00069</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="89">3.93230 3.44930 3.52519 3.52557 2.71286 2.69623 2.35882 2.68007 2.66042 2.08221 2.08286 2.07951 2.07974 2.08306 2.08213 2.57817 2.05384 2.04885 1.92961 2.02858 2.03138 1.77925 1.77724 1.88474 1.87292 2.19078 2.16790 1.92451 1.89690 1.90739 1.88977 1.93101 1.90766 1.93033 1.89106 1.90533 1.89793 1.93018 1.90768 1.93093 1.86805 2.11632 2.29882 2.17977 1.84213 2.26129 1.91717 2.03346 2.33256 -0.00896 3.13166 -2.17632 0.96430 2.16051 -0.98206 1.15153 -3.02273 -0.91894 -3.03222 -0.92330 1.18049 -1.16828 0.94064 3.04443 0.92207 3.02524 -1.14973 -1.17745 0.92571 3.03393 -3.04279 -0.93962 1.16860 3.13842 -0.00105 0.00161 -3.14072 3.14154 -0.00250 0.00081 3.13996 -3.14057 0.00328 0.00018 -3.13917 -0.00148 3.14103 -3.14028 0.00223</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">0.000609 0.000111 0.006277 0.001458</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">-2.676632e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 2 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">2 5 6 7 9 10 9 8 9 11 12 13 14 15 16 10 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">2.0803 1.8264 1.8663 1.8665 1.4352 1.427 1.2487 1.4178 1.4077 1.1019 1.1022 1.1003 1.1004 1.1023 1.1018 1.3644 1.0869 1.0841</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =    0.0001|-DE/DX =   -0.0004|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0006|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 1 5 5 6 9 2 2 8 2 2 2 11 11 12 2 2 2 14 14 15 5 5 10 3 3 4 3 3 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">2 2 2 2 2 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">5 6 7 6 7 7 10 8 9 9 11 12 13 12 13 13 14 15 16 15 16 16 10 17 17 4 5 5 8 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">110.5786 116.295 116.4517 101.9021 101.7799 107.9029 107.2961 125.493 124.2313 110.2756 108.6619 109.2239 108.2867 110.658 109.3236 110.6295 108.368 109.1129 108.7117 110.6212 109.3239 110.649 107.0256 121.2933 131.681 124.9013 105.5603 129.5383 109.842 116.5369 133.6211</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 6 6 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 10 10 9 9 2 2 9 9 2 2 8 8 5 5 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 10 10 8 8 8 8 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="39">8 9 8 9 8 9 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 4 5 8 18 10 17 10 17 3 4 3 4 3 18 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="39">-0.5561 179.4488 -124.8 55.2049 123.8002 -56.1948 66.0026 -173.1917 -52.6471 -173.6779 -52.8722 67.6724 -66.9789 53.8267 174.3714 52.8096 173.3274 -65.9145 -67.5082 53.0096 173.7677 -174.2923 -53.7746 66.9836 179.9141 -0.0872 -0.0039 -179.9812 179.8523 -0.1679 -0.1521 179.8277 -179.8572 0.1414 0.1471 -179.8543 0.0933 180.0653 -179.8836</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</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="2.170178"
                                 y3="0.507534"
                                 z3="-1.903055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="1.577433"
                                 y3="0.388985"
                                 z3="-0.077853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.325555"
                                 y3="0.576108"
                                 z3="0.773769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.645449"
                                 y3="0.330637"
                                 z3="2.324138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.195144"
                                 y3="0.500644"
                                 z3="-0.006724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.932684"
                                 y3="-1.20089"
                                 z3="0.812208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.128648"
                                 y3="1.743437"
                                 z3="1.065887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.075118"
                                 y3="0.655789"
                                 z3="-1.127745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.980753"
                                 y3="0.451751"
                                 z3="1.175111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.338685"
                                 y3="0.698004"
                                 z3="-0.635948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.012396"
                                 y3="-1.339322"
                                 z3="0.968296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.441868"
                                 y3="-1.235189"
                                 z3="1.798959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.580857"
                                 y3="-2.072168"
                                 z3="0.237808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.902357"
                                 y3="2.738316"
                                 z3="0.651328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.634646"
                                 y3="1.674337"
                                 z3="2.049088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.215201"
                                 y3="1.709115"
                                 z3="1.231942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.71097"
                                 y3="0.718747"
                                 z3="-2.146828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.323495"
                                 y3="0.798367"
                                 z3="-1.036381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 8 N 1 O 2 P 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">169.09776099999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H8NO2PS/c1-9(2,10)6-3-4-8-5(6)7/h3-4H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,10,9,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.1,9.4,10.1/rA:18S1P4OO1NCCC3C3C3HHHHHHHH/rB:s1;;;s2;s2;s2;s5;s3s4s5;s3s8;s6;s6;s6;s7;s7;s7;s8;s10;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5758812 0.7913530 0.6221173</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="132">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="132">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="132">0.74107 1.22732 0.97752 1.00979 1.06246 0.96476 1.80193 1.80625 1.78901 0.21084 0.21030 0.21267 0.73714 0.79055 0.58491 0.80313 0.91467 0.38225 0.74222 1.22734 0.95356 1.02704 0.98964 0.55512 1.82613 1.83311 1.83527 0.16725 0.16432 0.16112 0.51115 0.61013 0.67292 0.36262 0.43707 0.30380 1.13243 0.85922 0.96249 0.88235 1.11382 1.24016 1.06476 0.28840 0.45778 0.21209 1.13243 0.85924 0.97146 0.83201 1.26391 1.07677 1.07837 0.41330 0.37847 0.21573 1.15928 0.83104 0.81463 0.80921 0.96760 1.15258 0.94989 0.25337 0.47759 0.14126 1.17416 0.81437 0.71393 0.80613 0.94496 0.87513 0.93559 0.22236 0.16653 0.19196 1.17416 0.81437 0.71393 0.80615 0.93979 0.89612 0.91976 0.21728 0.18690 0.17670 1.17437 0.81436 0.76519 0.40244 0.85467 0.83859 0.90533 -0.00637 0.23481 0.12502 1.17441 0.81433 0.79599 0.10209 0.80241 0.82249 0.88726 0.12199 0.14045 0.05555 1.17440 0.81424 0.77331 0.44148 0.99190 0.86957 0.71139 0.12758 0.23740 0.01268 0.50136 0.22795 0.49832 0.21206 0.50035 0.21961 0.50035 0.21962 0.49837 0.21195 0.50136 0.22798 0.50220 0.18863 0.51476 0.20753</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.8196 -0.0265 -0.3512</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.8921</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-71.6772 -70.9301 -84.6892</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.9609 16.3007 -0.0777</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.0883 4.8354 -8.9237 -0.9609 16.3007 -0.0777</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-113.6147 -100.1799 -19.9426 -28.2528 -31.7165 8.6572 -38.9223 -35.7392 6.8213 8.8901</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1429.4014 -385.1429 -835.1371 -37.0419 210.5450 -11.3678 25.2709 144.6630 4.7331 -307.4714 -402.3124 -200.8726 4.9239 45.4567 -10.0287</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="2.273396"
                                 y3="0.49984"
                                 z3="-2.019855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="1.605511"
                                 y3="0.382894"
                                 z3="-0.053155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.340053"
                                 y3="0.568631"
                                 z3="0.794452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.584496"
                                 y3="0.309438"
                                 z3="2.382167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.215857"
                                 y3="0.500043"
                                 z3="0.014319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.92058"
                                 y3="-1.229358"
                                 z3="0.83247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.119023"
                                 y3="1.771634"
                                 z3="1.083239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.072398"
                                 y3="0.661101"
                                 z3="-1.104019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.969681"
                                 y3="0.441792"
                                 z3="1.201758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.349896"
                                 y3="0.700238"
                                 z3="-0.626431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.007987"
                                 y3="-1.356706"
                                 z3="0.956771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.41685"
                                 y3="-1.209477"
                                 z3="1.812628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.526913"
                                 y3="-2.047389"
                                 z3="0.210828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.841762"
                                 y3="2.726279"
                                 z3="0.611414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.606046"
                                 y3="1.653855"
                                 z3="2.051781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.212249"
                                 y3="1.734242"
                                 z3="1.21549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.675782"
                                 y3="0.7300"
                                 z3="-2.113617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.321057"
                                 y3="0.807145"
                                 z3="-1.09624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 8 N 1 O 2 P 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">169.09776099999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H8NO2PS/c1-9(2,10)6-3-4-8-5(6)7/h3-4H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,10,9,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.1,9.4,10.1/rA:18S1P4OO1NCCC3C3C3HHHHHHHH/rB:s1;;;s2;s2;s2;s5;s3s4s5;s3s8;s6;s6;s6;s7;s7;s7;s8;s10;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 2.080301 0.000000 5.404532 4.039854 0.000000 5.251818 3.276022 2.381176 0.000000 3.214691 1.826378 2.263962 2.403940 0.000000 3.354156 1.866268 4.624630 3.323380 2.867849 0.000000 3.357153 1.866463 4.627523 3.336802 2.865519 3.017982 0.000000 3.472621 2.890141 2.284665 3.537684 1.417844 4.035064 4.025239 0.000000 4.571620 2.865291 1.435238 1.248699 1.407713 3.358976 3.364910 2.318460 0.000000 4.832869 4.009314 1.426999 3.510132 2.237133 4.908024 4.903274 1.364413 2.305226 0.000000 3.584228 2.452162 5.686370 4.208767 3.837825 1.101872 3.254652 4.996793 4.372237 5.953525 0.000000 4.282915 2.460160 4.279331 2.576210 2.970203 1.102202 3.148345 4.266410 2.965701 4.876925 1.812701 0.000000 3.467212 2.445842 4.705062 3.837628 3.092777 1.100267 3.961898 3.977582 3.662096 4.824946 1.796400 1.811070 0.000000 3.473746 2.447227 4.709196 3.855310 3.089732 3.962593 1.100382 3.962322 3.670367 4.817375 4.260295 4.136863 4.800782 0.000000 4.284311 2.458882 4.281389 2.591349 2.966794 3.146199 1.102312 4.256607 2.970859 4.871518 3.496851 2.879524 4.134559 1.811164 0.000000 3.587847 2.453000 5.688935 4.219771 3.836400 3.255463 1.101831 4.988983 4.377117 5.949730 3.108475 3.499358 4.260333 1.796463 1.812659 0.000000 2.959631 3.093588 3.354505 4.516334 2.189183 4.388577 4.372165 1.086894 3.340831 2.239479 5.229893 4.853461 4.238962 4.212950 4.838470 5.216152 0.000000 5.678504 5.053621 2.143356 4.453739 3.312087 5.944916 5.939262 2.253410 3.308058 1.084114 6.996706 5.914055 5.775777 5.766615 5.907902 6.991973 2.835222 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5190065 0.7622417 0.5980176</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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18.</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 3570 NPrTT= 17252 LenC2= 3345 LenP2D= 11112.</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= 132 RedAO= T EigKep= 4.16D-03 NBF= 132</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18.</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">-1138.85195405574</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1138.77885915976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.073094895979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.03228687937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.253427719606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.02368568139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.008601197978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.12675318275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103067501364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.16360035281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036847170059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.16423462908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000634276273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.16457688489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000342255808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.16459405520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017170303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.16459440554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000350349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.16464050882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046103276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.16464062885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.16464053035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000098496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.16464075914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000228790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.16464076733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.16464076788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.16464076790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.16464076793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.16464076792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1139.16464077</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.135877894197e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.168710675913e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.155037257980e+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=39779725.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72442 IEndB=       72442 NGot=   402653184 MDV=   364049712</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   364049712 LenY=   364031847</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=   8778 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">3.22456276e-01 -1.04342735e-02 -1.38164223e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="18">16 15 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027448786 0.004566971 -0.075857411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006492013 -0.005400250 0.068410815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008398829 0.000788502 -0.002726458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024433962 -0.007113381 0.064091014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026988513 0.001961020 -0.002114328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000989280 -0.012351549 0.007985071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000593864 0.010791727 0.009909941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007762179 -0.000707686 0.002180203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005737879 0.004507585 -0.048193163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001600757 -0.000220034 0.003821551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003251389 0.004683715 -0.002044971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001795449 0.004627250 0.000059677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002224309 0.003317326 -0.004810906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002551774 -0.002037594 -0.005228410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002445993 -0.004354216 -0.000663441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002610701 -0.004661867 -0.002872516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002021420 0.000064625 -0.000893363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008897505 0.001537854 -0.011053307</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.075857411</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019317342</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">-1139.18232955880</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.18234616420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016605403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.18234082108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005343124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.18234934287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008521794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.18234978847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000445593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.18234983312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.18234983570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.18234983689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.18234983697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.18234983697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1139.18234984</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.135273232941e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.141349710734e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.141728578390e+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=39779725.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72442 IEndB=       72442 NGot=   402653184 MDV=   364049712</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   364049712 LenY=   364031847</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=   8778 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="132">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="132">O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="132">-88.057261 -76.473829 -18.840291 -18.769333 -14.076939 -10.064802 -9.976807 -9.966774 -9.931730 -9.931553 -7.657855 -6.447508 -5.684702 -5.671104 -5.669208 -4.665504 -4.662844 -4.661390 -1.048897 -0.965149 -0.889357 -0.752252 -0.706980 -0.671065 -0.647954 -0.600937 -0.582757 -0.522364 -0.481128 -0.447776 -0.441969 -0.432200 -0.416180 -0.409474 -0.395655 -0.389098 -0.382164 -0.365857 -0.350498 -0.329918 -0.324274 -0.311635 -0.255126 -0.217054 -0.211377 -0.204664 -0.052377 -0.041588 -0.034715 -0.030371 0.016653 0.031508 0.042454 0.081119 0.099880 0.105391 0.116744 0.123407 0.124193 0.138647 0.144184 0.167934 0.169892 0.195361 0.221594 0.225029 0.236300 0.243769 0.266195 0.269782 0.276402 0.290704 0.304433 0.320024 0.333987 0.336594 0.360877 0.375838 0.383425 0.409162 0.450438 0.485863 0.503983 0.517455 0.560667 0.562312 0.575716 0.589092 0.616574 0.646790 0.679276 0.693851 0.701265 0.721527 0.785127 0.799566 0.825610 0.847375 0.889350 0.895615 0.914527 0.973183 1.019985 1.030461 1.042376 1.086292 1.090226 1.106186 1.108875 1.153490 1.240523 1.346667 1.609491 1.699334 4.649527 4.688770 4.717010 5.134918 5.149207 5.219321 6.304717 7.287259 22.319102 22.361821 22.530244 22.550774 22.600025 31.420609 41.456706 41.536222 166.690249 191.481174</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="132">121.096393 106.132205 29.115910 29.117507 22.045893 15.958701 15.956658 15.956533 15.954349 15.954366 18.392955 15.603243 17.448097 17.468699 17.471267 14.668371 14.668324 14.673181 2.329219 2.715230 2.197899 1.741275 1.928735 1.375866 1.926579 1.797532 1.971259 1.938340 1.557887 1.357731 1.450012 1.311724 1.206824 1.190702 1.037884 2.147960 1.687461 1.341442 2.314343 1.997689 1.815089 1.841864 2.418820 1.750110 1.869624 1.734869 2.828545 2.143534 2.162209 1.838992 1.905698 1.875414 2.034535 1.287196 1.764032 2.126366 1.012241 1.470025 1.135145 1.061063 1.144524 1.274325 1.845053 1.193189 1.804437 1.343907 1.690056 1.411468 2.305592 1.399076 1.376097 1.861668 1.139657 1.460810 1.593885 1.574688 1.686355 3.079946 1.299088 2.308631 2.792336 3.083002 2.799074 2.554329 2.662317 2.765254 2.598324 2.668587 2.362729 2.651713 2.693090 2.647415 2.670665 2.438784 2.653422 2.784363 2.802555 2.635458 2.990127 2.888146 2.941576 3.079012 2.592813 2.580734 2.911262 2.633526 2.577185 2.610845 2.777226 2.711769 3.321712 3.485386 5.074777 5.311319 11.850539 11.498200 11.494042 13.832384 13.845777 13.685886 25.480428 29.546826 57.391850 57.398171 57.396567 57.393119 57.399279 80.075408 105.848800 105.842390 431.509219 494.973023</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.135273232941D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT407.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-18T21:55:11.000+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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">S P O O N C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.226576 0.620207 -0.213493 -0.221690 -0.556451 -0.845122 -0.845158 -0.108404 0.283028 -0.153957 0.270695 0.289617 0.280041 0.280032 0.289682 0.270661 0.309170 0.277717</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="41">-10.06480 -9.97681 -9.96677 -9.93173 -9.93155 -7.65785 -6.44751 -5.68470 -5.67110 -5.66921 -4.66550 -4.66284 -4.66139 -1.04890 -0.96515 -0.88936 -0.75225 -0.70698 -0.67106 -0.64795 -0.60094 -0.58276 -0.52236 -0.48113 -0.44778 -0.44197 -0.43220 -0.41618 -0.40947 -0.39565 -0.38910 -0.38216 -0.36586 -0.35050 -0.32992 -0.32427 -0.31164 -0.25513 -0.21705 -0.21138 -0.20466</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="86">-0.05238 -0.04159 -0.03471 -0.03037 0.01665 0.03151 0.04245 0.08112 0.09988 0.10539 0.11674 0.12341 0.12419 0.13865 0.14418 0.16793 0.16989 0.19536 0.22159 0.22503 0.23630 0.24377 0.26619 0.26978 0.27640 0.29070 0.30443 0.32002 0.33399 0.33659 0.36088 0.37584 0.38342 0.40916 0.45044 0.48586 0.50398 0.51746 0.56067 0.56231 0.57572 0.58909 0.61657 0.64679 0.67928 0.69385 0.70126 0.72153 0.78513 0.79957 0.82561 0.84738 0.88935 0.89561 0.91453 0.97318 1.01998 1.03046 1.04238 1.08629 1.09023 1.10619 1.10888 1.15349 1.24052 1.34667 1.60949 1.69933 4.64953 4.68877 4.71701 5.13492 5.14921 5.21932 6.30472 7.28726 22.31910 22.36182 22.53024 22.55077 22.60002 31.42061 41.45671 41.53622 166.69025 191.48117</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="132">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="132">-88.05726 -76.47383 -18.84029 -18.76933 -14.07694 -10.06480 -9.97681 -9.96677 -9.93173 -9.93155 -7.65785 -6.44751 -5.68470 -5.67110 -5.66921 -4.66550 -4.66284 -4.66139 -1.04890 -0.96515 -0.88936 -0.75225 -0.70698 -0.67106 -0.64795 -0.60094 -0.58276 -0.52236 -0.48113 -0.44778 -0.44197 -0.43220 -0.41618 -0.40947 -0.39565 -0.38910 -0.38216 -0.36586 -0.35050 -0.32992 -0.32427 -0.31164 -0.25513 -0.21705 -0.21138 -0.20466 -0.05238 -0.04159 -0.03471 -0.03037 0.01665 0.03151 0.04245 0.08112 0.09988 0.10539 0.11674 0.12341 0.12419 0.13865 0.14418 0.16793 0.16989 0.19536 0.22159 0.22503 0.23630 0.24377 0.26619 0.26978 0.27640 0.29070 0.30443 0.32002 0.33399 0.33659 0.36088 0.37584 0.38342 0.40916 0.45044 0.48586 0.50398 0.51746 0.56067 0.56231 0.57572 0.58909 0.61657 0.64679 0.67928 0.69385 0.70126 0.72153 0.78513 0.79957 0.82561 0.84738 0.88935 0.89561 0.91453 0.97318 1.01998 1.03046 1.04238 1.08629 1.09023 1.10619 1.10888 1.15349 1.24052 1.34667 1.60949 1.69933 4.64953 4.68877 4.71701 5.13492 5.14921 5.21932 6.30472 7.28726 22.31910 22.36182 22.53024 22.55077 22.60002 31.42061 41.45671 41.53622 166.69025 191.48117</array>
                        <matrix cols="132"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="132">0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11462 0.00000 0.00154 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00009 0.00005 0.00128 0.00828 0.00367 -0.00006 0.02193 0.00720 0.01430 -0.00987 -0.00848 0.00004 -0.00246 0.00440 0.00758 -0.00001 0.00001 -0.00286 0.00162 -0.00001 -0.00397 0.01189 -0.00003 -0.00006 0.00047 0.00023 0.00001 0.00000 -0.00687 -0.00003 -0.00418 -0.00005 0.00335 0.00006 -0.00257 0.00163 -0.00103 0.00531 0.00009 -0.00113 -0.00006 0.00005 0.00021 0.00017 -0.00273 0.00423 -0.00140 -0.00005 0.00179 -0.00003 -0.00141 -0.00168 0.00004 -0.00141 -0.00004 0.00375 0.00008 0.00399 0.00106 -0.00151 0.00003 0.00459 -0.01359 -0.01377 0.00418 -0.00008 0.00196 0.00501 -0.00554 -0.00006 0.00003 0.01215 0.01406 0.00586 -0.00022 0.00285 -0.00002 0.00346 -0.00246 -0.00038 0.00014 0.00257 0.00745 -0.00328 -0.00079 -0.00004 -0.00016 0.00281 0.00008 0.00048 0.00342 -0.00109 -0.00140 -0.00158 0.00021 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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="132">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="132">0.74112 1.22725 0.97858 1.00959 1.07035 0.94182 1.80121 1.80687 1.78531 0.21167 0.21091 0.21394 0.71718 0.78923 0.51999 0.84289 0.97012 0.41073 0.74227 1.22727 0.95475 1.02663 0.98186 0.61209 1.82462 1.83283 1.83345 0.16803 0.16462 0.16259 0.48332 0.60088 0.62728 0.35379 0.39548 0.40209 1.13247 0.85920 0.96380 0.89350 1.10545 1.23659 1.05588 0.30001 0.45970 0.21774 1.13252 0.85917 0.97394 0.85757 1.24548 1.08424 1.05224 0.42330 0.39792 0.23870 1.15931 0.83103 0.81937 0.79342 0.96369 1.14216 0.95480 0.27174 0.46962 0.11327 1.17418 0.81437 0.71673 0.80970 0.94838 0.86158 0.93623 0.21949 0.16009 0.18888 1.17418 0.81437 0.71671 0.80948 0.94296 0.88624 0.91674 0.21468 0.17964 0.17419 1.17437 0.81436 0.76681 0.40825 0.86081 0.83480 0.90373 -0.00501 0.23305 0.12578 1.17449 0.81435 0.79576 0.12717 0.78444 0.81556 0.87446 0.12464 0.15002 0.04584 1.17442 0.81428 0.77077 0.45351 0.98061 0.86798 0.70895 0.12180 0.24002 0.00871 0.50039 0.22994 0.49708 0.20902 0.50027 0.21739 0.50024 0.21757 0.49719 0.20964 0.50042 0.22985 0.50068 0.18874 0.50691 0.22068</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">S P O O N C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.248792 0.606152 -0.224339 -0.265074 -0.518395 -0.829646 -0.829187 -0.116959 0.293279 -0.141034 0.269675 0.293899 0.282336 0.282193 0.293169 0.269730 0.310579 0.272415</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">3.19699047e-01 4.96217961e-03 -1.08978611e-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">0.8126 0.0126 -0.2770</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.8586</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.2391 -71.2996 -85.9486</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.0473 17.3360 -0.0556</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.2566 5.1962 -9.4528 -1.0473 17.3360 -0.0556</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-120.0258 -99.5670 -20.1785 -30.7773 -31.6525 10.3765 -41.5601 -35.6787 6.7944 9.2031</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1478.2869 -390.6585 -892.9597 -40.6084 238.7374 -14.0285 26.5579 163.5525 5.7739 -317.8478 -417.9565 -212.3406 5.1563 52.0636 -11.5144</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">-1139.1823498</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.745E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.427E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.1647062,3.863225,-7.0279312,-0.7786458,12.8889166,-0.041372</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C5H8N1O2P1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.319699 0.0049622 -0.1089786</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="2.27339619"
                        y3="0.49984024"
                        z3="-2.01985457">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000078420 -0.000002183 -0.000052250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000456838 0.000011099 0.000573178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000175489 0.000001423 -0.000246122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000183756 0.000079808 -0.000568047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000711789 0.000069152 -0.000193703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000019113 0.000370745 -0.000212289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000026103 -0.000346657 -0.000240401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000348748 -0.000089419 -0.000057791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000323050 -0.000177753 0.000956837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000132092 0.000082284 0.000085329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000002211 -0.000018337 -0.000002877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000026422 -0.000070227 0.000002440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000037761 -0.000080979 -0.000056384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000018680 0.000083917 -0.000039003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000036370 0.000044722 0.000008262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000013211 0.000006541 0.000004177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000062316 -0.000009738 0.000050233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000119392 0.000045603 -0.000011589</array>
                     </property>
                  </atom>
                  <atom elementType="P"
                        id="a2"
                        x3="1.60551148"
                        y3="0.38289415"
                        z3="-0.0531553"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.34005311"
                        y3="0.56863125"
                        z3="0.79445202"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.58449576"
                        y3="0.30943757"
                        z3="2.38216661"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.21585654"
                        y3="0.50004256"
                        z3="0.01431873"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.92057984"
                        y3="-1.229358"
                        z3="0.83247029"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.11902315"
                        y3="1.77163362"
                        z3="1.08323902"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.07239807"
                        y3="0.66110101"
                        z3="-1.10401922"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.96968068"
                        y3="0.44179212"
                        z3="1.20175847"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.34989603"
                        y3="0.70023849"
                        z3="-0.62643114"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.00798689"
                        y3="-1.35670615"
                        z3="0.95677088"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.41685018"
                        y3="-1.20947667"
                        z3="1.81262835"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.52691281"
                        y3="-2.04738934"
                        z3="0.21082807"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.84176218"
                        y3="2.72627877"
                        z3="0.61141365"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.60604636"
                        y3="1.65385505"
                        z3="2.05178121"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.21224889"
                        y3="1.73424181"
                        z3="1.21549005"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.67578212"
                        y3="0.73000038"
                        z3="-2.1136168"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.32105666"
                        y3="0.80714515"
                        z3="-1.09624032"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">169.09776099999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H8NO2PS/c1-9(2,10)6-3-4-8-5(6)7/h3-4H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,10,9,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.1,9.4,10.1/rA:18S1P4OO1NCCC3C3C3HHHHHHHH/rB:s1;;;s2;s2;s2;s5;s3s4s5;s3s8;s6;s6;s6;s7;s7;s7;s8;s10;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000192603</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-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">48</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C5H8NO2PS)]</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="2.2734"
                        y3="0.49984"
                        z3="-2.01986"/>
                  <atom elementType="P"
                        id="a2"
                        x3="1.60551"
                        y3="0.38289"
                        z3="-0.05316"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.34005"
                        y3="0.56863"
                        z3="0.79445"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.5845"
                        y3="0.30944"
                        z3="2.38217"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.21586"
                        y3="0.50004"
                        z3="0.01432"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.92058"
                        y3="-1.22936"
                        z3="0.83247"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.11902"
                        y3="1.77163"
                        z3="1.08324"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.0724"
                        y3="0.6611"
                        z3="-1.10402"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.96968"
                        y3="0.44179"
                        z3="1.20176"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.3499"
                        y3="0.70024"
                        z3="-0.62643"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.00799"
                        y3="-1.35671"
                        z3="0.95677"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.41685"
                        y3="-1.20948"
                        z3="1.81263"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.52691"
                        y3="-2.04739"
                        z3="0.21083"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.84176"
                        y3="2.72628"
                        z3="0.61141"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.60605"
                        y3="1.65386"
                        z3="2.05178"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.21225"
                        y3="1.73424"
                        z3="1.21549"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.67578"
                        y3="0.7300"
                        z3="-2.11362"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.32106"
                        y3="0.80715"
                        z3="-1.09624"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
               </bondArray>
               <formula concise="C 5 H 8 N 1 O 2 P 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">169.09776099999993</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/C5H8NO2PS/c1-9(2,10)6-3-4-8-5(6)7/h3-4H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,10,9,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.1,9.4,10.1/rA:18S1P4OO1NCCC3C3C3HHHHHHHH/rB:s1;;;s2;s2;s2;s5;s3s4s5;s3s8;s6;s6;s6;s7;s7;s7;s8;s10;/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-5711.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=000192603-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000192603</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">32 31 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">0 1 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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">0.000975 0.000245 0.030097 0.008052</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">-6.657923e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">725.1655407434</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">132</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">296</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">132</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">46</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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="2.273396"
                                 y3="0.49984"
                                 z3="-2.019855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="1.605511"
                                 y3="0.382894"
                                 z3="-0.053155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.340053"
                                 y3="0.568631"
                                 z3="0.794452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.584496"
                                 y3="0.309438"
                                 z3="2.382167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.215857"
                                 y3="0.500043"
                                 z3="0.014319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.92058"
                                 y3="-1.229358"
                                 z3="0.83247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.119023"
                                 y3="1.771634"
                                 z3="1.083239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.072398"
                                 y3="0.661101"
                                 z3="-1.104019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.969681"
                                 y3="0.441792"
                                 z3="1.201758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.349896"
                                 y3="0.700238"
                                 z3="-0.626431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.007987"
                                 y3="-1.356706"
                                 z3="0.956771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.41685"
                                 y3="-1.209477"
                                 z3="1.812628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.526913"
                                 y3="-2.047389"
                                 z3="0.210828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.841762"
                                 y3="2.726279"
                                 z3="0.611414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.606046"
                                 y3="1.653855"
                                 z3="2.051781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.212249"
                                 y3="1.734242"
                                 z3="1.21549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.675782"
                                 y3="0.7300"
                                 z3="-2.113617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.321057"
                                 y3="0.807145"
                                 z3="-1.09624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 8 N 1 O 2 P 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">169.09776099999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H8NO2PS/c1-9(2,10)6-3-4-8-5(6)7/h3-4H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,10,9,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.1,9.4,10.1/rA:18S1P4OO1NCCC3C3C3HHHHHHHH/rB:s1;;;s2;s2;s2;s5;s3s4s5;s3s8;s6;s6;s6;s7;s7;s7;s8;s10;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 2.080302 0.000000 5.404532 4.039853 0.000000 5.251818 3.276022 2.381176 0.000000 3.214692 1.826378 2.263961 2.403940 0.000000 3.354156 1.866268 4.624630 3.323381 2.867850 0.000000 3.357154 1.866463 4.627523 3.336802 2.865519 3.017982 0.000000 3.472621 2.890140 2.284665 3.537684 1.417844 4.035064 4.025239 0.000000 4.571620 2.865290 1.435237 1.248700 1.407713 3.358977 3.364910 2.318460 0.000000 4.832869 4.009314 1.426999 3.510132 2.237132 4.908024 4.903274 1.364413 2.305225 0.000000 3.584228 2.452162 5.686370 4.208767 3.837825 1.101872 3.254652 4.996793 4.372237 5.953525 0.000000 4.282915 2.460159 4.279331 2.576211 2.970203 1.102202 3.148345 4.266409 2.965701 4.876925 1.812701 0.000000 3.467212 2.445841 4.705061 3.837629 3.092778 1.100267 3.961898 3.977582 3.662096 4.824946 1.796400 1.811070 0.000000 3.473747 2.447227 4.709196 3.855310 3.089732 3.962593 1.100382 3.962322 3.670368 4.817375 4.260296 4.136864 4.800782 0.000000 4.284312 2.458881 4.281388 2.591348 2.966794 3.146199 1.102312 4.256606 2.970859 4.871517 3.496850 2.879524 4.134559 1.811163 0.000000 3.587848 2.453000 5.688935 4.219772 3.836401 3.255463 1.101831 4.988983 4.377117 5.949731 3.108475 3.499359 4.260333 1.796463 1.812659 0.000000 2.959631 3.093588 3.354505 4.516335 2.189183 4.388577 4.372165 1.086894 3.340831 2.239479 5.229893 4.853461 4.238962 4.212950 4.838470 5.216152 0.000000 5.678504 5.053621 2.143356 4.453739 3.312087 5.944916 5.939262 2.253410 3.308058 1.084114 6.996707 5.914054 5.775777 5.766616 5.907901 6.991973 2.835223 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C5H8NO2PS</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="-2.403825"
                                 y3="-1.340534"
                                 z3="-0.008851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-1.116778"
                                 y3="0.293801"
                                 z3="0.002073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.887577"
                                 y3="-0.240523"
                                 z3="-0.004781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.761828"
                                 y3="1.857735"
                                 z3="-0.005243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.623706"
                                 y3="-0.259706"
                                 z3="0.001787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.169785"
                                 y3="1.397935"
                                 z3="-1.5016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.169773"
                                 y3="1.383685"
                                 z3="1.516348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.058349"
                                 y3="-1.609279"
                                 z3="0.006319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.731072"
                                 y3="0.609417"
                                 z3="-0.002937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.42261"
                                 y3="-1.589633"
                                 z3="0.001006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.155408"
                                 y3="1.888715"
                                 z3="-1.544081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.364912"
                                 y3="2.147533"
                                 z3="-1.429974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.036685"
                                 y3="0.770442"
                                 z3="-2.395538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.035331"
                                 y3="0.749087"
                                 z3="2.405196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.364802"
                                 y3="2.133783"
                                 z3="1.449518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.155128"
                                 y3="1.874401"
                                 z3="1.564361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.347367"
                                 y3="-2.431349"
                                 z3="0.013141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.181753"
                                 y3="-2.363588"
                                 z3="0.000759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 8 N 1 O 2 P 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">169.09776099999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H8NO2PS/c1-9(2,10)6-3-4-8-5(6)7/h3-4H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,10,9,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.1,9.4,10.1/rA:18S1P4OO1NCCC3C3C3HHHHHHHH/rB:s1;;;s2;s2;s2;s5;s3s4s5;s3s8;s6;s6;s6;s7;s7;s7;s8;s10;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5190064 0.7622417 0.5980176</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= 3570 NPrTT= 17252 LenC2= 3345 LenP2D= 11112.</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= 132 RedAO= T EigKep= 4.16D-03 NBF= 132</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18.</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">-1138.85917280762</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1138.69751381175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.161658995872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.01787979353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.320365981782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1138.99943189442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.018447899105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.14874594617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.149314051750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.17938317007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030637223893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.18174175911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002358589044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.18222981268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000488053574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.18226284633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033033648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.18226506352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002217190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.18232760444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062540918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.18232732182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000282625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.18232776636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000444547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.18232783339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.18232786261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.18232786346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.18232786350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.18232786354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1139.18232786353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-1139.18232786</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.135273385474e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.141350073264e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.141728819183e+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=39779941.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72658 IEndB=       72658 NGot=   402653184 MDV=   364049496</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   364049496 LenY=   364031631</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=   8778 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=    18.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     19 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=111111111111111111</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= 402652868 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=39712808.</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= 8778 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 0 Test12= 6.94D-15 1.75D-09 XBig12= 2.11D+02 7.50D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 54 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 1 Test12= 6.94D-15 1.75D-09 XBig12= 9.31D+01 2.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 2 Test12= 6.94D-15 1.75D-09 XBig12= 5.32D-01 1.19D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 3 Test12= 6.94D-15 1.75D-09 XBig12= 4.84D-04 4.09D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 4 Test12= 6.94D-15 1.75D-09 XBig12= 1.80D-07 5.48D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 6.94D-15 1.75D-09 XBig12= 1.60D-11 4.78D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.94D-15 1.75D-09 XBig12= 2.39D-15 9.42D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 268 with 57 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 101.46 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">118.328 7.680 116.773 0.062 0.037 69.283</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">225.205 45.952 253.135 0.189 0.216 105.045</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">PT469.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-18T21:57:16.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="46">-88.05724 -76.47382 -18.84029 -18.76933 -14.07695 -10.06481 -9.97681 -9.96678 -9.93173 -9.93155 -7.65783 -6.44750 -5.68468 -5.67108 -5.66918 -4.66550 -4.66284 -4.66138 -1.04890 -0.96515 -0.88936 -0.75225 -0.70698 -0.67107 -0.64795 -0.60094 -0.58276 -0.52237 -0.48113 -0.44778 -0.44197 -0.43220 -0.41618 -0.40947 -0.39565 -0.38910 -0.38217 -0.36586 -0.35050 -0.32991 -0.32427 -0.31164 -0.25513 -0.21704 -0.21138 -0.20465</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="86">-0.05237 -0.04159 -0.03471 -0.03037 0.01666 0.03151 0.04245 0.08112 0.09987 0.10539 0.11674 0.12339 0.12418 0.13865 0.14417 0.16793 0.16989 0.19536 0.22159 0.22501 0.23630 0.24377 0.26619 0.26975 0.27639 0.29071 0.30444 0.31998 0.33396 0.33659 0.36085 0.37583 0.38348 0.40916 0.45044 0.48585 0.50398 0.51750 0.56067 0.56230 0.57569 0.58911 0.61657 0.64677 0.67928 0.69386 0.70126 0.72152 0.78516 0.79957 0.82561 0.84735 0.88935 0.89559 0.91451 0.97317 1.01998 1.03046 1.04235 1.08630 1.09022 1.10619 1.10886 1.15349 1.24049 1.34665 1.60949 1.69933 4.64954 4.68878 4.71701 5.13493 5.14921 5.21933 6.30472 7.28728 22.31911 22.36182 22.53024 22.55077 22.60003 31.42060 41.45670 41.53622 166.69026 191.48120</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="18">S P O O N C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="18">-0.248903 0.606283 -0.224334 -0.265063 -0.518371 -0.829700 -0.829212 -0.116936 0.293222 -0.141044 0.269688 0.293919 0.282342 0.282201 0.293171 0.269736 0.310582 0.272420</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">S P O O N C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.248903 0.606283 -0.224334 -0.265063 -0.518371 0.016248 0.015896 0.193646 0.293222 0.131376</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">-3.37188616e-01 3.43522313e-03 1.68941247e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.18328303e+02 7.67956196e+00 1.16773346e+02 6.20536985e-02 3.69074888e-02 6.92832191e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-13.8220 -9.8858 -0.0027 0.0004 0.0018 10.4439 55.2085 102.2985 124.9597</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="48">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="48">55.0891 102.2890 124.9586 171.4755 186.6972 189.2089 194.5040 220.0187 233.4289 251.9612 309.9925 386.1829 493.3054 529.2590 572.2363 672.7808 677.9663 707.9901 715.3294 718.0031 836.5574 859.4444 875.0896 918.6069 922.3436 984.8825 1003.4776 1011.8611 1060.4950 1130.6990 1197.4636 1305.2365 1323.5099 1341.0159 1430.8461 1437.5442 1442.2114 1450.4661 1575.0375 1694.4098 3009.8719 3011.1717 3131.2796 3133.3725 3144.2698 3145.5440 3241.1245 3288.9411</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="48">5.5466 4.3903 7.7188 1.0402 3.5124 1.3614 3.1743 2.2114 5.6222 4.3492 5.8141 7.1856 9.5877 7.4292 4.2891 2.3952 6.4291 3.4115 10.2854 2.4439 1.2889 6.4242 6.4197 1.2959 1.2605 1.5884 3.1260 1.4315 2.2167 1.7505 3.8282 2.0981 1.1606 1.1577 1.0465 1.0507 1.0444 1.0462 5.8424 11.8718 1.0312 1.0311 1.1030 1.1028 1.1019 1.1024 1.0946 1.1095</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="48">0.0099 0.0271 0.0710 0.0180 0.0721 0.0287 0.0708 0.0631 0.1805 0.1627 0.3292 0.6314 1.3747 1.2261 0.8275 0.6388 1.7411 1.0075 3.1009 0.7423 0.5314 2.7958 2.8965 0.6443 0.6318 0.9078 1.8546 0.8635 1.4689 1.3186 3.2342 2.1060 1.1978 1.2266 1.2623 1.2793 1.2799 1.2968 8.5393 20.0819 5.5039 5.5086 6.3720 6.3795 6.4185 6.4268 6.7746 7.0714</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="48">11.8477 0.6258 14.0663 0.0043 1.0662 1.8472 2.5866 1.8559 1.9085 4.2391 10.8427 28.8585 14.3105 45.5125 0.8015 78.9014 22.1843 37.2318 0.0888 2.6272 5.2731 13.1074 28.6351 16.5295 13.3934 122.5575 6.0670 53.4146 171.8858 89.3097 66.1536 51.5027 23.8603 28.4850 8.7030 1.6204 19.0313 28.3008 6.0659 426.2740 0.9836 2.7661 0.0190 0.5600 0.5363 1.8224 17.9532 0.3849</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="18">16 15 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2592">0.00 0.00 0.13 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.33 0.00 0.00 -0.01 0.00 -0.16 -0.15 0.00 0.16 -0.15 0.00 0.00 -0.23 0.00 0.00 0.14 0.00 0.00 -0.20 -0.01 -0.18 -0.23 -0.02 -0.12 -0.21 0.04 -0.25 -0.08 -0.04 0.24 -0.08 0.03 0.12 -0.21 0.01 0.19 -0.23 0.00 0.00 -0.36 0.00 0.00 -0.32 0.00 0.00 0.06 0.00 0.00 -0.07 0.00 0.00 0.25 0.00 0.00 -0.01 0.00 0.00 -0.24 -0.20 0.07 -0.01 0.20 -0.08 -0.01 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 0.15 -0.18 0.12 0.19 -0.15 0.03 -0.10 -0.38 0.12 -0.06 0.38 -0.12 -0.07 0.16 -0.04 -0.10 0.19 -0.12 0.19 0.00 0.00 -0.27 0.00 0.00 0.30 0.27 -0.16 0.00 -0.03 0.09 0.00 -0.04 -0.15 0.01 0.21 -0.01 0.00 -0.04 0.12 -0.01 -0.18 0.12 0.03 -0.16 0.12 -0.03 -0.20 0.07 -0.01 0.06 0.00 0.00 -0.20 -0.10 0.00 -0.19 0.10 0.12 -0.20 0.15 0.00 -0.22 0.17 0.00 -0.18 0.16 0.00 -0.20 0.16 -0.01 -0.19 0.08 -0.11 -0.31 0.16 -0.01 -0.29 -0.19 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.02 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.17 0.33 0.22 0.27 -0.26 -0.19 -0.41 -0.06 -0.03 0.37 0.06 -0.03 -0.26 0.25 -0.18 -0.16 -0.31 0.19 0.00 0.00 0.03 0.00 0.00 -0.02 -0.01 0.01 0.15 0.00 0.00 -0.07 0.01 0.00 0.06 0.03 0.01 -0.06 0.01 0.01 -0.08 0.20 0.10 -0.01 -0.22 -0.14 0.01 0.00 0.01 -0.09 0.01 0.01 -0.03 0.00 0.00 0.00 0.22 0.13 -0.13 0.21 0.07 0.20 0.35 0.18 -0.04 -0.20 -0.23 -0.05 -0.36 0.01 0.19 -0.32 -0.33 -0.01 -0.01 0.01 -0.16 -0.01 -0.01 0.02 -0.02 0.02 -0.02 0.00 0.00 0.01 0.01 -0.01 -0.01 0.08 0.02 0.01 0.01 0.04 0.01 -0.05 -0.07 -0.04 0.00 -0.05 0.04 -0.01 0.03 0.01 0.03 0.02 0.00 -0.02 0.00 0.00 -0.20 -0.39 -0.26 -0.29 0.17 0.03 0.31 -0.10 0.02 0.39 -0.05 -0.01 -0.24 0.19 -0.09 -0.15 -0.36 0.29 -0.03 0.05 0.02 -0.03 -0.02 0.00 -0.11 0.03 -0.01 0.00 -0.05 0.00 0.09 -0.01 0.00 0.20 0.02 0.00 0.07 0.05 0.00 -0.17 -0.05 0.02 -0.15 -0.04 -0.02 0.06 0.04 0.00 0.11 0.03 0.00 0.06 0.00 0.00 -0.12 0.08 0.27 -0.06 -0.14 -0.19 -0.49 -0.06 -0.02 -0.51 -0.05 0.03 -0.01 -0.17 0.19 -0.08 0.14 -0.29 0.05 0.04 0.00 0.04 -0.02 0.00 -0.02 0.01 0.00 0.03 -0.03 0.00 0.03 0.00 0.00 -0.06 -0.05 0.00 0.03 -0.07 0.00 -0.08 0.13 0.12 -0.08 0.13 -0.11 0.07 -0.07 0.00 0.00 -0.05 0.00 0.08 -0.02 0.00 -0.19 -0.11 0.14 -0.26 0.31 0.29 0.13 0.31 0.01 0.14 0.32 -0.01 -0.27 0.31 -0.29 -0.20 -0.11 -0.14 0.11 -0.09 0.00 0.10 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 0.16 0.00 0.00 0.26 0.00 0.00 -0.27 0.00 0.00 0.04 0.06 -0.14 0.07 -0.07 0.14 0.07 0.00 0.00 -0.26 0.00 0.00 0.04 0.00 0.00 -0.11 0.10 -0.08 -0.02 0.12 -0.20 -0.04 0.02 -0.29 0.16 -0.03 0.28 0.16 -0.13 0.20 -0.02 -0.10 0.08 -0.02 0.00 0.00 -0.53 0.00 0.00 -0.21 0.12 0.14 0.00 0.10 0.09 0.00 0.00 -0.02 0.00 -0.19 -0.07 0.00 0.01 -0.09 0.00 -0.14 -0.07 -0.11 -0.14 -0.07 0.10 0.03 -0.08 0.00 -0.03 -0.07 0.00 0.03 -0.04 0.00 -0.19 -0.15 0.02 -0.18 0.00 -0.40 -0.31 -0.21 -0.03 -0.31 -0.22 0.02 -0.18 -0.01 0.40 -0.19 -0.15 -0.03 0.05 -0.10 0.01 0.06 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   </module>
</module>
