<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000194764</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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="-0.4243"
                        y3="0.80342"
                        z3="-1.18578"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.74354"
                        y3="-1.72621"
                        z3="0.58699"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.06276"
                        y3="1.25326"
                        z3="1.15485"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.88583"
                        y3="-0.20915"
                        z3="1.78588"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.46387"
                        y3="-0.88742"
                        z3="1.43289"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.23699"
                        y3="-1.00123"
                        z3="-0.99128"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.8940"
                        y3="-0.15923"
                        z3="-0.69172"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.1149"
                        y3="0.75377"
                        z3="-0.78147"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.81961"
                        y3="-0.47007"
                        z3="-1.54491"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.10584"
                        y3="-0.06017"
                        z3="-0.8192"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.02406"
                        y3="2.01793"
                        z3="0.06472"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.57095"
                        y3="-0.63086"
                        z3="0.70278"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.82984"
                        y3="-0.00669"
                        z3="0.68682"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.02915"
                        y3="-1.03966"
                        z3="-1.36988"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-4.01119"
                        y3="0.1713"
                        z3="-0.47058"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.28759"
                        y3="1.0257"
                        z3="-1.84524"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.97605"
                        y3="-0.53354"
                        z3="-2.6369"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.47139"
                        y3="-1.4726"
                        z3="-1.20544"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.44902"
                        y3="0.96016"
                        z3="-1.16196"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.24632"
                        y3="2.7066"
                        z3="-0.28575"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.80076"
                        y3="1.78241"
                        z3="1.11852"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.97231"
                        y3="2.56786"
                        z3="0.05223"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.56591"
                        y3="-1.01013"
                        z3="-1.95143"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.98168"
                        y3="-1.95162"
                        z3="-0.73144"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.28359"
                        y3="-1.97171"
                        z3="1.4483"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.88103"
                        y3="1.34579"
                        z3="2.1324"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
               </bondArray>
               <formula concise="C 7 H 13 N 1 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.1441999999999</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/C7H13NO4S/c1-2-5(7(11)12)13-3-4(8)6(9)10/h4-5,9,11H,2-3,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,9,10,7,13,12,6,3,5,2,4,1/CRV:6.3,7.3,10.1,12.1/rA:26SOOO1O1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;s1;s7;s1;s6s9;s8;s2s4s7;s3s5s10;s7;s8;s8;s9;s9;s10;s11;s11;s11;s6;s6;s2;s3;/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-32106.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=000194764.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">000194764</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">32 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">7 9 12 25 13 26 12 13 10 23 24 8 12 14 11 15 16 10 17 18 13 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.825 1.8161 1.3776 1.0068 1.3641 0.9986 1.2042 1.2109 1.4815 1.015 1.0178 1.5272 1.5071 1.1195 1.5239 1.1132 1.1115 1.5327 1.105 1.1143 1.532 1.1298 1.0963 1.1027 1.0963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">7 12 13 10 10 23 1 1 1 8 8 12 7 7 7 11 11 15 1 1 1 10 10 17 6 6 6 9 9 13 8 8 8 20 20 21 2 2 4 3 3 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">9 25 26 23 24 24 8 12 14 12 14 14 11 15 16 15 16 16 10 17 18 17 18 18 9 13 19 13 19 19 20 21 22 21 22 22 4 7 7 5 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">103.606 113.3504 112.9784 111.2782 111.8365 108.3372 108.2131 104.0591 110.3679 114.3823 109.7586 109.8929 114.5596 108.3278 109.0699 109.0848 109.7391 105.6766 107.0762 109.4326 110.8931 111.3758 111.0159 107.0761 114.5754 105.8975 107.8494 108.8813 110.6591 108.7498 112.6977 111.4419 110.9925 107.2188 107.1491 107.0498 120.7365 107.4449 131.8043 120.7986 109.8014 129.3997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="55">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">9 9 9 7 7 7 25 25 26 26 23 23 23 24 24 24 1 1 1 12 12 12 14 14 14 1 1 8 8 14 14 7 7 7 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 6 6 9 9 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 1 1 1 1 1 2 2 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">7 7 7 9 9 9 12 12 13 13 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">8 12 14 10 17 18 4 7 5 10 9 13 19 9 13 19 11 15 16 11 15 16 11 15 16 2 4 2 4 2 4 20 21 22 20 21 22 20 21 22 6 13 19 6 13 19 6 13 19 3 5 3 5 3 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">-162.7404 75.226 -42.6225 -131.8291 107.3271 -10.5753 -13.5459 165.2364 -1.2061 178.9675 67.1377 -172.8462 -56.5614 -54.1797 65.8364 -177.8788 -57.4256 -179.4363 66.0011 58.0364 -63.9743 -178.5369 -177.9242 60.0651 -54.4975 -80.0533 98.5426 162.0902 -19.3139 38.1226 -143.2815 66.6043 -53.9929 -173.2085 -171.7983 67.6045 -51.6111 -56.4628 -177.0599 63.7245 179.4291 61.0867 -58.3867 -60.9679 -179.3103 61.2163 58.2529 -60.0895 -179.5629 116.4752 -63.3318 -119.8533 60.3397 0.8014 -179.0055</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">132</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 5886 NPrTT= 29231 LenC2= 5529 LenP2D= 18293.</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= 164 RedAO= T EigKep= 4.24D-03 NBF= 164</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 20 out of a maximum of 132</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="72">0.00071 0.00332 0.00381 0.00435 0.00467 0.00651 0.00912 0.01352 0.01926 0.02133 0.02869 0.03529 0.03798 0.04157 0.04370 0.04753 0.04830 0.05042 0.05299 0.05530 0.05588 0.05714 0.06618 0.07159 0.08993 0.09118 0.11365 0.12626 0.14036 0.15502 0.15846 0.15978 0.15999 0.16010 0.16072 0.16927 0.17611 0.17872 0.18261 0.20161 0.21717 0.22541 0.23325 0.23683 0.24762 0.25757 0.26285 0.28442 0.29368 0.29544 0.29989 0.30839 0.31473 0.31963 0.32333 0.32400 0.32501 0.33167 0.33290 0.33734 0.34088 0.34142 0.37894 0.43404 0.44923 0.46416 0.47908 0.49383 0.51351 0.56322 0.95649 1.00905</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.69054452D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00068974 0.00000021</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000102 0.00000101</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="122">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="122">3.65785 3.60293 2.65565 1.88401 2.62062 1.88412 2.36244 2.37177 2.77433 1.92599 1.93036 2.91453 2.87063 2.08258 2.91995 2.09554 2.09169 2.93863 2.08390 2.08445 2.90003 2.08320 2.08770 2.08149 2.08826 1.78262 1.91821 1.91538 2.04093 2.02452 2.01882 1.90031 1.86130 1.84582 2.01751 1.93101 1.89899 2.02999 1.86886 1.87369 1.90745 1.91407 1.86234 1.95292 1.88138 1.87480 1.90899 1.92183 1.92336 1.97114 1.86370 1.89450 1.93426 1.91846 1.87861 1.94239 1.93683 1.91595 1.88659 1.88177 1.89885 2.13732 1.90854 2.23668 2.13714 1.96284 2.18233 -2.90654 1.18863 -0.83102 -2.22230 1.96124 -0.11110 -0.31293 2.79299 -0.04092 -3.13951 1.44602 -2.70678 -0.68598 -1.03297 1.09741 3.11822 -0.97058 -3.10873 1.18006 1.12320 -1.01495 -3.00934 -2.99198 1.15306 -0.84134 -1.54920 1.55411 2.61905 -0.56083 0.43446 -2.74542 1.06353 -1.03820 -3.13781 -3.10185 1.07960 -1.02000 -1.06599 3.11547 1.01587 -3.08086 1.11207 -0.96236 -0.99741 -3.08766 1.12109 1.11861 -0.97165 -3.04608 2.01276 -1.08451 -2.11698 1.06893 -0.01864 -3.11592</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="122">0.00002 0.00009 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="122">0.00002 0.00040 0.00009 0.00007 0.00000 0.00002 0.00004 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00011 0.00001 -0.00003 0.00000 -0.00001 -0.00006 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00024 -0.00006 -0.00001 0.00004 0.00001 0.00001 0.00019 -0.00007 -0.00006 -0.00011 0.00000 0.00005 -0.00006 -0.00008 0.00001 0.00009 -0.00001 0.00006 -0.00007 -0.00021 0.00001 0.00003 0.00014 0.00009 -0.00002 0.00001 0.00004 -0.00002 -0.00006 0.00006 -0.00005 0.00000 0.00000 -0.00002 0.00001 0.00006 -0.00011 0.00015 -0.00006 -0.00002 0.00002 0.00000 -0.00017 -0.00010 -0.00010 -0.00048 -0.00033 -0.00033 0.00045 0.00027 -0.00001 -0.00010 0.00005 0.00002 0.00011 -0.00007 -0.00010 0.00000 0.00054 0.00052 0.00049 0.00052 0.00050 0.00047 0.00050 0.00048 0.00045 -0.00006 -0.00026 -0.00018 -0.00038 -0.00014 -0.00033 -0.00016 -0.00010 -0.00017 -0.00023 -0.00017 -0.00025 -0.00011 -0.00006 -0.00013 0.00024 0.00025 0.00023 -0.00005 -0.00003 -0.00006 0.00017 0.00019 0.00016 -0.00016 -0.00025 -0.00019 -0.00028 -0.00024 -0.00033</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="122">0.00006 0.00021 -0.00002 -0.00005 0.00000 -0.00001 -0.00002 0.00000 -0.00005 -0.00006 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00007 -0.00001 -0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00013 -0.00008 0.00002 0.00020 0.00014 0.00020 0.00001 0.00008 0.00000 -0.00003 -0.00004 -0.00002 0.00006 0.00005 -0.00008 0.00004 -0.00003 -0.00004 -0.00002 -0.00007 -0.00009 0.00005 0.00005 0.00008 -0.00005 0.00004 -0.00005 0.00007 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00003 -0.00001 0.00000 0.00001 0.00021 0.00019 0.00017 -0.00036 -0.00036 -0.00036 0.00025 0.00052 0.00011 0.00020 0.00074 0.00083 0.00081 -0.00012 -0.00003 -0.00005 -0.00008 -0.00020 -0.00014 0.00002 -0.00011 -0.00005 -0.00006 -0.00019 -0.00013 0.00047 0.00077 0.00042 0.00072 0.00051 0.00081 -0.00004 -0.00006 -0.00006 0.00009 0.00008 0.00008 0.00005 0.00003 0.00003 -0.00016 -0.00022 -0.00025 -0.00023 -0.00030 -0.00033 -0.00007 -0.00014 -0.00017 -0.00022 -0.00013 -0.00021 -0.00012 -0.00018 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="122">0.00008 0.00061 0.00006 0.00002 0.00000 0.00001 0.00003 0.00002 -0.00007 -0.00004 -0.00004 -0.00002 0.00011 0.00000 -0.00002 0.00002 -0.00002 -0.00014 -0.00001 -0.00004 -0.00003 0.00003 0.00001 -0.00001 -0.00001 -0.00011 -0.00014 0.00001 0.00025 0.00016 0.00021 0.00020 0.00002 -0.00006 -0.00014 -0.00004 0.00003 0.00000 -0.00003 -0.00007 0.00013 -0.00004 0.00002 -0.00009 -0.00028 -0.00008 0.00007 0.00019 0.00017 -0.00007 0.00005 -0.00001 0.00005 -0.00006 0.00005 -0.00004 0.00003 -0.00002 -0.00003 0.00000 0.00005 -0.00009 0.00012 -0.00003 -0.00002 0.00002 0.00000 0.00005 0.00009 0.00007 -0.00084 -0.00069 -0.00070 0.00070 0.00079 0.00010 0.00011 0.00079 0.00084 0.00092 -0.00018 -0.00013 -0.00006 0.00046 0.00031 0.00034 0.00053 0.00038 0.00042 0.00043 0.00029 0.00032 0.00041 0.00051 0.00024 0.00034 0.00037 0.00047 -0.00020 -0.00016 -0.00023 -0.00013 -0.00009 -0.00016 -0.00007 -0.00002 -0.00010 0.00008 0.00003 -0.00002 -0.00028 -0.00033 -0.00038 0.00010 0.00005 0.00000 -0.00038 -0.00038 -0.00041 -0.00040 -0.00042 -0.00041</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="122">3.65794 3.60354 2.65571 1.88403 2.62062 1.88413 2.36246 2.37179 2.77427 1.92596 1.93032 2.91452 2.87074 2.08258 2.91993 2.09556 2.09167 2.93850 2.08389 2.08441 2.89999 2.08323 2.08771 2.08149 2.08826 1.78251 1.91807 1.91539 2.04118 2.02468 2.01903 1.90051 1.86132 1.84577 2.01737 1.93097 1.89903 2.02999 1.86883 1.87362 1.90758 1.91403 1.86236 1.95283 1.88110 1.87472 1.90906 1.92202 1.92353 1.97106 1.86375 1.89449 1.93431 1.91840 1.87866 1.94235 1.93686 1.91593 1.88656 1.88178 1.89890 2.13724 1.90865 2.23665 2.13711 1.96286 2.18233 -2.90650 1.18871 -0.83095 -2.22314 1.96055 -0.11180 -0.31223 2.79378 -0.04082 -3.13941 1.44681 -2.70594 -0.68505 -1.03316 1.09728 3.11816 -0.97012 -3.10842 1.18040 1.12373 -1.01456 -3.00893 -2.99154 1.15334 -0.84102 -1.54878 1.55462 2.61929 -0.56049 0.43483 -2.74494 1.06333 -1.03836 -3.13804 -3.10199 1.07951 -1.02017 -1.06605 3.11545 1.01577 -3.08078 1.11210 -0.96239 -0.99769 -3.08799 1.12071 1.11871 -0.97160 -3.04608 2.01238 -1.08489 -2.11739 1.06852 -0.01906 -3.11633</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">0.000093 0.000013 0.003491 0.000690</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.910567e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">7 9 12 25 13 26 12 13 10 23 24 8 12 14 11 15 16 10 17 18 13 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.9357 1.9066 1.4053 0.997 1.3868 0.997 1.2501 1.2551 1.4681 1.0192 1.0215 1.5423 1.5191 1.1021 1.5452 1.1089 1.1069 1.5551 1.1028 1.103 1.5346 1.1024 1.1048 1.1015 1.1051</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">7 12 13 10 10 23 1 1 1 8 8 12 7 7 7 11 11 15 1 1 1 10 10 17 6 6 6 9 9 13 8 8 8 20 20 21 2 2 4 3 3 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">9 25 26 23 24 24 8 12 14 12 14 14 11 15 16 15 16 16 10 17 18 17 18 18 9 13 19 13 19 19 20 21 22 21 22 22 4 7 7 5 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">102.1368 109.9054 109.7432 116.9366 115.9967 115.6698 108.8798 106.6446 105.7579 115.5945 110.6388 108.8044 116.3097 107.0779 107.3547 109.2887 109.6682 106.7044 111.8941 107.7954 107.4179 109.3772 110.1126 110.2003 112.9379 106.7821 108.5469 110.8251 109.9194 107.6364 111.2906 110.972 109.7759 108.0936 107.8176 108.7963 122.4595 109.3511 128.1525 122.4489 112.4623 125.0383</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">9 9 9 7 7 7 25 25 26 26 23 23 23 24 24 24 1 1 1 12 12 12 14 14 14 1 1 8 8 14 14 7 7 7 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 6 6 9 9 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 1 1 1 2 2 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">7 7 7 9 9 9 12 12 13 13 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="54">8 12 14 10 17 18 4 7 5 10 9 13 19 9 13 19 11 15 16 11 15 16 11 15 16 2 4 2 4 2 4 20 21 22 20 21 22 20 21 22 6 13 19 6 13 19 6 13 19 3 5 3 5 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="54">-166.5326 68.1034 -47.6141 -127.3285 112.3708 -6.3655 -17.9294 160.0263 -2.3445 -179.8809 82.8508 -155.0869 -39.3035 -59.185 62.8772 178.6606 -55.6102 -178.1171 67.6125 64.3547 -58.1522 -172.4226 -171.4277 66.0654 -48.2051 -88.7625 89.044 150.0604 -32.1332 24.8928 -157.3007 60.9357 -59.4846 -179.783 -177.7231 61.8567 -58.4418 -61.0765 178.5033 58.2048 -176.5204 63.717 -55.1394 -57.1472 -176.9098 64.2338 64.0914 -55.6712 -174.5276 115.3228 -62.138 -121.2942 61.245 -1.0681</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.424301"
                                 y3="0.803419"
                                 z3="-1.185775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.743544"
                                 y3="-1.726213"
                                 z3="0.586988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.062756"
                                 y3="1.253256"
                                 z3="1.15485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.885829"
                                 y3="-0.209154"
                                 z3="1.78588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.463873"
                                 y3="-0.887422"
                                 z3="1.432889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.236993"
                                 y3="-1.001227"
                                 z3="-0.991284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.894002"
                                 y3="-0.15923"
                                 z3="-0.691721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.114904"
                                 y3="0.753766"
                                 z3="-0.781468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.819606"
                                 y3="-0.470066"
                                 z3="-1.544914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.105836"
                                 y3="-0.060173"
                                 z3="-0.819199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.024056"
                                 y3="2.017926"
                                 z3="0.064716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.570949"
                                 y3="-0.630857"
                                 z3="0.702776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.829835"
                                 y3="-0.006688"
                                 z3="0.686824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.029145"
                                 y3="-1.039663"
                                 z3="-1.369877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.011185"
                                 y3="0.171304"
                                 z3="-0.470583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.287588"
                                 y3="1.025699"
                                 z3="-1.845235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.97605"
                                 y3="-0.533543"
                                 z3="-2.636899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.471393"
                                 y3="-1.472598"
                                 z3="-1.205444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.449022"
                                 y3="0.960163"
                                 z3="-1.161959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.246322"
                                 y3="2.706604"
                                 z3="-0.285751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.800762"
                                 y3="1.78241"
                                 z3="1.118524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.97231"
                                 y3="2.567862"
                                 z3="0.052228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.565909"
                                 y3="-1.010129"
                                 z3="-1.951432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.981681"
                                 y3="-1.951624"
                                 z3="-0.731437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.283587"
                                 y3="-1.971709"
                                 z3="1.448302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.881028"
                                 y3="1.345786"
                                 z3="2.132402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 13 N 1 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.1441999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H13NO4S/c1-2-5(7(11)12)13-3-4(8)6(9)10/h4-5,9,11H,2-3,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,9,10,7,13,12,6,3,5,2,4,1/CRV:6.3,7.3,10.1,12.1/rA:26SOOO1O1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;s1;s7;s1;s6s9;s8;s2s4s7;s3s5s10;s7;s8;s8;s9;s9;s10;s11;s11;s11;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.105422 0.000000 3.444754 4.132193 0.000000 3.462961 2.245802 4.257718 0.000000 3.644385 2.508348 2.240194 3.435863 0.000000 4.086520 4.342951 3.326773 5.880759 3.005582 0.000000 1.825049 2.326819 4.589213 2.478117 4.039747 5.208244 0.000000 2.721263 3.694092 5.550404 3.004849 5.344350 6.593225 1.527160 0.000000 1.816053 2.926833 3.435693 4.299028 3.075155 2.536217 2.861508 4.190583 0.000000 2.698474 3.587759 2.371460 4.768860 2.483618 1.481456 4.003095 5.283942 1.532665 0.000000 3.130093 4.414984 5.258210 3.036091 5.518555 7.030729 2.566949 1.523936 4.853324 5.604961 0.000000 2.634117 1.377610 4.118017 1.204200 3.131938 5.111098 1.507122 2.550286 3.285227 4.020054 3.087830 0.000000 3.040400 3.096613 1.364097 3.880087 1.210881 2.405254 3.973741 5.213887 2.493178 1.532039 5.295879 3.457625 0.000000 2.450789 2.439968 5.326854 3.266357 4.481054 5.279869 1.119518 2.177495 2.910406 4.284940 3.520903 2.161702 4.493193 0.000000 3.711712 3.923838 6.380079 3.123061 5.892399 7.360845 2.154210 1.113208 4.990199 6.131318 2.161245 2.824002 5.957247 2.490713 0.000000 2.946644 4.467761 6.138279 4.083477 6.081325 6.885334 2.162576 1.111471 4.381387 5.596507 2.168381 3.490471 5.802169 2.464825 1.772922 0.000000 2.419548 3.843555 4.330236 5.277931 4.114168 2.835250 3.487266 4.672868 1.104959 2.191924 5.459814 4.201203 3.471838 3.300409 5.482905 4.608316 0.000000 2.445998 2.180185 3.941282 4.012581 2.878932 2.813645 2.753895 4.242402 1.114254 2.194432 5.100513 2.919074 2.752260 2.543061 4.830729 4.558592 1.784816 0.000000 2.877694 4.524147 2.367004 5.371033 3.334265 2.120632 4.509548 5.580739 2.201637 1.129755 5.707730 4.708370 2.176279 4.908820 6.544813 5.777530 2.564420 3.135480 0.000000 2.784226 4.761290 4.770294 3.594893 5.443923 6.656766 2.915810 2.194025 4.590930 5.184679 1.096346 3.545696 4.992285 3.906022 3.094616 2.518267 5.139079 5.069274 5.085671 0.000000 3.451925 4.101842 4.892354 2.291025 5.041224 6.975271 2.805203 2.183292 5.027386 5.587896 1.102651 2.740282 4.982937 3.840785 2.566330 3.097334 5.807852 5.167485 5.782467 1.770177 0.000000 4.151419 5.399072 6.274232 3.882109 6.587663 8.111804 3.508540 2.172818 5.894262 6.679058 1.096253 4.052351 6.379334 4.337339 2.453229 2.539188 6.429338 6.136249 6.729967 1.764232 1.768176 0.000000 4.449378 5.052498 4.126908 6.658116 3.985880 1.014963 5.667586 7.008096 2.828269 2.077542 7.527391 5.794478 3.313796 5.625274 7.810317 7.150265 2.721097 3.216583 2.398490 7.097227 7.599829 8.581458 0.000000 4.404248 3.958075 3.830634 5.750282 2.849662 1.017821 5.194857 6.670081 2.744326 2.086239 7.242932 4.952558 2.668518 5.132997 7.312663 7.029135 3.108745 2.599172 2.991250 7.016391 7.127553 8.330539 1.648066 0.000000 3.828772 1.006822 3.998980 2.405772 2.056583 4.391799 3.233916 4.518456 3.525806 3.808526 5.034051 2.002747 2.984579 3.443518 4.708462 5.371765 4.510418 2.803832 4.782937 5.361519 4.531924 6.013602 5.225079 3.926021 0.000000 4.076641 4.325952 0.998596 4.089881 2.377090 4.135762 4.948898 5.813817 4.236341 3.277073 5.365347 4.226948 1.980278 5.765915 6.547756 6.529827 5.205487 4.590379 3.365135 4.973360 4.810171 6.331047 5.006681 4.503990 4.019866 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1260435 0.4969653 0.4554149</array>
                  </module>
               </module>
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                        <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  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">12  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">13  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">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>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="164">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="164">0.74103 1.22736 0.97763 1.00779 1.07137 0.87029 1.79102 1.79618 1.80968 0.21184 0.21149 0.20911 0.60857 0.66946 0.84412 0.34339 0.51214 0.85815 1.13229 0.85944 0.94446 0.89239 1.16643 1.13023 1.17387 0.38602 0.36163 0.39101 1.13233 0.85939 0.95455 0.87271 1.25170 1.13313 1.07847 0.49207 0.33257 0.28437 1.13244 0.85922 0.97375 0.82666 1.11395 1.18625 1.11696 0.37215 0.38658 0.22031 1.13241 0.85926 0.96785 0.83177 1.04314 1.17746 1.20575 0.36786 0.33272 0.33694 1.15937 0.83103 0.84257 0.78424 1.06823 0.95345 1.04419 0.37733 0.18140 0.30008 1.17430 0.81403 0.71525 0.74126 0.85197 0.91178 0.87762 0.08769 0.18383 0.19012 1.17427 0.81427 0.72189 0.62476 0.86538 0.87831 0.92108 0.13010 0.08809 0.15177 1.17429 0.81412 0.71784 0.78528 0.84495 0.89841 0.93244 0.08797 0.18261 0.28981 1.17438 0.81411 0.73274 0.58568 0.83458 0.90213 0.85190 0.04930 0.16876 0.08377 1.17418 0.81438 0.72188 0.69197 0.92729 0.87966 0.92519 0.21230 0.15533 0.21019 1.17459 0.81394 0.80558 0.18855 0.76710 0.77103 0.92899 0.14592 0.08512 0.08629 1.17462 0.81387 0.81330 0.21636 0.72391 0.79617 0.92787 0.13208 0.05829 0.10199 0.50258 0.18166 0.50957 0.27568 0.51024 0.26535 0.51115 0.21106 0.49450 0.19775 0.50162 0.22952 0.51354 0.25839 0.50602 0.21939 0.51455 0.27158 0.50845 0.21460 0.50514 0.22191 0.45294 0.14552 0.46941 0.15207</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3690 -1.2065 -2.7138</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9927</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.2933 -83.3793 -80.6932</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.3610 0.5942 5.3696</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.8380 0.0759 2.7621 -1.3610 0.5942 5.3696</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.2939 -27.5788 27.1201 18.6792 -8.0121 -18.2097 45.0027 -5.5468 16.1517 11.2676</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2282.9217 -624.4510 -686.8788 176.6658 -0.7823 167.1285 26.8725 29.1417 65.4281 -447.1031 -441.0908 -200.3634 39.1473 -5.6787 79.4809</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="-0.465666"
                                 y3="0.916665"
                                 z3="-1.297474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.922813"
                                 y3="-1.881945"
                                 z3="0.572651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.277879"
                                 y3="1.219629"
                                 z3="1.265676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.787932"
                                 y3="-0.107614"
                                 z3="1.808325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.59746"
                                 y3="-0.989919"
                                 z3="1.410769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.274058"
                                 y3="-1.017281"
                                 z3="-1.048383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.966393"
                                 y3="-0.137553"
                                 z3="-0.678445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.243418"
                                 y3="0.724666"
                                 z3="-0.745454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.879589"
                                 y3="-0.410599"
                                 z3="-1.549926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.195745"
                                 y3="-0.051527"
                                 z3="-0.803599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.203577"
                                 y3="2.06798"
                                 z3="0.017086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.595379"
                                 y3="-0.654708"
                                 z3="0.700859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.969856"
                                 y3="-0.014783"
                                 z3="0.713869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.037808"
                                 y3="-0.991976"
                                 z3="-1.370823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.075455"
                                 y3="0.105348"
                                 z3="-0.353229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.461173"
                                 y3="0.909632"
                                 z3="-1.814821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.080933"
                                 y3="-0.484912"
                                 z3="-2.631592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.476961"
                                 y3="-1.365063"
                                 z3="-1.17099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.54284"
                                 y3="0.947715"
                                 z3="-1.113898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.410141"
                                 y3="2.728814"
                                 z3="-0.375672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.0144"
                                 y3="1.906713"
                                 z3="1.090148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.169089"
                                 y3="2.592764"
                                 z3="-0.099314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.815773"
                                 y3="-0.897587"
                                 z3="-1.903351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.079501"
                                 y3="-1.983336"
                                 z3="-0.779407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.40073"
                                 y3="-2.071022"
                                 z3="1.400686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.118877"
                                 y3="1.197797"
                                 z3="2.24971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 13 N 1 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.1441999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H13NO4S/c1-2-5(7(11)12)13-3-4(8)6(9)10/h4-5,9,11H,2-3,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,9,10,7,13,12,6,3,5,2,4,1/CRV:6.3,7.3,10.1,12.1/rA:26SOOO1O1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;s1;s7;s1;s6s9;s8;s2s4s7;s3s5s10;s7;s8;s8;s9;s9;s10;s11;s11;s11;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.396847 0.000000 3.766771 4.510485 0.000000 3.527538 2.328857 4.311248 0.000000 3.902067 2.801773 2.316489 3.520994 0.000000 4.217549 4.581388 3.369125 5.883198 2.976433 0.000000 1.935653 2.386882 4.861624 2.493345 4.218103 5.326640 0.000000 2.838573 3.730554 5.896978 3.054982 5.569848 6.753046 1.542305 0.000000 1.906587 3.149421 3.541253 4.299456 3.101075 2.520533 2.988921 4.351459 0.000000 2.874789 3.869095 2.429913 4.763924 2.478295 1.468114 4.164908 5.494575 1.555057 0.000000 3.248038 4.594829 5.685510 3.153696 5.860295 7.253537 2.622740 1.545169 5.027040 5.858200 0.000000 2.781870 1.405309 4.339849 1.250148 3.287942 5.186783 1.519072 2.590469 3.354265 4.123087 3.235255 0.000000 3.293153 3.445834 1.386774 3.915025 1.255085 2.410700 4.177040 5.463939 2.543643 1.534628 5.620303 3.622233 0.000000 2.473847 2.410882 5.519735 3.309307 4.577383 5.321703 1.102055 2.188936 2.980148 4.373689 3.556493 2.145078 4.621927 0.000000 3.818430 3.840018 6.650363 3.154430 6.040966 7.467186 2.147768 1.108910 5.123549 6.289308 2.179273 2.799922 6.139944 2.528165 0.000000 3.039862 4.464998 6.520911 4.118460 6.293052 7.047252 2.149957 1.106877 4.544821 5.826416 2.182662 3.500999 6.061757 2.416447 1.777770 0.000000 2.477146 4.029128 4.418918 5.299585 4.106399 2.756767 3.636157 4.870381 1.102752 2.184534 5.647103 4.277465 3.493324 3.401940 5.668128 4.821057 0.000000 2.472008 2.294955 3.982622 3.948068 2.839319 2.821300 2.778374 4.288271 1.103043 2.194213 5.171428 2.881496 2.757659 2.550135 4.853384 4.593219 1.809090 0.000000 3.014262 4.781441 2.409671 5.329981 3.319957 2.097660 4.658392 5.802266 2.191242 1.102381 5.962837 4.794368 2.143699 4.981039 6.714911 6.044909 2.548134 3.101622 0.000000 2.813288 4.936656 5.191261 3.633499 5.751627 6.840752 2.916273 2.201749 4.696501 5.396999 1.104763 3.642936 5.281931 3.869526 3.107467 2.546614 5.254028 5.072250 5.315009 0.000000 3.630011 4.358494 5.339579 2.465261 5.455504 7.257255 2.899183 2.195249 5.244338 5.879335 1.101479 2.953988 5.355047 3.925876 2.540491 3.103647 6.028513 5.292151 6.054784 1.785947 0.000000 4.237953 5.568920 6.731426 4.074437 6.954787 8.326679 3.555544 2.182694 6.050919 6.928160 1.105062 4.220229 6.719167 4.359983 2.502095 2.505403 6.591453 6.196666 6.984667 1.785716 1.794099 0.000000 4.689276 5.436335 4.109799 6.767725 3.989088 1.019192 5.959151 7.335162 2.997205 2.133017 7.858367 6.010113 3.322136 5.878512 8.104334 7.498521 2.860067 3.450007 2.376706 7.365228 7.967207 8.899164 0.000000 4.609404 4.225737 3.883806 5.822937 2.824923 1.021501 5.373840 6.878498 2.811906 2.124500 7.518286 5.080447 2.708577 5.245895 7.465763 7.226463 3.109685 2.703482 2.998492 7.245932 7.467486 8.599144 1.727483 0.000000 4.026233 0.996976 4.245180 2.438334 2.271926 4.540085 3.242281 4.527987 3.619714 3.959660 5.186679 1.980628 3.212400 3.394941 4.616969 5.346971 4.579337 2.807532 4.909227 5.498328 4.769704 6.180730 5.483840 4.107614 0.000000 4.397887 4.642113 0.997036 4.142714 2.400374 4.137441 5.200643 6.160282 4.308132 3.299910 5.836981 4.430171 1.962489 5.931390 6.807238 6.909444 5.266492 4.578791 3.399433 5.454233 5.310149 6.855827 4.951565 4.496437 4.213601 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0529598 0.4571235 0.4198763</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= 159 160 160 160 160 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 5886 NPrTT= 29231 LenC2= 5480 LenP2D= 17985.</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= 164 RedAO= T EigKep= 4.45D-03 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 159 160 160 160 160 MxSgAt= 26 MxSgA2= 26.</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">-1027.02446548618</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.97388111849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.050584367690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.28153525702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.307654138537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.26490993547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.016625321556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.37821514994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113305214474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.39481657845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016601428508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.39512897935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000312400902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.39521729362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088314272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.39522795786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010664238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.39529403996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066082101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.39529455095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000510985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.39529452440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000026546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.39529465261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000128207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.39529466289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.39529466429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.39529466439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.39529466438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.39529466439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-1027.39529466</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.024313028918e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.444891559591e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.381301818060e+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=93884453.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101258 IEndB=      101258 NGot=   402653184 MDV=   311014712</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014712 LenY=   310987375</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=  13530 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.45172478e-01 -4.74664632e-01 -1.06767936e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">16 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002277318 0.035279908 -0.013344589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007364680 -0.030493976 -0.000557384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008062741 0.028474511 0.006784404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024081281 0.033778144 0.062116475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009801836 -0.054094671 0.033818510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002840365 0.002963272 -0.002349485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024155095 -0.014109473 -0.003609086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014370018 -0.003769405 -0.005206088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010689705 -0.022942524 -0.013291630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015428435 0.000741880 -0.000608233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000796019 0.008500891 0.011148845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010851248 -0.033242218 -0.042933377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014971526 0.044401427 -0.029011511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003817210 0.007616549 0.006775082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003143722 0.000314598 0.000045562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002072531 -0.001756247 0.001986513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002936805 0.002031128 -0.000136683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001515130 0.008876834 0.002047157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006200061 -0.014086891 0.007344093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004279346 0.002601197 -0.003408577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000656707 -0.000801016 -0.001042167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005430076 0.002450553 -0.002135249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008073049 0.003205135 -0.010396571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002253007 -0.008872230 0.007843180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004553577 0.006973566 -0.008805180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000345404 -0.004040942 -0.003074009</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062116475</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017026115</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">-1027.42037992268</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.42039661290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016690215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.42039620820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000404699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.42039676436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000556164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.42039680919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.42039682052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.42039682071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.42039682082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.42039682084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-1027.42039682</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.023454972350e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.378329669445e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.348631042450e+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=93884453.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101258 IEndB=      101258 NGot=   402653184 MDV=   311014712</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014712 LenY=   310987375</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=  13530 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="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                     <array dataType="xsd:string" dictRef="x:label" size="164">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="164">-88.087012 -18.820354 -18.803478 -18.776568 -18.763809 -13.996165 -10.047768 -10.036115 -9.965625 -9.952554 -9.931882 -9.909183 -9.875688 -7.687259 -5.710786 -5.706128 -5.696078 -1.027760 -1.009908 -0.946089 -0.931981 -0.829370 -0.754249 -0.709025 -0.663247 -0.639455 -0.589274 -0.570677 -0.538811 -0.505556 -0.496477 -0.454705 -0.441683 -0.431314 -0.424025 -0.419223 -0.404988 -0.397226 -0.386345 -0.374352 -0.368148 -0.355774 -0.341979 -0.337496 -0.328221 -0.316407 -0.303415 -0.300687 -0.286917 -0.277111 -0.266923 -0.244493 -0.231017 -0.205671 -0.193238 -0.068852 -0.062427 0.001371 0.016174 0.034336 0.056193 0.067658 0.096868 0.106580 0.108868 0.122379 0.126498 0.131363 0.146930 0.160553 0.161065 0.163278 0.170925 0.182201 0.184208 0.186394 0.193134 0.210328 0.217165 0.229060 0.237179 0.258972 0.277462 0.286379 0.291097 0.296018 0.309714 0.323966 0.347398 0.357174 0.367771 0.375808 0.387097 0.387646 0.400025 0.423618 0.439603 0.453521 0.468058 0.477210 0.488317 0.500316 0.509729 0.514783 0.529239 0.564145 0.577762 0.600982 0.609680 0.641949 0.677473 0.682335 0.718061 0.724774 0.753799 0.768300 0.778970 0.800934 0.805501 0.835463 0.847681 0.861366 0.917219 0.926366 0.939232 0.947240 0.968350 0.977990 0.981584 1.000004 1.022761 1.063332 1.072149 1.093897 1.101671 1.119077 1.146537 1.192617 1.204887 1.226208 1.262538 1.303328 1.422603 1.589894 1.666286 1.715756 1.719566 5.165475 5.177208 5.313693 7.434452 22.369705 22.382665 22.528308 22.555775 22.612961 22.622392 22.650698 31.449240 41.441665 41.477300 41.537639 41.552095 191.672365</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="164">121.096295 29.115756 29.115873 29.116991 29.116810 22.049426 15.957728 15.957900 15.959212 15.957516 15.956534 15.958593 15.957329 18.393784 17.453704 17.461007 17.474077 2.512429 2.510665 2.847709 2.854955 1.780766 1.599842 1.602753 1.642126 1.735183 2.002353 1.567790 1.776005 1.734630 1.277801 1.417235 1.475879 2.190725 1.385394 1.444739 1.937582 1.562905 1.533075 1.479352 1.639787 1.617891 1.688917 1.793774 2.020616 1.372916 1.334598 1.259582 2.324876 2.155469 2.044314 2.416367 2.347223 1.880330 1.860402 2.300346 2.351417 2.084578 2.054103 1.625166 1.613002 1.425060 1.227779 1.223264 1.373186 1.245386 1.797046 2.110331 1.635591 1.263278 1.320094 1.421571 1.657441 1.432102 1.556313 1.299832 1.474469 1.291484 1.336132 1.934676 1.421160 1.679893 1.575552 1.701162 1.538989 1.570722 1.559554 1.543820 1.850625 1.943222 1.951048 2.338677 2.240233 1.818997 2.003339 2.113452 2.463546 2.678209 1.994204 2.009199 2.255599 2.102399 2.854805 2.224067 2.325945 2.503434 2.533519 2.678394 2.628901 2.412069 2.450316 2.676901 2.559730 2.533633 2.560441 2.643014 2.620015 3.001092 2.809090 2.825675 2.750620 2.820011 2.961104 2.974003 2.915870 3.130186 2.845147 2.827247 2.934893 3.009440 2.989723 2.947784 2.847938 2.573196 2.730465 2.711687 2.744970 2.763514 2.779767 3.086873 2.728724 2.786372 3.316634 4.843950 4.866207 5.243561 5.234052 13.886805 13.837759 13.861539 29.723810 57.407101 57.407187 57.405343 57.403638 57.387362 57.386723 57.373665 80.072899 105.854784 105.852084 105.840936 105.842031 495.216621</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.023454972350D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2938.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-20T17:55:23.000+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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">S O O O O N C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.239399 -0.437783 -0.391302 -0.188276 -0.255167 -0.541889 -0.547836 -0.369921 -0.727718 -0.197355 -0.712395 0.232892 0.241540 0.315761 0.214753 0.224411 0.277783 0.307753 0.268858 0.228066 0.274593 0.213871 0.276952 0.272949 0.401538 0.378523</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="50">-13.99616 -10.04777 -10.03612 -9.96562 -9.95255 -9.93188 -9.90918 -9.87569 -7.68726 -5.71079 -5.70613 -5.69608 -1.02776 -1.00991 -0.94609 -0.93198 -0.82937 -0.75425 -0.70902 -0.66325 -0.63946 -0.58927 -0.57068 -0.53881 -0.50556 -0.49648 -0.45470 -0.44168 -0.43131 -0.42403 -0.41922 -0.40499 -0.39723 -0.38635 -0.37435 -0.36815 -0.35577 -0.34198 -0.33750 -0.32822 -0.31641 -0.30342 -0.30069 -0.28692 -0.27711 -0.26692 -0.24449 -0.23102 -0.20567 -0.19324</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.06885 -0.06243 0.00137 0.01617 0.03434 0.05619 0.06766 0.09687 0.10658 0.10887 0.12238 0.12650 0.13136 0.14693 0.16055 0.16107 0.16328 0.17093 0.18220 0.18421 0.18639 0.19313 0.21033 0.21717 0.22906 0.23718 0.25897 0.27746 0.28638 0.29110 0.29602 0.30971 0.32397 0.34740 0.35717 0.36777 0.37581 0.38710 0.38765 0.40003 0.42362 0.43960 0.45352 0.46806 0.47721 0.48832 0.50032 0.50973 0.51478 0.52924 0.56414 0.57776 0.60098 0.60968 0.64195 0.67747 0.68233 0.71806 0.72477 0.75380 0.76830 0.77897 0.80093 0.80550 0.83546 0.84768 0.86137 0.91722 0.92637 0.93923 0.94724 0.96835 0.97799 0.98158 1.00000 1.02276 1.06333 1.07215 1.09390 1.10167 1.11908 1.14654 1.19262 1.20489 1.22621 1.26254 1.30333 1.42260 1.58989 1.66629 1.71576 1.71957 5.16548 5.17721 5.31369 7.43445 22.36970 22.38267 22.52831 22.55577 22.61296 22.62239 22.65070 31.44924 41.44167 41.47730 41.53764 41.55209 191.67237</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="164">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="164">-88.08701 -18.82035 -18.80348 -18.77657 -18.76381 -13.99616 -10.04777 -10.03612 -9.96562 -9.95255 -9.93188 -9.90918 -9.87569 -7.68726 -5.71079 -5.70613 -5.69608 -1.02776 -1.00991 -0.94609 -0.93198 -0.82937 -0.75425 -0.70902 -0.66325 -0.63946 -0.58927 -0.57068 -0.53881 -0.50556 -0.49648 -0.45470 -0.44168 -0.43131 -0.42403 -0.41922 -0.40499 -0.39723 -0.38635 -0.37435 -0.36815 -0.35577 -0.34198 -0.33750 -0.32822 -0.31641 -0.30342 -0.30069 -0.28692 -0.27711 -0.26692 -0.24449 -0.23102 -0.20567 -0.19324 -0.06885 -0.06243 0.00137 0.01617 0.03434 0.05619 0.06766 0.09687 0.10658 0.10887 0.12238 0.12650 0.13136 0.14693 0.16055 0.16107 0.16328 0.17093 0.18220 0.18421 0.18639 0.19313 0.21033 0.21717 0.22906 0.23718 0.25897 0.27746 0.28638 0.29110 0.29602 0.30971 0.32397 0.34740 0.35717 0.36777 0.37581 0.38710 0.38765 0.40003 0.42362 0.43960 0.45352 0.46806 0.47721 0.48832 0.50032 0.50973 0.51478 0.52924 0.56414 0.57776 0.60098 0.60968 0.64195 0.67747 0.68233 0.71806 0.72477 0.75380 0.76830 0.77897 0.80093 0.80550 0.83546 0.84768 0.86137 0.91722 0.92637 0.93923 0.94724 0.96835 0.97799 0.98158 1.00000 1.02276 1.06333 1.07215 1.09390 1.10167 1.11908 1.14654 1.19262 1.20489 1.22621 1.26254 1.30333 1.42260 1.58989 1.66629 1.71576 1.71957 5.16548 5.17721 5.31369 7.43445 22.36970 22.38267 22.52831 22.55577 22.61296 22.62239 22.65070 31.44924 41.44167 41.47730 41.53764 41.55209 191.67237</array>
                        <matrix cols="164"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="164">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="164">0.74108 1.22730 0.97847 1.00782 1.07562 0.88632 1.79000 1.79481 1.80911 0.21245 0.21217 0.20967 0.58829 0.64413 0.83054 0.40061 0.54302 0.88939 1.13235 0.85939 0.95004 0.90035 1.16514 1.10392 1.17891 0.40744 0.34487 0.39727 1.13238 0.85934 0.95843 0.88363 1.24802 1.13544 1.05975 0.49143 0.35674 0.26667 1.13254 0.85914 0.97784 0.84997 1.07614 1.19396 1.10508 0.38414 0.39569 0.24448 1.13250 0.85920 0.97093 0.85645 1.03511 1.12396 1.22684 0.38120 0.32404 0.37586 1.15918 0.83135 0.82205 0.74292 1.05692 0.95534 1.09456 0.34893 0.19356 0.38606 1.17441 0.81404 0.71762 0.75233 0.82332 0.89637 0.86804 0.11273 0.16033 0.16941 1.17430 0.81427 0.72312 0.63577 0.85340 0.87658 0.92393 0.12138 0.08849 0.15734 1.17440 0.81411 0.72068 0.79057 0.82258 0.87457 0.92848 0.09715 0.18967 0.27250 1.17437 0.81414 0.73503 0.57389 0.83820 0.90576 0.84865 0.03794 0.15033 0.08110 1.17423 0.81440 0.72326 0.69366 0.92229 0.86361 0.92588 0.20262 0.14721 0.21846 1.17470 0.81396 0.80788 0.22374 0.74439 0.76266 0.90901 0.15865 0.07369 0.07992 1.17473 0.81390 0.81651 0.23117 0.70415 0.78195 0.91722 0.14450 0.05852 0.09639 0.50964 0.18547 0.51038 0.27432 0.51219 0.26539 0.51071 0.21993 0.50142 0.19787 0.51271 0.22507 0.51000 0.26597 0.50709 0.22771 0.51117 0.28082 0.49850 0.20720 0.49518 0.21082 0.46230 0.13756 0.47093 0.14685</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">S O O O O N C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.159215 -0.439680 -0.391827 -0.218977 -0.286092 -0.590882 -0.488600 -0.368581 -0.684714 -0.159412 -0.685607 0.251390 0.260959 0.304890 0.215307 0.222415 0.269363 0.300718 0.262217 0.224031 0.265197 0.208006 0.294302 0.294001 0.400138 0.382223</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.67957021e-01 -4.34649336e-01 -1.02887176e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1894 -1.1048 -2.6151</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0780</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-80.1274 -85.2645 -81.4623</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.4268 -0.4421 4.2305</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.1573 -2.9798 0.8224 -1.4268 -0.4421 4.2305</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">19.1778 -28.8796 33.9014 18.3334 -9.2527 -21.0503 46.9883 -5.7790 16.0839 11.9584</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2345.2392 -671.5811 -718.3781 170.9847 -47.9889 172.8730 32.9056 19.4288 75.9246 -489.7790 -460.6289 -218.2881 42.6698 -12.4314 90.4378</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">-1027.4203968</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.522E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.34E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.6039232,-2.2153873,0.6114642,-1.0608201,-0.3287116,3.1452391</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H13N1O4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.467957 -0.4346493 -1.0288718</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="-0.46566584"
                        y3="0.91666461"
                        z3="-1.29747407">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000043020 0.000072157 -0.000005955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000010805 -0.000011424 -0.000012431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000013138 -0.000026027 0.000003017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000004179 -0.000000241 0.000005970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000012412 -0.000022658 0.000022583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000022902 -0.000008544 -0.000023023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000032420 0.000020359 -0.000039035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000003154 0.000007518 0.000007486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000102014 -0.000092924 0.000024053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000005777 -0.000021998 0.000039911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000003898 -0.000000001 -0.000013245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000007037 0.000001567 0.000003586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000026187 0.000049194 -0.000019486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003512 0.000002201 -0.000007177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003615 -0.000009361 -0.000015600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000011291 0.000000371 -0.000007520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004642 0.000018040 -0.000000186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000728 0.000010026 0.000000370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001517 0.000003636 0.000001001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000006640 0.000000532 -0.000005099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000945 0.000006062 -0.000011767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001752 -0.000000007 -0.000017787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000009789 -0.000002030 0.000023992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004068 0.000008151 0.000021322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000012938 -0.000006109 0.000013526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000007947 0.000001511 0.000011495</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.92281276"
                        y3="-1.88194534"
                        z3="0.57265138"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.27787862"
                        y3="1.219629"
                        z3="1.26567601"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.78793242"
                        y3="-0.10761398"
                        z3="1.808325"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.59746035"
                        y3="-0.98991852"
                        z3="1.410769"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.27405775"
                        y3="-1.01728058"
                        z3="-1.04838262"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.96639301"
                        y3="-0.13755334"
                        z3="-0.67844512"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.24341819"
                        y3="0.7246662"
                        z3="-0.74545404"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.87958948"
                        y3="-0.4105991"
                        z3="-1.54992638"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.1957449"
                        y3="-0.05152653"
                        z3="-0.80359854"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.20357655"
                        y3="2.06798045"
                        z3="0.01708612"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.5953793"
                        y3="-0.65470826"
                        z3="0.70085902"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.9698556"
                        y3="-0.01478252"
                        z3="0.71386888"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.03780783"
                        y3="-0.99197564"
                        z3="-1.37082277"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-4.07545491"
                        y3="0.10534767"
                        z3="-0.35322945"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.46117341"
                        y3="0.90963175"
                        z3="-1.81482135"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.08093298"
                        y3="-0.4849115"
                        z3="-2.63159176"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.47696111"
                        y3="-1.36506314"
                        z3="-1.17098995"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.54284039"
                        y3="0.94771498"
                        z3="-1.11389822"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.41014116"
                        y3="2.72881443"
                        z3="-0.37567244"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.01439958"
                        y3="1.906713"
                        z3="1.09014795"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.1690893"
                        y3="2.59276385"
                        z3="-0.09931353"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.81577251"
                        y3="-0.89758685"
                        z3="-1.90335061"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.07950087"
                        y3="-1.98333646"
                        z3="-0.77940657"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.4007298"
                        y3="-2.07102173"
                        z3="1.40068555"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.11887749"
                        y3="1.19779654"
                        z3="2.24970952"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.1441999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H13NO4S/c1-2-5(7(11)12)13-3-4(8)6(9)10/h4-5,9,11H,2-3,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,9,10,7,13,12,6,3,5,2,4,1/CRV:6.3,7.3,10.1,12.1/rA:26SOOO1O1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;s1;s7;s1;s6s9;s8;s2s4s7;s3s5s10;s7;s8;s8;s9;s9;s10;s11;s11;s11;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000194764</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H13NO4S)]</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="-0.46567"
                        y3="0.91667"
                        z3="-1.29747"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.92281"
                        y3="-1.88195"
                        z3="0.57265"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.27788"
                        y3="1.21963"
                        z3="1.26568"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.78793"
                        y3="-0.10761"
                        z3="1.80833"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.59746"
                        y3="-0.98992"
                        z3="1.41077"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.27406"
                        y3="-1.01728"
                        z3="-1.04838"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.96639"
                        y3="-0.13755"
                        z3="-0.67845"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.24342"
                        y3="0.72467"
                        z3="-0.74545"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.87959"
                        y3="-0.4106"
                        z3="-1.54993"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.19575"
                        y3="-0.05153"
                        z3="-0.8036"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.20358"
                        y3="2.06798"
                        z3="0.01709"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.59538"
                        y3="-0.65471"
                        z3="0.70086"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.96986"
                        y3="-0.01478"
                        z3="0.71387"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.03781"
                        y3="-0.99198"
                        z3="-1.37082"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-4.07545"
                        y3="0.10535"
                        z3="-0.35323"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.46117"
                        y3="0.90963"
                        z3="-1.81482"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.08093"
                        y3="-0.48491"
                        z3="-2.63159"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.47696"
                        y3="-1.36506"
                        z3="-1.17099"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.54284"
                        y3="0.94772"
                        z3="-1.1139"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.41014"
                        y3="2.72881"
                        z3="-0.37567"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.0144"
                        y3="1.90671"
                        z3="1.09015"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.16909"
                        y3="2.59276"
                        z3="-0.09931"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.81577"
                        y3="-0.89759"
                        z3="-1.90335"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.0795"
                        y3="-1.98334"
                        z3="-0.77941"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.40073"
                        y3="-2.07102"
                        z3="1.40069"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.11888"
                        y3="1.1978"
                        z3="2.24971"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
               </bondArray>
               <formula concise="C 7 H 13 N 1 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.1441999999999</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/C7H13NO4S/c1-2-5(7(11)12)13-3-4(8)6(9)10/h4-5,9,11H,2-3,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,9,10,7,13,12,6,3,5,2,4,1/CRV:6.3,7.3,10.1,12.1/rA:26SOOO1O1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;s1;s7;s1;s6s9;s8;s2s4s7;s3s5s10;s7;s8;s8;s9;s9;s10;s11;s11;s11;s6;s6;s2;s3;/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-594.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=000194764-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">000194764</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">32 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000281 0.000070 0.061062 0.013855</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.368893e-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">978.8232463944</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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="-0.465666"
                                 y3="0.916665"
                                 z3="-1.297474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.922813"
                                 y3="-1.881945"
                                 z3="0.572651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.277879"
                                 y3="1.219629"
                                 z3="1.265676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.787932"
                                 y3="-0.107614"
                                 z3="1.808325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.59746"
                                 y3="-0.989919"
                                 z3="1.410769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.274058"
                                 y3="-1.017281"
                                 z3="-1.048383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.966393"
                                 y3="-0.137553"
                                 z3="-0.678445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.243418"
                                 y3="0.724666"
                                 z3="-0.745454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.879589"
                                 y3="-0.410599"
                                 z3="-1.549926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.195745"
                                 y3="-0.051527"
                                 z3="-0.803599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.203577"
                                 y3="2.06798"
                                 z3="0.017086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.595379"
                                 y3="-0.654708"
                                 z3="0.700859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.969856"
                                 y3="-0.014783"
                                 z3="0.713869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.037808"
                                 y3="-0.991976"
                                 z3="-1.370823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.075455"
                                 y3="0.105348"
                                 z3="-0.353229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.461173"
                                 y3="0.909632"
                                 z3="-1.814821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.080933"
                                 y3="-0.484912"
                                 z3="-2.631592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.476961"
                                 y3="-1.365063"
                                 z3="-1.17099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.54284"
                                 y3="0.947715"
                                 z3="-1.113898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.410141"
                                 y3="2.728814"
                                 z3="-0.375672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.0144"
                                 y3="1.906713"
                                 z3="1.090148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.169089"
                                 y3="2.592764"
                                 z3="-0.099314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.815773"
                                 y3="-0.897587"
                                 z3="-1.903351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.079501"
                                 y3="-1.983336"
                                 z3="-0.779407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.40073"
                                 y3="-2.071022"
                                 z3="1.400686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.118877"
                                 y3="1.197797"
                                 z3="2.24971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 13 N 1 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.1441999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H13NO4S/c1-2-5(7(11)12)13-3-4(8)6(9)10/h4-5,9,11H,2-3,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,9,10,7,13,12,6,3,5,2,4,1/CRV:6.3,7.3,10.1,12.1/rA:26SOOO1O1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;s1;s7;s1;s6s9;s8;s2s4s7;s3s5s10;s7;s8;s8;s9;s9;s10;s11;s11;s11;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.396847 0.000000 3.766771 4.510485 0.000000 3.527538 2.328856 4.311248 0.000000 3.902068 2.801772 2.316490 3.520993 0.000000 4.217550 4.581389 3.369126 5.883198 2.976434 0.000000 1.935653 2.386882 4.861625 2.493345 4.218103 5.326641 0.000000 2.838573 3.730553 5.896978 3.054982 5.569847 6.753047 1.542305 0.000000 1.906587 3.149420 3.541253 4.299456 3.101075 2.520534 2.988921 4.351458 0.000000 2.874790 3.869095 2.429914 4.763924 2.478296 1.468114 4.164908 5.494575 1.555057 0.000000 3.248038 4.594828 5.685511 3.153696 5.860295 7.253538 2.622740 1.545169 5.027039 5.858200 0.000000 2.781870 1.405309 4.339848 1.250148 3.287942 5.186784 1.519072 2.590468 3.354264 4.123087 3.235255 0.000000 3.293154 3.445834 1.386774 3.915025 1.255085 2.410701 4.177040 5.463939 2.543643 1.534629 5.620304 3.622233 0.000000 2.473847 2.410882 5.519735 3.309308 4.577383 5.321704 1.102055 2.188936 2.980148 4.373689 3.556493 2.145078 4.621928 0.000000 3.818430 3.840018 6.650363 3.154430 6.040965 7.467187 2.147768 1.108910 5.123548 6.289308 2.179273 2.799922 6.139944 2.528166 0.000000 3.039862 4.464997 6.520911 4.118460 6.293051 7.047252 2.149957 1.106876 4.544821 5.826416 2.182661 3.500999 6.061757 2.416447 1.777770 0.000000 2.477147 4.029128 4.418918 5.299585 4.106399 2.756767 3.636157 4.870381 1.102753 2.184534 5.647104 4.277465 3.493324 3.401940 5.668129 4.821057 0.000000 2.472009 2.294955 3.982622 3.948067 2.839319 2.821300 2.778374 4.288271 1.103043 2.194213 5.171428 2.881495 2.757659 2.550135 4.853384 4.593218 1.809090 0.000000 3.014262 4.781441 2.409671 5.329981 3.319957 2.097661 4.658391 5.802265 2.191242 1.102382 5.962837 4.794367 2.143699 4.981039 6.714911 6.044908 2.548134 3.101622 0.000000 2.813287 4.936655 5.191261 3.633498 5.751627 6.840752 2.916272 2.201749 4.696500 5.396999 1.104763 3.642935 5.281931 3.869527 3.107467 2.546614 5.254028 5.072250 5.315008 0.000000 3.630011 4.358494 5.339580 2.465262 5.455504 7.257256 2.899183 2.195249 5.244338 5.879336 1.101479 2.953988 5.355048 3.925877 2.540490 3.103646 6.028513 5.292151 6.054784 1.785947 0.000000 4.237952 5.568920 6.731426 4.074437 6.954787 8.326680 3.555544 2.182694 6.050918 6.928160 1.105061 4.220229 6.719168 4.359983 2.502095 2.505403 6.591453 6.196666 6.984666 1.785716 1.794099 0.000000 4.689277 5.436336 4.109800 6.767725 3.989089 1.019192 5.959152 7.335162 2.997206 2.133017 7.858368 6.010114 3.322137 5.878512 8.104334 7.498521 2.860067 3.450008 2.376707 7.365229 7.967208 8.899164 0.000000 4.609404 4.225738 3.883806 5.822937 2.824924 1.021500 5.373840 6.878498 2.811906 2.124499 7.518286 5.080447 2.708576 5.245895 7.465763 7.226463 3.109685 2.703482 2.998491 7.245932 7.467486 8.599144 1.727483 0.000000 4.026234 0.996977 4.245181 2.438333 2.271926 4.540085 3.242281 4.527987 3.619714 3.959661 5.186679 1.980629 3.212400 3.394941 4.616970 5.346971 4.579338 2.807532 4.909227 5.498328 4.769704 6.180730 5.483841 4.107615 0.000000 4.397887 4.642113 0.997036 4.142714 2.400375 4.137443 5.200642 6.160281 4.308133 3.299911 5.836981 4.430171 1.962490 5.931391 6.807238 6.909443 5.266493 4.578791 3.399433 5.454232 5.310149 6.855827 4.951566 4.496438 4.213602 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H13NO4S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.544607"
                                 y3="-1.417797"
                                 z3="0.258442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.381571"
                                 y3="1.376784"
                                 z3="-1.665696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.078102"
                                 y3="0.617586"
                                 z3="2.0381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.604362"
                                 y3="1.94669"
                                 z3="0.232608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.890217"
                                 y3="1.61644"
                                 z3="-0.043514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.524799"
                                 y3="-0.794065"
                                 z3="-0.657325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.780802"
                                 y3="-0.332839"
                                 z3="-0.762069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.213826"
                                 y3="-0.602831"
                                 z3="-0.25982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.05413"
                                 y3="-1.279793"
                                 z3="-0.771154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.264594"
                                 y3="-0.829497"
                                 z3="0.094996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.461694"
                                 y3="-0.390013"
                                 z3="1.250417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.302301"
                                 y3="1.103703"
                                 z3="-0.639745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.041356"
                                 y3="0.582848"
                                 z3="0.652248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.668855"
                                 y3="-0.656578"
                                 z3="-1.809536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.891525"
                                 y3="0.056868"
                                 z3="-0.838786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.470024"
                                 y3="-1.64353"
                                 z3="-0.536378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.263005"
                                 y3="-2.272329"
                                 z3="-1.203943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.867914"
                                 y3="-0.545997"
                                 z3="-1.573382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.387173"
                                 y3="-1.511362"
                                 z3="0.95248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.830635"
                                 y3="-1.062135"
                                 z3="1.859119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.238496"
                                 y3="0.647851"
                                 z3="1.544149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.517993"
                                 y3="-0.608649"
                                 z3="1.490399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.025036"
                                 y3="-1.675871"
                                 z3="-0.761893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.543881"
                                 y3="-0.175433"
                                 z3="-1.469971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.171855"
                                 y3="2.169717"
                                 z3="-1.422922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.93095"
                                 y3="1.551183"
                                 z3="2.355628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 13 N 1 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.1441999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H13NO4S/c1-2-5(7(11)12)13-3-4(8)6(9)10/h4-5,9,11H,2-3,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,9,10,7,13,12,6,3,5,2,4,1/CRV:6.3,7.3,10.1,12.1/rA:26SOOO1O1NCCCCCC3C3HHHHHHHHHHHHH/rB:;;;;;s1;s7;s1;s6s9;s8;s2s4s7;s3s5s10;s7;s8;s8;s9;s9;s10;s11;s11;s11;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0529599 0.4571235 0.4198762</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= 5886 NPrTT= 29231 LenC2= 5480 LenP2D= 17985.</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= 164 RedAO= T EigKep= 4.45D-03 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 159 159 159 159 159 MxSgAt= 26 MxSgA2= 26.</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">-1027.04334247322</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.91462739158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.128715081647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.26406076965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.349433378073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.20028176368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.063779005964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.38257212554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.182290361860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.41919972968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036627604135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.41977048178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000570752103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.42015808611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000387604323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.42020586558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047779469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.42020816599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002300416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.42033746757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000129301576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.42033774727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000279701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.42033765393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000093337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.42033785505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000201122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.42033788187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.42033788210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.42033788219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.42033788221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.42033788221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-1027.42033788</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">1.023455266402e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.378330074627e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.348631223948e+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=93884725.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101530 IEndB=      101530 NGot=   402653184 MDV=   311014440</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014440 LenY=   310987103</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=  13530 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 402652756 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=93790958.</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= 13530 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 7.40D-15 1.23D-09 XBig12= 1.57D+02 3.88D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 7.40D-15 1.23D-09 XBig12= 6.03D+01 1.42D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 7.40D-15 1.23D-09 XBig12= 1.68D-01 6.37D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 7.40D-15 1.23D-09 XBig12= 9.43D-05 8.03D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 4 Test12= 7.40D-15 1.23D-09 XBig12= 7.79D-09 1.06D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 7.40D-15 1.23D-09 XBig12= 1.37D-12 1.88D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 7.40D-15 1.23D-09 XBig12= 3.25D-16 1.76D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 368 with 81 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 114.32 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">136.894 7.457 105.763 8.900 -0.185 100.288</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">206.386 23.326 197.784 20.829 -13.797 198.199</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">PT1043.599S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-20T17:59:53.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-88.08700 -18.82035 -18.80350 -18.77657 -18.76381 -13.99616 -10.04776 -10.03612 -9.96562 -9.95253 -9.93188 -9.90917 -9.87568 -7.68725 -5.71078 -5.70612 -5.69607 -1.02776 -1.00992 -0.94609 -0.93199 -0.82937 -0.75424 -0.70902 -0.66324 -0.63945 -0.58927 -0.57067 -0.53881 -0.50556 -0.49647 -0.45470 -0.44168 -0.43131 -0.42403 -0.41922 -0.40499 -0.39722 -0.38634 -0.37435 -0.36814 -0.35577 -0.34198 -0.33750 -0.32822 -0.31641 -0.30341 -0.30068 -0.28692 -0.27711 -0.26692 -0.24449 -0.23102 -0.20567 -0.19324</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.06885 -0.06243 0.00138 0.01618 0.03434 0.05619 0.06766 0.09688 0.10658 0.10888 0.12239 0.12649 0.13137 0.14694 0.16057 0.16107 0.16330 0.17093 0.18221 0.18422 0.18643 0.19314 0.21039 0.21717 0.22908 0.23719 0.25899 0.27747 0.28639 0.29111 0.29603 0.30974 0.32396 0.34745 0.35722 0.36778 0.37581 0.38711 0.38766 0.40004 0.42363 0.43961 0.45353 0.46808 0.47721 0.48833 0.50030 0.50973 0.51480 0.52924 0.56415 0.57779 0.60101 0.60967 0.64196 0.67749 0.68234 0.71808 0.72476 0.75380 0.76834 0.77898 0.80095 0.80553 0.83549 0.84768 0.86140 0.91723 0.92639 0.93924 0.94725 0.96835 0.97800 0.98158 1.00003 1.02276 1.06332 1.07217 1.09390 1.10167 1.11908 1.14653 1.19262 1.20489 1.22622 1.26254 1.30334 1.42263 1.58994 1.66630 1.71574 1.71956 5.16550 5.17723 5.31371 7.43446 22.36971 22.38266 22.52832 22.55578 22.61297 22.62240 22.65071 31.44925 41.44166 41.47729 41.53763 41.55209 191.67237</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">S O O O O N C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">0.159144 -0.439670 -0.391886 -0.218990 -0.286132 -0.590934 -0.488167 -0.368610 -0.684856 -0.159229 -0.685641 0.251238 0.261091 0.304819 0.215272 0.222383 0.269355 0.300750 0.262192 0.224025 0.265189 0.208009 0.294293 0.293995 0.400159 0.382200</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">S O O O O N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">0.159144 -0.039511 -0.009686 -0.218990 -0.286132 -0.002647 -0.183348 0.069045 -0.114750 0.102964 0.011582 0.251238 0.261091</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">-5.47242904e-01 -8.34035751e-01 -6.86314139e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.36893555e+02 7.45709038e+00 1.05763419e+02 8.89963710e+00 -1.85427035e-01 1.00288177e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.8598 -9.9513 -0.0001 0.0009 0.0014 9.6423 21.8448 49.1357 52.7925</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="72">21.2662 49.1098 52.5429 72.0824 98.3539 111.9836 133.5596 171.9597 194.9339 196.6151 216.6959 230.5356 252.3136 267.9604 275.3047 329.2826 355.2207 429.4333 452.3442 473.6568 522.2028 584.5021 609.1195 624.2030 650.1418 681.6823 725.1527 732.3886 751.6519 764.7465 838.2570 906.9505 910.8771 1019.8317 1028.5619 1051.3860 1077.8339 1083.7009 1107.2262 1117.4047 1126.4012 1179.7342 1181.5483 1249.9895 1259.0721 1270.7433 1277.5036 1327.7123 1339.8820 1363.8966 1395.1677 1397.0228 1429.5299 1455.8152 1473.3014 1493.8327 1608.0597 1656.7153 1659.9947 2981.2325 2993.2830 3022.0974 3037.8786 3065.5656 3069.3461 3081.2465 3107.6068 3113.7994 3495.1304 3503.9354 3509.1435 3652.6039</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">6.9973 5.2659 5.1360 5.7213 4.9971 2.5697 3.2970 4.0513 1.6365 2.2374 3.1754 2.8721 3.2906 1.7728 2.5631 4.3375 4.8041 1.6181 3.9625 3.5601 1.6393 2.7851 2.5006 1.3793 4.7531 4.4507 4.5006 4.0843 3.0928 1.9269 2.0852 2.3341 1.7542 4.9493 2.5835 1.4639 2.4942 1.4987 1.7626 1.9921 1.9214 1.3323 1.2365 1.3155 1.4511 1.3696 1.2316 1.7537 1.2302 1.5023 1.2217 1.7606 1.1165 1.0763 1.0413 1.0525 1.2987 3.8678 7.8817 1.0608 1.0375 1.0569 1.0998 1.0862 1.0878 1.0995 1.1078 1.0996 1.0637 1.0638 1.0443 1.1014</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0019 0.0075 0.0084 0.0175 0.0285 0.0190 0.0347 0.0706 0.0366 0.0510 0.0879 0.0899 0.1234 0.0750 0.1145 0.2771 0.3572 0.1758 0.4777 0.4706 0.2634 0.5606 0.5466 0.3166 1.1837 1.2186 1.3944 1.2908 1.0295 0.6639 0.8633 1.1312 0.8575 3.0328 1.6103 0.9534 1.7072 1.0370 1.2732 1.4655 1.4363 1.0925 1.0171 1.2110 1.3553 1.3031 1.1843 1.8215 1.3012 1.6466 1.4011 2.0245 1.3443 1.3440 1.3317 1.3837 1.9786 6.2548 12.7962 5.5546 5.4767 5.6873 5.9799 6.0144 6.0379 6.1503 6.3032 6.2816 7.6562 7.6951 7.5766 8.6575</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">4.3321 1.7406 7.6416 1.1961 5.7348 0.6340 42.2522 10.9686 16.0333 11.4958 0.6413 23.6057 8.7266 1.9039 24.6890 1.5537 10.5053 124.5352 51.9874 109.4385 130.2414 15.3179 108.4916 191.1713 33.4149 2.5215 47.3015 29.5191 7.6647 11.1139 3.9911 25.8197 1.9992 92.8917 146.0651 20.6365 157.0273 59.8122 10.9019 8.6867 18.9313 5.8083 7.6626 3.8507 6.7315 6.1733 1.2158 23.4744 4.4247 14.8924 27.3679 8.3123 19.7717 8.7347 15.9053 13.1030 117.5102 140.5066 200.0409 29.5140 25.9108 21.8566 15.4574 10.0915 6.3727 51.4827 2.9363 13.5271 24.7369 55.5326 17.9804 14.3735</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">16 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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         </module>
      </module>
   </module>
</module>
