<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216827</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Nov-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="0.14276"
                        y3="0.39626"
                        z3="-1.84307"/>
                  <atom elementType="S"
                        id="a2"
                        x3="3.58602"
                        y3="0.33076"
                        z3="-2.31029"/>
                  <atom elementType="P"
                        id="a3"
                        x3="2.07905"
                        y3="0.17641"
                        z3="-1.14193"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.01306"
                        y3="1.23669"
                        z3="0.12944"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.88703"
                        y3="-1.26904"
                        z3="-0.3548"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.45729"
                        y3="0.50369"
                        z3="-1.91069"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.21605"
                        y3="0.03465"
                        z3="0.18925"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.63549"
                        y3="0.12557"
                        z3="-0.25753"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.96564"
                        y3="-0.34897"
                        z3="1.60007"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.20197"
                        y3="0.23823"
                        z3="-0.74429"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.77036"
                        y3="0.12903"
                        z3="-0.27626"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.26339"
                        y3="1.45611"
                        z3="0.15053"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.70676"
                        y3="-1.84832"
                        z3="1.74526"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.25589"
                        y3="1.85244"
                        z3="0.58804"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.07361"
                        y3="-2.07792"
                        z3="-0.08814"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.79225"
                        y3="2.74783"
                        z3="1.72295"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.49821"
                        y3="-3.32303"
                        z3="0.56266"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.6631"
                        y3="0.01977"
                        z3="-1.37178"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.20505"
                        y3="-0.72891"
                        z3="0.16702"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.10608"
                        y3="0.23462"
                        z3="2.00062"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.84826"
                        y3="-0.05353"
                        z3="2.21332"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.54128"
                        y3="-0.86316"
                        z3="0.1685"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.51137"
                        y3="0.89894"
                        z3="0.48044"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.29863"
                        y3="1.52325"
                        z3="-0.20439"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.71582"
                        y3="2.30339"
                        z3="-0.28569"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.27312"
                        y3="1.59934"
                        z3="1.23577"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.54647"
                        y3="-2.44367"
                        z3="1.36476"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.81563"
                        y3="-2.1688"
                        z3="1.1904"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.55743"
                        y3="-2.12328"
                        z3="2.79566"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.95088"
                        y3="1.06678"
                        z3="0.93481"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.70736"
                        y3="2.43381"
                        z3="-0.24014"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.58851"
                        y3="-2.31053"
                        z3="-1.0414"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.74567"
                        y3="-1.52515"
                        z3="0.59272"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.62411"
                        y3="3.32535"
                        z3="2.14155"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.33518"
                        y3="2.16479"
                        z3="2.53252"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.02764"
                        y3="3.45709"
                        z3="1.37441"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.28081"
                        y3="-4.05931"
                        z3="0.77778"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.75515"
                        y3="-3.7991"
                        z3="-0.09336"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.98324"
                        y3="-3.08307"
                        z3="1.5014"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
               </bondArray>
               <formula concise="C10H22NO3PS2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">277.21566099999984</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/C10H22NO3PS2/c1-5-11(6-2)10(12)9-17-15(16,13-7-3)14-8-4/h5-9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,16,17,8,9,14,15,11,10,7,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:10.3,12.1,15.4,16.1/rA:39SS1P4OOO1NCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s7;s7;s6s7;s1s10;s8;s9;s4;s5;s14;s15;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/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-4863.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=000216827.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000216827</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">32 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">3 11 3 4 5 14 15 10 8 9 10 12 18 19 13 20 21 11 22 23 24 25 26 27 28 29 16 30 31 17 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">2.071 1.8331 1.9131 1.6568 1.657 1.4609 1.4606 1.2232 1.4909 1.4833 1.3933 1.5268 1.1196 1.1112 1.5284 1.1135 1.1146 1.5101 1.1112 1.1102 1.0965 1.0991 1.0947 1.0974 1.0976 1.096 1.5181 1.1048 1.108 1.5182 1.1081 1.1049 1.0958 1.0974 1.0996 1.0958 1.0996 1.0973</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">3 1 1 1 2 2 4 3 3 8 8 9 7 7 7 12 12 18 7 7 7 13 13 20 6 6 7 1 1 1 10 10 22 8 8 8 24 24 25 9 9 9 27 27 28 4 4 4 16 16 30 5 5 5 17 17 32 14 14 14 34 34 35 15 15 15 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 3 3 3 3 3 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">11 2 4 5 4 5 5 14 15 9 10 10 12 18 19 18 19 19 13 20 21 20 21 21 7 11 11 10 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 16 30 31 30 31 31 17 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">99.2582 121.4098 98.8944 98.3416 116.6409 116.8572 100.9007 118.4737 118.4027 117.4858 118.8976 123.5172 111.3831 108.419 109.0633 109.7673 110.9294 107.153 111.8785 109.689 108.7277 110.4387 109.9907 105.9284 121.2459 120.6053 118.1482 101.349 111.691 111.4257 112.5856 112.474 107.3576 110.802 111.1514 112.4968 107.1406 107.7282 107.2795 111.6931 112.0812 111.1136 106.7122 107.4846 107.4943 102.9123 109.5112 109.4607 112.1427 111.9465 110.5739 102.9763 109.6747 109.2434 111.8826 112.1283 110.6399 111.3819 111.4286 110.8447 108.3234 107.9996 106.6729 111.3781 110.8204 111.4235 107.9877 108.3102 106.7337</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">11 11 11 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 7 7 7 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 6 6 6 7 7 7 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">3 3 3 11 11 11 4 4 4 5 5 5 14 14 14 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">2 4 5 10 22 23 14 14 14 15 15 15 16 30 31 17 32 33 12 18 19 12 18 19 13 20 21 13 20 21 6 11 6 11 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 22 23 1 22 23 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">179.6695 -51.4762 51.0217 -178.3494 -58.256 61.8097 -154.4034 -22.4398 105.2457 158.7466 27.0902 -100.4537 179.3123 -61.2495 60.1242 -177.1981 -57.951 63.4698 81.1089 -158.0132 -41.656 -102.3863 18.4917 134.8489 95.4067 -141.6801 -26.2705 -80.9229 41.9904 157.3999 0.8729 -179.4206 177.1536 -3.14 178.5771 59.5628 -60.7656 58.4921 -60.5222 179.1494 -59.7354 -178.7497 60.9219 -58.0424 61.6511 -178.0575 179.4709 -60.8356 59.4558 62.9053 -177.4012 -57.1098 -2.6997 -122.1569 116.3935 177.5919 58.1347 -63.3149 -177.0812 61.8308 -56.8048 65.3231 -55.7649 -174.4005 -59.6369 179.275 60.6394 177.1023 56.8599 -61.8327 59.3998 -60.8426 -179.5352 -65.5871 174.1705 55.4779</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">193</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 12561 NPrTT= 59760 LenC2= 10792 LenP2D= 31835.</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= 238 RedAO= T EigKep= 3.32D-03 NBF= 238</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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 30 out of a maximum of 193</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="111">0.00145 0.00212 0.00279 0.00368 0.00400 0.00432 0.00499 0.00530 0.00556 0.00604 0.00828 0.00895 0.00970 0.01293 0.01962 0.03828 0.04184 0.04424 0.05352 0.05402 0.05454 0.05532 0.05541 0.05543 0.05612 0.05628 0.05647 0.05694 0.05704 0.05775 0.05800 0.05859 0.06630 0.06966 0.09486 0.09545 0.09987 0.11069 0.11207 0.11513 0.11726 0.12839 0.12948 0.13234 0.13502 0.13643 0.14645 0.14957 0.15263 0.15937 0.15988 0.16001 0.16014 0.16024 0.16037 0.16047 0.16060 0.16100 0.16309 0.16336 0.16960 0.19122 0.21915 0.22047 0.22571 0.23290 0.23344 0.23961 0.24263 0.25019 0.25269 0.26453 0.27767 0.28810 0.29740 0.29777 0.30261 0.30622 0.31396 0.31860 0.32238 0.32378 0.32502 0.32596 0.32674 0.32852 0.32910 0.33176 0.33283 0.33614 0.33738 0.33776 0.33805 0.33972 0.33977 0.34015 0.34080 0.34133 0.34168 0.34176 0.34180 0.34418 0.35411 0.35848 0.37188 0.38472 0.39131 0.41211 0.45478 0.48118 0.95854</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.05560693D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00249748 0.00000194 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000085 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="183">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="183">4.30671 3.59956 3.90552 3.32130 3.28638 2.81530 2.82496 2.41025 2.80691 2.79889 2.61449 2.91597 2.08425 2.09039 2.92050 2.08581 2.09118 2.89177 2.07965 2.08509 2.08884 2.08447 2.08957 2.08741 2.08693 2.08896 2.88470 2.09156 2.09325 2.88280 2.09184 2.09021 2.08958 2.08495 2.08531 2.08977 2.08436 2.08566 1.65337 2.05607 1.82988 1.74666 2.01680 2.07184 1.68666 2.05376 2.05436 2.05417 2.06403 2.16491 1.96226 1.87725 1.88390 1.91402 1.93291 1.89129 1.97559 1.91183 1.87944 1.91994 1.91661 1.85625 2.13509 2.10506 2.04304 1.84850 1.88508 1.88299 1.97723 1.96280 1.90275 1.92319 1.92203 1.94861 1.88877 1.88429 1.89545 1.93929 1.93941 1.92533 1.88353 1.88522 1.88922 1.85595 1.90183 1.90076 1.95436 1.94915 1.90034 1.85220 1.89830 1.89395 1.95298 1.95670 1.90737 1.91459 1.93237 1.93687 1.89308 1.89136 1.89451 1.91486 1.93125 1.93515 1.89454 1.89064 1.89643 3.08330 -0.92903 0.81114 3.11950 -1.04026 1.01417 -1.55729 0.73647 2.94039 3.06441 0.80239 -1.36144 -3.04153 -0.93193 1.13884 -2.99359 -0.88967 1.18362 1.56474 -2.60959 -0.57230 -1.58968 0.51918 2.55647 1.47891 -2.65473 -0.64302 -1.64904 0.50050 2.51221 -0.00181 3.14001 3.12608 -0.01529 -3.11877 1.08207 -1.02499 1.07683 -1.00552 -3.11258 -1.00965 -3.09199 1.08413 -1.01420 1.08331 -3.10449 3.12393 -1.06174 1.03364 1.08671 -3.09896 -1.00358 -0.12481 -2.18790 1.92787 3.01656 0.95347 -1.21394 -3.13819 1.05628 -1.04876 1.06952 -1.01920 -3.12424 -1.06689 3.12758 1.02253 -3.13917 1.05402 -1.05155 1.07589 -1.01411 -3.11968 -1.07427 3.11892 1.01334</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="183">0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="183">-0.00008 -0.00006 -0.00006 -0.00002 0.00021 0.00007 0.00006 0.00003 0.00003 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00022 0.00000 0.00004 0.00018 0.00006 -0.00006 -0.00001 -0.00024 0.00002 -0.00007 0.00005 -0.00002 0.00005 -0.00002 -0.00001 -0.00002 0.00003 -0.00005 0.00005 -0.00001 0.00004 -0.00002 0.00000 -0.00004 0.00008 -0.00004 0.00017 -0.00005 -0.00003 0.00007 -0.00023 0.00007 -0.00001 -0.00003 -0.00003 0.00004 0.00001 0.00002 -0.00007 0.00000 0.00000 0.00001 0.00003 0.00003 0.00004 -0.00003 -0.00006 0.00002 0.00002 0.00000 -0.00005 -0.00004 0.00002 -0.00001 0.00003 0.00004 -0.00001 -0.00002 0.00011 -0.00006 -0.00004 0.00002 -0.00003 -0.00003 0.00001 -0.00001 0.00003 0.00003 -0.00009 -0.00002 -0.00007 0.00030 0.00046 0.00050 -0.00003 -0.00018 -0.00005 0.00145 0.00166 0.00144 -0.00018 -0.00015 -0.00020 -0.00140 -0.00146 -0.00142 0.00025 0.00026 0.00031 0.00025 0.00025 0.00030 0.00014 0.00018 0.00020 0.00014 0.00019 0.00021 0.00003 -0.00005 0.00003 -0.00005 0.00014 0.00011 0.00013 0.00010 0.00007 0.00008 0.00008 0.00005 0.00007 0.00026 0.00022 0.00026 0.00020 0.00016 0.00021 0.00020 0.00016 0.00020 -0.00113 -0.00122 -0.00119 -0.00105 -0.00114 -0.00111 -0.00063 -0.00053 -0.00061 -0.00063 -0.00053 -0.00061 -0.00066 -0.00056 -0.00064 -0.00033 -0.00028 -0.00030 -0.00025 -0.00020 -0.00022 -0.00031 -0.00026 -0.00029</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="183">-0.00009 0.00000 -0.00009 -0.00003 0.00025 0.00001 0.00004 0.00001 0.00003 -0.00002 0.00003 0.00004 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00010 -0.00022 0.00003 0.00002 0.00014 0.00009 -0.00004 -0.00004 -0.00025 0.00003 -0.00006 0.00003 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00003 -0.00004 -0.00001 0.00002 0.00004 0.00000 -0.00001 -0.00001 0.00010 -0.00009 0.00019 -0.00005 -0.00005 0.00013 -0.00028 0.00008 -0.00002 -0.00004 -0.00001 0.00003 0.00001 0.00003 -0.00007 0.00000 0.00002 -0.00001 0.00004 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00006 -0.00005 0.00004 0.00000 -0.00005 -0.00001 0.00007 -0.00003 -0.00001 0.00003 -0.00001 -0.00004 0.00001 -0.00001 0.00003 0.00002 -0.00022 -0.00018 -0.00020 0.00077 0.00100 0.00104 -0.00045 -0.00062 -0.00047 0.00185 0.00207 0.00188 -0.00067 -0.00068 -0.00067 -0.00152 -0.00160 -0.00159 0.00050 0.00045 0.00049 0.00077 0.00072 0.00076 0.00034 0.00036 0.00035 0.00006 0.00008 0.00006 -0.00002 -0.00011 0.00027 0.00018 -0.00010 -0.00010 -0.00010 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00010 0.00008 0.00002 0.00007 0.00009 0.00004 0.00009 0.00009 0.00003 0.00008 -0.00190 -0.00202 -0.00200 -0.00181 -0.00194 -0.00192 -0.00058 -0.00051 -0.00058 -0.00055 -0.00048 -0.00055 -0.00059 -0.00052 -0.00059 -0.00038 -0.00033 -0.00034 -0.00032 -0.00027 -0.00028 -0.00031 -0.00026 -0.00027</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="183">4.30662 3.59956 3.90543 3.32127 3.28662 2.81531 2.82501 2.41026 2.80694 2.79887 2.61452 2.91601 2.08425 2.09039 2.92054 2.08580 2.09119 2.89176 2.07962 2.08511 2.08883 2.08446 2.08957 2.08741 2.08693 2.08896 2.88467 2.09156 2.09325 2.88281 2.09184 2.09021 2.08959 2.08496 2.08529 2.08977 2.08435 2.08565 1.65347 2.05585 1.82990 1.74668 2.01694 2.07193 1.68663 2.05372 2.05411 2.05420 2.06398 2.16494 1.96226 1.87725 1.88390 1.91399 1.93292 1.89131 1.97555 1.91182 1.87946 1.91998 1.91661 1.85623 2.13508 2.10515 2.04295 1.84869 1.88503 1.88294 1.97736 1.96251 1.90283 1.92318 1.92199 1.94861 1.88881 1.88430 1.89548 1.93921 1.93941 1.92534 1.88352 1.88525 1.88925 1.85593 1.90180 1.90076 1.95437 1.94916 1.90036 1.85218 1.89828 1.89400 1.95293 1.95673 1.90737 1.91455 1.93235 1.93694 1.89305 1.89135 1.89454 1.91485 1.93121 1.93517 1.89453 1.89067 1.89645 3.08308 -0.92921 0.81094 3.12028 -1.03926 1.01520 -1.55774 0.73585 2.93992 3.06626 0.80446 -1.35956 -3.04219 -0.93261 1.13817 -2.99511 -0.89127 1.18203 1.56524 -2.60913 -0.57181 -1.58891 0.51990 2.55722 1.47926 -2.65437 -0.64267 -1.64899 0.50057 2.51227 -0.00183 3.13991 3.12635 -0.01511 -3.11886 1.08197 -1.02510 1.07675 -1.00560 -3.11267 -1.00974 -3.09209 1.08403 -1.01412 1.08334 -3.10442 3.12402 -1.06171 1.03372 1.08680 -3.09893 -1.00350 -0.12670 -2.18993 1.92587 3.01475 0.95153 -1.21586 -3.13877 1.05577 -1.04935 1.06897 -1.01967 -3.12480 -1.06748 3.12706 1.02194 -3.13955 1.05368 -1.05190 1.07557 -1.01438 -3.11996 -1.07458 3.11866 1.01308</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">0.000041 0.000007 0.007452 0.002498</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">-5.773556e-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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">3 11 3 4 5 14 15 10 8 9 10 12 18 19 13 20 21 11 22 23 24 25 26 27 28 29 16 30 31 17 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">2.279 1.9048 2.0667 1.7576 1.7391 1.4898 1.4949 1.2754 1.4854 1.4811 1.3835 1.5431 1.1029 1.1062 1.5455 1.1038 1.1066 1.5303 1.1005 1.1034 1.1054 1.1031 1.1058 1.1046 1.1044 1.1054 1.5265 1.1068 1.1077 1.5255 1.107 1.1061 1.1058 1.1033 1.1035 1.1059 1.103 1.1037</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">3 1 1 1 2 2 4 3 3 8 8 9 7 7 7 12 12 18 7 7 7 13 13 20 6 6 7 1 1 1 10 10 22 8 8 8 24 24 25 9 9 9 27 27 28 4 4 4 16 16 30 5 5 5 17 17 32 14 14 14 34 34 35 15 15 15 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 3 3 3 3 3 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">11 2 4 5 4 5 5 14 15 9 10 10 12 18 19 18 19 19 13 20 21 20 21 21 7 11 11 10 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 16 30 31 30 31 31 17 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">94.7311 117.8044 104.8442 100.0762 115.554 118.7079 96.6387 117.6718 117.7062 117.6953 118.2603 124.04 112.4294 107.5584 107.9397 109.6655 110.7477 108.3627 113.1929 109.54 107.684 110.0044 109.8134 106.355 122.3317 120.6109 117.0574 105.9112 108.0071 107.8876 113.287 112.4601 109.0197 110.1909 110.1245 111.6474 108.2188 107.9618 108.6013 111.1129 111.12 110.3131 107.9184 108.015 108.2443 106.3382 108.9666 108.9053 111.9764 111.678 108.8813 106.1233 108.7646 108.5153 111.8976 112.1105 109.2842 109.6981 110.7164 110.9746 108.4654 108.3672 108.5475 109.7132 110.6527 110.876 108.5492 108.3259 108.6572</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="75">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">11 11 11 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 7 7 7 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 6 6 6 7 7 7 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">3 3 3 11 11 11 4 4 4 5 5 5 14 14 14 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">2 4 5 10 22 23 14 14 14 15 15 15 16 30 31 17 32 33 12 18 19 12 18 19 13 20 21 13 20 21 6 11 6 11 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 22 23 1 22 23 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">176.6599 -53.2295 46.4751 178.7344 -59.6025 58.1076 -89.2259 42.1963 168.4719 175.5775 45.9736 -78.0045 -174.2666 -53.3957 65.2506 -171.5199 -50.9744 67.8162 89.6532 -149.5183 -32.7904 -91.0817 29.7468 146.4747 84.7355 -152.1049 -36.8421 -94.4833 28.6763 143.9391 -0.1036 179.9094 179.1111 -0.8759 -178.6922 61.9981 -58.7279 61.6978 -57.612 -178.338 -57.8484 -177.1582 62.1158 -58.1094 62.0693 -177.8741 178.9878 -60.8334 59.2232 62.2641 -177.5572 -57.5006 -7.1509 -125.3575 110.459 172.8363 54.6296 -69.5538 -179.805 60.5204 -60.0898 61.2788 -58.3958 -179.006 -61.1286 179.1969 58.5866 -179.8611 60.3907 -60.2496 61.6438 -58.1044 -178.7447 -61.5511 178.7008</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.142755"
                                 y3="0.396261"
                                 z3="-1.843072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.586018"
                                 y3="0.330762"
                                 z3="-2.310285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="2.079052"
                                 y3="0.176414"
                                 z3="-1.141934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.013056"
                                 y3="1.236694"
                                 z3="0.129438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.887032"
                                 y3="-1.269044"
                                 z3="-0.354796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.457292"
                                 y3="0.503689"
                                 z3="-1.910692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.216048"
                                 y3="0.034648"
                                 z3="0.189254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.635491"
                                 y3="0.125571"
                                 z3="-0.25753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.96564"
                                 y3="-0.348969"
                                 z3="1.600065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.201971"
                                 y3="0.238233"
                                 z3="-0.744292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.77036"
                                 y3="0.129027"
                                 z3="-0.276263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.263391"
                                 y3="1.456112"
                                 z3="0.150533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.706761"
                                 y3="-1.84832"
                                 z3="1.745258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.255886"
                                 y3="1.852438"
                                 z3="0.588044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.073609"
                                 y3="-2.07792"
                                 z3="-0.088138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.792245"
                                 y3="2.747831"
                                 z3="1.722946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.498214"
                                 y3="-3.323029"
                                 z3="0.56266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.663102"
                                 y3="0.019767"
                                 z3="-1.371782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.205055"
                                 y3="-0.728912"
                                 z3="0.167018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.106077"
                                 y3="0.234615"
                                 z3="2.000616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.848257"
                                 y3="-0.053528"
                                 z3="2.213323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.54128"
                                 y3="-0.863155"
                                 z3="0.168495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.511366"
                                 y3="0.898943"
                                 z3="0.480437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.298634"
                                 y3="1.523248"
                                 z3="-0.204389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.715818"
                                 y3="2.303389"
                                 z3="-0.285687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.273121"
                                 y3="1.599336"
                                 z3="1.235766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.546472"
                                 y3="-2.443669"
                                 z3="1.364757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.815631"
                                 y3="-2.168797"
                                 z3="1.190403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.557426"
                                 y3="-2.123284"
                                 z3="2.79566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.950883"
                                 y3="1.066783"
                                 z3="0.934811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.707358"
                                 y3="2.433807"
                                 z3="-0.240137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.588505"
                                 y3="-2.310534"
                                 z3="-1.041403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.745671"
                                 y3="-1.525146"
                                 z3="0.592721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.624105"
                                 y3="3.325347"
                                 z3="2.141551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.335176"
                                 y3="2.164788"
                                 z3="2.532518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.027635"
                                 y3="3.457088"
                                 z3="1.374411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.280808"
                                 y3="-4.059309"
                                 z3="0.777777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.755147"
                                 y3="-3.799103"
                                 z3="-0.093362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.983235"
                                 y3="-3.083074"
                                 z3="1.501397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                        </bondArray>
                        <formula concise="C10H22NO3PS2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">277.21566099999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H22NO3PS2/c1-5-11(6-2)10(12)9-17-15(16,13-7-3)14-8-4/h5-9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,16,17,8,9,14,15,11,10,7,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:10.3,12.1,15.4,16.1/rA:39SS1P4OOO1NCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s7;s7;s6s7;s1s10;s8;s9;s4;s5;s14;s15;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 3.475434 0.000000 2.071032 1.913064 0.000000 2.845198 3.040916 1.656785 0.000000 2.833850 3.044646 1.657048 2.555208 0.000000 2.603144 6.058975 4.612647 4.968243 4.943333 0.000000 3.942419 7.252826 5.461707 5.365820 5.295000 2.281553 0.000000 5.041711 8.476386 6.772728 6.751853 6.670661 2.760520 1.490873 0.000000 4.698157 7.660098 5.765718 5.428120 5.311915 3.648405 1.483325 2.542489 0.000000 2.594230 5.996809 4.299895 4.418912 4.375333 1.223170 1.393308 2.484280 2.534562 0.000000 1.833053 4.812065 2.978386 3.023065 3.003748 2.378544 2.491386 3.865178 2.927173 1.510128 0.000000 5.858682 9.253868 7.564362 7.279785 7.668793 3.609702 2.492724 1.526798 3.261766 3.414123 4.704321 0.000000 5.102352 7.797108 5.944698 5.865565 5.084164 4.354326 2.495213 3.409898 1.528448 3.287305 3.427258 4.471999 0.000000 4.209793 3.290106 2.680824 1.460851 3.536433 6.379907 6.734191 8.122247 6.676658 5.845424 4.464060 8.539706 7.112518 0.000000 4.217970 3.316964 2.679860 3.486944 1.460600 6.370029 6.640759 8.019619 6.504754 5.798866 4.436452 9.058251 6.068503 3.992263 0.000000 5.026546 4.768569 3.915146 2.330223 4.612126 6.767358 6.768542 8.122179 6.538999 6.109627 4.852538 8.308688 7.166880 1.518122 5.162079 0.000000 5.016857 4.773607 3.915027 4.605880 2.331121 6.731885 6.638239 7.965884 6.306738 6.040070 4.827428 9.124284 5.537605 5.230695 1.518194 6.187735 0.000000 4.843565 8.308158 6.747889 6.950227 6.752744 2.321681 2.128619 1.119605 3.442269 2.549242 4.045434 2.177355 4.127100 8.361218 8.118173 8.520673 8.136387 0.000000 5.822847 9.194722 7.455950 7.481052 7.131741 3.658741 2.130649 1.111209 2.685695 3.283956 4.538621 2.185865 3.159967 8.855967 8.391734 8.858073 8.137956 1.795032 0.000000 4.456154 7.140942 5.233958 4.633867 4.873795 3.936252 2.133789 3.392499 1.113490 2.746585 2.641868 3.857913 2.182807 5.776102 6.044821 5.512433 5.993667 4.237641 3.727483 0.000000 5.708312 8.710864 6.814955 6.353128 6.400489 4.387798 2.122338 2.599409 1.114623 3.397480 3.962930 2.921767 2.177929 7.532801 7.570146 7.223874 7.327484 3.677271 2.546450 1.778612 0.000000 2.469906 4.960280 3.108708 3.306890 2.516998 3.140443 2.821500 4.233396 2.862045 2.191833 1.111176 5.260956 2.854127 4.687103 3.822164 5.154408 3.929996 4.487919 4.665707 2.647708 3.971513 0.000000 2.465615 4.989941 3.140764 2.570989 3.339176 3.108111 2.854312 4.260412 2.972257 2.189668 1.110155 4.795937 3.737243 3.887534 4.694362 3.984478 5.185497 4.630397 4.977837 2.301169 3.878780 1.789746 0.000000 6.741430 10.176599 8.536895 8.323325 8.650124 4.325145 3.445754 2.173101 4.227304 4.327286 5.701827 1.096451 5.298127 9.592975 10.040959 9.373276 10.072701 2.509627 2.531024 4.909191 3.786278 6.243484 5.860991 0.000000 5.446863 8.769877 7.171293 6.825534 7.507642 3.313684 2.760809 2.179481 3.695157 3.285516 4.504950 1.099092 5.039617 8.032112 8.939243 7.784802 9.187956 2.529291 3.104697 4.039524 3.542989 5.259282 4.498537 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.5869 0.7838 3.0612</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.4777 3.1828 -14.6605 0.5869 0.7838 3.0612</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-134.3189 -24.7657 169.8401 -2.4010 -15.6927 100.6810 -33.5829 -13.1946 49.6279 5.3390</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6247.8674 -1659.1327 -1607.9051 25.0578 478.5118 29.0763 75.5858 367.1762 76.9223 -1296.5156 -1439.6230 -547.0161 46.4132 134.5394 23.5254</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"
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                                 x3="0.233251"
                                 y3="0.512946"
                                 z3="-2.003467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.927103"
                                 y3="0.148717"
                                 z3="-2.289957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
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                                 x3="2.25848"
                                 y3="0.030624"
                                 z3="-1.076259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="2.320889"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
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                                 y3="-1.48597"
                                 z3="-0.3097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.538162"
                                 y3="0.932078"
                                 z3="-1.884396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-3.173603"
                                 y3="0.020284"
                                 z3="0.163353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-4.603339"
                                 y3="0.281404"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.854388"
                                 y3="-0.632957"
                                 z3="1.453725">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.225101"
                                 y3="0.385629"
                                 z3="-0.775271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.760693"
                                 y3="0.10595"
                                 z3="-0.430343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.072195"
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                                 z3="0.365745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.949443"
                                 y3="-2.174394"
                                 z3="1.395512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.874461"
                                 y3="2.371194"
                                 z3="0.295887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.008911"
                                 y3="-2.220815"
                                 z3="0.353584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.942423"
                                 y3="2.90913"
                                 z3="1.722861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.449441"
                                 y3="-3.586292"
                                 z3="0.740443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.723765"
                                 y3="0.22927"
                                 z3="-1.238259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.20296"
                                 y3="-0.528924"
                                 z3="0.312338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.845264"
                                 y3="-0.328999"
                                 z3="1.7817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.559367"
                                 y3="-0.242042"
                                 z3="2.211859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.568451"
                                 y3="-0.945649"
                                 z3="-0.169012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.388226"
                                 y3="0.75237"
                                 z3="0.382593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.144282"
                                 y3="1.806489"
                                 z3="0.139509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.502305"
                                 y3="2.462848"
                                 z3="-0.13264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.937861"
                                 y3="1.759316"
                                 z3="1.458862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.958829"
                                 y3="-2.499396"
                                 z3="1.086186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.222893"
                                 y3="-2.590976"
                                 z3="0.675663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.739889"
                                 y3="-2.60962"
                                 z3="2.389815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.873915"
                                 y3="2.324957"
                                 z3="-0.177369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.204528"
                                 y3="2.982304"
                                 z3="-0.340296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.850515"
                                 y3="-2.306681"
                                 z3="-0.360333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.336283"
                                 y3="-1.639817"
                                 z3="1.236029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.345255"
                                 y3="3.938865"
                                 z3="1.714201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.60193"
                                 y3="2.281117"
                                 z3="2.34571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.940457"
                                 y3="2.931593"
                                 z3="2.184668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.234318"
                                 y3="-4.182577"
                                 z3="1.241777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.109468"
                                 y3="-4.135012"
                                 z3="-0.153939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.597855"
                                 y3="-3.480143"
                                 z3="1.434451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                        </bondArray>
                        <formula concise="C10H22NO3PS2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">277.21566099999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H22NO3PS2/c1-5-11(6-2)10(12)9-17-15(16,13-7-3)14-8-4/h5-9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,16,17,8,9,14,15,11,10,7,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:10.3,12.1,15.4,16.1/rA:39SS1P4OOO1NCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s7;s7;s6s7;s1s10;s8;s9;s4;s5;s14;s15;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 3.722805 0.000000 2.279013 2.066715 0.000000 3.214848 3.239450 1.757556 0.000000 3.099215 3.278501 1.739075 2.611533 0.000000 2.805456 6.525165 4.947068 5.367038 5.284318 0.000000 4.067491 7.513671 5.571739 5.584444 5.302813 2.329899 0.000000 5.187194 8.797431 6.929512 6.981246 6.730404 2.778534 1.485354 0.000000 4.774808 7.785550 5.743046 5.526798 5.131715 3.700322 1.481109 2.538684 0.000000 2.751031 6.340348 4.507673 4.732907 4.543486 1.275449 1.383528 2.463017 2.530207 0.000000 1.904807 5.043354 3.088412 3.310591 3.093254 2.440523 2.486353 3.857356 2.911917 1.530257 0.000000 5.922676 9.503997 7.646899 7.423351 7.668884 3.466300 2.517206 1.543066 3.370887 3.321667 4.651861 0.000000 5.376281 8.140418 6.172052 6.229174 5.175869 4.536201 2.526871 3.336737 1.545462 3.433758 3.650253 4.502650 0.000000 3.964354 3.568479 2.782172 1.489792 4.026922 6.010090 6.490256 7.776727 6.571547 5.576323 4.344316 7.978667 7.469231 0.000000 4.553397 3.666888 2.770663 3.285471 1.494905 6.761605 6.578920 8.028337 6.173320 5.955060 4.498698 8.964930 6.048946 4.594339 0.000000 5.192960 4.969123 4.072916 2.414378 4.955650 6.852580 6.941417 8.205211 6.798664 6.269930 5.119294 8.224028 7.788675 1.526515 5.309960 0.000000 5.407799 5.031610 4.052031 4.592734 2.414239 7.223686 6.705151 8.092066 6.112411 6.318615 5.030741 9.178536 5.618765 5.989149 1.525514 6.587768 0.000000 5.023747 8.714934 6.986949 7.271352 6.894157 2.385014 2.100285 1.102938 3.388922 2.546003 4.046466 2.177844 3.982785 8.042045 8.266266 8.644092 8.362336 0.000000 6.000070 9.517835 7.610150 7.676381 7.182964 3.749842 2.107633 1.106188 2.613308 3.299538 4.548448 2.194099 2.993188 8.582290 8.384451 8.953048 8.251668 1.791323 0.000000 4.399612 7.080030 5.013779 4.585449 4.433426 3.938360 2.122623 3.418280 1.103761 2.681990 2.501721 4.046802 2.184911 5.636886 5.401990 5.780215 5.489870 4.209227 3.670575 0.000000 5.720397 8.744500 6.688304 6.277237 6.130857 4.381863 2.100954 2.628682 1.106606 3.331244 3.864571 3.052363 2.184586 7.203756 7.107109 7.241704 7.032414 3.671686 2.528217 1.769392 0.000000 2.476984 5.089798 3.125339 3.523924 2.519820 3.216856 2.798269 4.217422 2.820738 2.210054 1.100505 5.230901 3.102689 4.803251 3.833624 5.546597 4.111907 4.448636 4.678037 2.411594 3.887054 0.000000 2.477265 5.111652 3.107124 2.719677 3.267105 3.129498 2.888311 4.273804 3.024634 2.202103 1.103383 4.771244 4.018929 3.643245 4.514555 4.188216 5.196576 4.658079 4.982802 2.291248 3.793574 1.794440 0.000000 6.851170 10.492059 8.673996 8.508114 8.693181 4.226687 3.466415 2.186387 4.301333 4.267979 5.674469 1.105364 5.256612 9.037758 10.002297 9.289296 10.163429 2.530560 2.523908 5.073328 3.895241 6.225700 5.856828 0.000000 5.452303 9.003562 7.246679 6.999861 7.514644 3.044629 2.796280 2.183808 3.849181 3.148567 4.432072 1.103053 5.123538 7.389771 8.865183 7.685442 9.256411 2.502061 3.104775 4.303368 3.701654 5.205226 4.485181 1.789123 0.000000 6.346776 9.758856 7.823206 7.376503 7.762866 4.197648 2.795565 2.205129 3.172359 3.773253 4.873546 1.105753 4.408163 7.922076 8.956242 7.968102 9.146797 3.108270 2.573100 3.745590 2.544148 5.390599 4.782413 1.788398 1.793751 0.000000 6.016120 8.977681 7.052099 7.218079 6.096680 4.755803 2.795887 3.107977 2.199652 3.846324 4.394970 4.366277 1.104612 8.428586 7.011684 8.791177 6.508979 3.665214 2.455496 3.108298 2.553890 3.935012 4.880392 4.920675 5.138557 4.385661 0.000000 4.779615 7.356852 5.479482 5.793081 4.370063 4.366372 2.825772 3.819365 2.199546 3.311403 3.261088 5.127442 1.104354 7.123930 5.254762 7.617630 4.777610 4.227440 3.642096 2.546068 3.108625 2.481483 3.824900 5.916287 5.602697 5.187436 1.786166 0.000000 6.155559 8.599853 6.630856 6.524041 5.474862 5.554565 3.472986 4.271581 2.190107 4.387972 4.386893 5.269866 1.105429 7.791917 6.111146 7.949220 5.532040 5.015774 3.835613 2.524161 2.511700 3.745870 4.567520 6.012968 5.932859 4.978490 1.788131 1.790517 0.000000 4.457852 3.033459 2.946454 2.125169 4.299025 6.780028 7.422608 8.720155 7.528598 6.427789 5.144664 8.987168 8.323240 1.106804 4.657702 2.195406 6.149339 8.912771 9.527545 6.602306 8.218976 5.516479 4.577382 10.036607 8.377474 8.980234 9.285625 7.878142 8.641926 0.000000 3.570686 3.846772 3.042526 2.125053 4.479523 5.392660 6.160480 7.326716 6.471572 5.153012 4.132075 7.429403 7.494530 1.107698 5.310456 2.192364 6.661413 7.509113 8.223474 5.645211 7.080423 4.811191 3.495360 8.444843 6.730123 7.466350 8.370833 7.189970 7.947979 1.801528 0.000000 4.871835 3.123827 2.917211 3.713106 2.127138 7.323081 7.418035 8.843811 7.144780 6.658364 5.204702 9.791906 7.024238 4.823465 1.106954 5.689377 2.193654 8.984435 9.250855 6.398549 8.110811 4.627771 5.279835 10.819610 9.621323 9.852784 7.944520 6.167690 7.147622 4.635309 5.539227 0.000000 4.975694 3.997561 3.049378 2.943486 2.123287 7.131676 6.803321 8.284373 6.275792 6.251140 4.754966 9.074844 6.310433 4.145522 1.106092 4.591846 2.195645 8.635969 8.660598 5.372563 7.103239 4.207488 4.508090 10.146945 8.952574 8.947917 7.347108 5.667729 6.260320 4.243368 5.012950 1.804857 0.000000 5.936543 5.544100 4.923625 3.388044 5.970465 7.523647 7.762468 8.944660 7.707462 7.060582 6.012412 8.823955 8.780474 2.165838 6.317124 1.105759 7.640593 9.358803 9.746709 6.720171 8.087116 6.536211 5.085844 9.852816 8.195953 8.568876 9.756805 8.644169 8.964824 2.542089 2.537168 6.600440 5.599144 0.000000 5.778388 5.112952 4.310388 2.667046 4.917031 7.577232 7.468728 8.804530 7.139434 6.876605 5.609840 8.918841 7.979659 2.176948 4.958592 1.103310 6.191252 9.293661 9.463458 6.066526 7.593973 5.841911 4.702366 10.004062 8.476667 8.601559 9.033537 7.775276 8.008740 2.538075 3.107897 5.332199 4.083587 1.792433 0.000000 5.128828 5.631467 4.376117 2.667376 5.073401 6.372862 6.222141 7.433945 6.019205 5.709207 4.703057 7.355347 7.113719 2.180345 5.571514 1.103497 6.695347 7.964348 8.155318 5.012537 6.349863 5.183380 3.663229 8.414959 6.862858 7.015147 8.093446 7.078796 7.256222 3.112151 2.539241 6.129017 4.872990 1.791478 1.791521 0.000000 6.448717 5.631448 4.906793 5.322093 3.389597 8.321909 7.738765 9.125461 7.051033 7.398800 6.094880 10.193555 6.503486 6.631449 2.165227 7.113997 1.105858 9.431122 9.241250 6.398729 7.913471 5.189324 6.181806 11.182220 10.291066 10.106322 7.389091 5.712691 6.283576 6.691118 7.409382 2.542723 2.544810 8.135927 6.567583 7.292087 0.000000 5.342701 5.120225 4.269122 5.160100 2.662782 7.090158 6.728892 8.035335 6.284014 6.293705 5.128350 9.243145 5.642464 6.566450 2.175024 7.337311 1.102994 8.180206 8.166571 5.819995 7.272407 4.164554 5.514784 10.174081 9.340650 9.327866 6.406042 4.673504 5.684520 6.696642 7.120389 2.533108 3.108550 8.378819 7.045736 7.445438 1.793202 0.000000 5.442994 5.697827 4.366414 4.647724 2.665220 6.898483 6.052726 7.422458 5.284819 5.868735 4.679772 8.488767 4.731217 6.096244 2.178361 6.535584 1.103681 7.801667 7.497994 4.680316 6.138941 3.699680 4.792190 9.463933 8.659496 8.376641 5.653308 3.995559 4.526208 6.440310 6.729115 3.110102 2.539351 7.627145 6.167563 6.464561 1.791242 1.792647 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4422138 0.1705055 0.1558037</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= 229 229 229 229 230 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 12561 NPrTT= 59760 LenC2= 10691 LenP2D= 31356.</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= 238 RedAO= T EigKep= 3.48D-03 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 229 229 229 229 229 MxSgAt= 39 MxSgA2= 39.</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">-1810.39167070407</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.96526682558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.426403878496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.61560934680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.650342521225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.36851108271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.247098264091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.88401630757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.515505224858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.90749373338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023477425806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.91362075453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006127021152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.91455902929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000938274763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.91462998635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070957058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.91465680098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026814629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.91465890230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002101321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.91477804668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000119144381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.91477845458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000407898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.91477832903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000125549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.91477852330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000194266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.91477853203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.91477853253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.91477853266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.91477853275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</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">-1810.91477853</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">1.805779191806e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.811119786391e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.426940015265e+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=411476717.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191416 IEndB=      191416 NGot=   939524096 MDV=   534873220</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534873220 LenY=   534816135</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=  28441 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">-5.30695036e-01 -6.10139496e-01 2.85802789e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">16 16 15 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028960618 0.010226160 -0.044069857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.061292882 0.006755626 -0.050668970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022624016 -0.000806510 0.008383407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000422158 0.022865123 0.027124286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003034802 -0.031616548 0.015679062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017053084 0.015483081 -0.067007403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002310211 -0.001706107 0.004447314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004021075 -0.005824342 -0.009248665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000871303 0.007827643 0.000067110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011853857 -0.012729511 0.060777898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001204013 -0.005490875 0.025961413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001944393 0.006264412 -0.002326660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000249042 -0.006583530 0.002170983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001466896 0.010579238 0.009358914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002265778 -0.012816386 0.004847088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001399127 0.005474216 0.004950948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000990972 -0.006939048 0.002438716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003202612 0.000882034 0.010279127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002334923 0.001413909 0.000561582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003104906 -0.002405776 -0.001706023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003872374 -0.000739372 -0.004683338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001139484 0.005624645 -0.005343298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000574018 -0.001675745 -0.005098636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006100674 -0.000689999 -0.001470336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002785749 0.001119433 -0.002429077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000209726 -0.000414121 0.007529126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004943682 -0.001086353 -0.001698028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003676032 -0.000307653 -0.001746398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000918975 -0.001145118 0.006510023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003860887 0.001177646 -0.000463742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001840615 -0.002265735 0.001637782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001375704 0.001625040 0.002226313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003976895 -0.001250087 -0.000373993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005411250 0.002973720 0.002377654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000112678 -0.004179397 0.002744593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000617048 0.001858499 -0.003490217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005106638 -0.003929735 0.001486719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000283444 -0.000247814 -0.004004312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000388570 0.002699339 0.004268896</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067007403</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014202351</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">-1810.96074251056</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.96075681828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014307716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.96075597489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000843392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.96075698523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001010339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.96075698947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.96075700099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.96075700194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.96075700206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.96075700207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1810.96075700</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">1.804355545571e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.691427120450e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.367991515011e+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=411476717.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191416 IEndB=      191416 NGot=   939524096 MDV=   534873220</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534873220 LenY=   534816135</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=  28441 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="238">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                     <array dataType="xsd:string" dictRef="x:label" size="238">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="238">-88.104194 -88.059079 -76.485957 -18.794564 -18.792363 -18.738321 -14.040243 -10.007694 -9.958260 -9.956126 -9.954535 -9.942248 -9.938486 -9.906350 -9.897671 -9.896935 -9.893734 -7.703455 -7.659629 -6.456554 -5.727160 -5.722934 -5.711831 -5.686000 -5.672427 -5.671968 -4.673171 -4.672688 -4.671901 -0.955726 -0.951651 -0.924027 -0.863178 -0.737118 -0.712713 -0.705472 -0.687168 -0.683415 -0.664731 -0.620294 -0.594689 -0.579802 -0.567320 -0.561043 -0.514363 -0.489226 -0.466445 -0.459078 -0.449290 -0.430769 -0.426027 -0.421110 -0.414427 -0.404489 -0.396797 -0.385517 -0.381411 -0.370169 -0.362873 -0.355706 -0.350288 -0.347727 -0.346372 -0.345123 -0.331849 -0.330749 -0.326250 -0.323199 -0.318416 -0.310156 -0.306849 -0.293694 -0.290038 -0.253129 -0.245833 -0.222065 -0.213012 -0.211662 -0.206940 -0.204418 -0.095907 -0.035051 -0.024723 -0.023019 -0.015089 0.023039 0.067472 0.075085 0.080221 0.083279 0.086314 0.092815 0.097704 0.101785 0.104943 0.106855 0.111598 0.120073 0.123888 0.139247 0.141757 0.148992 0.158789 0.163469 0.164615 0.165972 0.166902 0.169504 0.171824 0.181931 0.185811 0.187289 0.188852 0.191065 0.196656 0.202714 0.212159 0.229253 0.237093 0.248218 0.249361 0.260719 0.264905 0.267127 0.270328 0.273427 0.278861 0.280990 0.289652 0.295255 0.302228 0.304105 0.321075 0.329328 0.332923 0.337595 0.343372 0.358290 0.384342 0.392687 0.400305 0.404692 0.421988 0.433998 0.436803 0.451473 0.461779 0.475658 0.487988 0.494872 0.501973 0.520507 0.561260 0.567353 0.582644 0.588532 0.598906 0.627369 0.653819 0.658244 0.673448 0.676308 0.698866 0.737272 0.759812 0.788535 0.791721 0.799583 0.813812 0.829390 0.858518 0.866277 0.873995 0.882650 0.886104 0.890932 0.917330 0.937194 0.945357 0.959472 0.968374 0.976651 1.002487 1.017388 1.030569 1.050485 1.057609 1.065963 1.069119 1.072354 1.076450 1.081861 1.088284 1.095537 1.103442 1.109333 1.130201 1.150896 1.156964 1.228792 1.231288 1.244094 1.265873 1.299404 1.406928 1.457942 1.520488 1.642096 1.676360 4.618111 4.679803 4.712719 5.118341 5.125460 5.142576 5.148955 5.214710 5.255791 6.280204 7.291071 7.365076 22.410110 22.472605 22.484039 22.493678 22.522102 22.598895 22.611509 22.612746 22.621758 22.636657 31.495045 41.429308 41.496391 41.551911 166.648019 191.480017 191.597063</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.804355545571D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9132.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-21T22:42:18.000+01:00</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">S S P O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">0.191590 -0.199415 0.437873 -0.453275 -0.454972 -0.240244 -0.142539 -0.353079 -0.353100 0.307535 -0.761465 -0.663809 -0.663605 -0.210101 -0.207078 -0.670514 -0.670898 0.261305 0.207852 0.220452 0.220211 0.304668 0.303357 0.223284 0.245894 0.207152 0.228054 0.227499 0.222456 0.206538 0.237866 0.238065 0.205444 0.210994 0.225496 0.236929 0.211278 0.237337 0.224966</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                     <module cmlx:templateRef="l601.grossorbpop">
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                     </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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">S S P O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">0.119940 -0.244992 0.560180 -0.476926 -0.486154 -0.273040 -0.120260 -0.343883 -0.376196 0.296604 -0.762614 -0.657688 -0.641675 -0.219560 -0.202803 -0.652168 -0.656925 0.262866 0.205269 0.237375 0.225040 0.314069 0.296790 0.220307 0.252018 0.203735 0.220803 0.228219 0.220786 0.235741 0.220649 0.229255 0.225963 0.213003 0.229935 0.224612 0.211931 0.236944 0.222850</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">-8.93922733e-01 -5.55953950e-01 2.86168428e+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">-2.2721 -1.4131 7.2737</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.7502</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.8953 0.7824 1.8658</array>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                         size="3"
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                        y3="0.14871726"
                        z3="-2.28995683"/>
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                        y3="-4.13501175"
                        z3="-0.1539394"/>
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                        id="a39"
                        x3="1.59785505"
                        y3="-3.48014292"
                        z3="1.43445062"/>
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                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">277.21566099999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H22NO3PS2/c1-5-11(6-2)10(12)9-17-15(16,13-7-3)14-8-4/h5-9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,16,17,8,9,14,15,11,10,7,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:10.3,12.1,15.4,16.1/rA:39SS1P4OOO1NCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s7;s7;s6s7;s1s10;s8;s9;s4;s5;s14;s15;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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         </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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216827</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Nov-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">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H22NO3PS2)]</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>
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                        z3="-2.00347"/>
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                        id="a2"
                        x3="3.9271"
                        y3="0.14872"
                        z3="-2.28996"/>
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                        id="a3"
                        x3="2.25848"
                        y3="0.03062"
                        z3="-1.07626"/>
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                        id="a4"
                        x3="2.32089"
                        y3="0.99155"
                        z3="0.39402"/>
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                        x3="1.88873"
                        y3="-1.48597"
                        z3="-0.3097"/>
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                        id="a6"
                        x3="-2.53816"
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                        id="a10"
                        x3="-2.2251"
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                        z3="-0.77527"/>
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                        x3="-0.76069"
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                        z3="-0.43034"/>
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                        id="a12"
                        x3="-5.07219"
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                        z3="0.36575"/>
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                        x3="-2.94944"
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                        id="a14"
                        x3="2.87446"
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                        id="a15"
                        x3="3.00891"
                        y3="-2.22081"
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                        x3="2.94242"
                        y3="2.90913"
                        z3="1.72286"/>
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                        x3="2.44944"
                        y3="-3.58629"
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                        x3="-4.72377"
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                        x3="-5.20296"
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                        x3="-1.84526"
                        y3="-0.3290"
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                        x3="-3.55937"
                        y3="-0.24204"
                        z3="2.21186"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.56845"
                        y3="-0.94565"
                        z3="-0.16901"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.38823"
                        y3="0.75237"
                        z3="0.38259"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.14428"
                        y3="1.80649"
                        z3="0.13951"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.5023"
                        y3="2.46285"
                        z3="-0.13264"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.93786"
                        y3="1.75932"
                        z3="1.45886"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.95883"
                        y3="-2.4994"
                        z3="1.08619"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.22289"
                        y3="-2.59098"
                        z3="0.67566"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.73989"
                        y3="-2.60962"
                        z3="2.38982"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.87392"
                        y3="2.32496"
                        z3="-0.17737"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.20453"
                        y3="2.9823"
                        z3="-0.3403"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.85052"
                        y3="-2.30668"
                        z3="-0.36033"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.33628"
                        y3="-1.63982"
                        z3="1.23603"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.34526"
                        y3="3.93887"
                        z3="1.7142"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.60193"
                        y3="2.28112"
                        z3="2.34571"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.94046"
                        y3="2.93159"
                        z3="2.18467"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.23432"
                        y3="-4.18258"
                        z3="1.24178"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.10947"
                        y3="-4.13501"
                        z3="-0.15394"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.59786"
                        y3="-3.48014"
                        z3="1.43445"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
               </bondArray>
               <formula concise="C10H22NO3PS2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">277.21566099999984</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/C10H22NO3PS2/c1-5-11(6-2)10(12)9-17-15(16,13-7-3)14-8-4/h5-9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,16,17,8,9,14,15,11,10,7,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:10.3,12.1,15.4,16.1/rA:39SS1P4OOO1NCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s7;s7;s6s7;s1s10;s8;s9;s4;s5;s14;s15;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/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-19381.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=000216827-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000216827</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">32 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000341 0.000067 0.088522 0.027499</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">-2.437467e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1708.1192850563</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">532</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">80</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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="0.233251"
                                 y3="0.512946"
                                 z3="-2.003467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.927103"
                                 y3="0.148717"
                                 z3="-2.289957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="2.25848"
                                 y3="0.030624"
                                 z3="-1.076259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.320889"
                                 y3="0.991553"
                                 z3="0.394021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.888733"
                                 y3="-1.48597"
                                 z3="-0.3097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.538162"
                                 y3="0.932078"
                                 z3="-1.884396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.173603"
                                 y3="0.020284"
                                 z3="0.163353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.603339"
                                 y3="0.281404"
                                 z3="-0.143156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.854388"
                                 y3="-0.632957"
                                 z3="1.453725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.225101"
                                 y3="0.385629"
                                 z3="-0.775271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.760693"
                                 y3="0.10595"
                                 z3="-0.430343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.072195"
                                 y3="1.660623"
                                 z3="0.365745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.949443"
                                 y3="-2.174394"
                                 z3="1.395512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.874461"
                                 y3="2.371194"
                                 z3="0.295887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.008911"
                                 y3="-2.220815"
                                 z3="0.353584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.942423"
                                 y3="2.90913"
                                 z3="1.722861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.449441"
                                 y3="-3.586292"
                                 z3="0.740443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.723765"
                                 y3="0.22927"
                                 z3="-1.238259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.20296"
                                 y3="-0.528924"
                                 z3="0.312338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.845264"
                                 y3="-0.328999"
                                 z3="1.7817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.559367"
                                 y3="-0.242042"
                                 z3="2.211859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.568451"
                                 y3="-0.945649"
                                 z3="-0.169012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.388226"
                                 y3="0.75237"
                                 z3="0.382593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.144282"
                                 y3="1.806489"
                                 z3="0.139509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.502305"
                                 y3="2.462848"
                                 z3="-0.13264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.937861"
                                 y3="1.759316"
                                 z3="1.458862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.958829"
                                 y3="-2.499396"
                                 z3="1.086186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.222893"
                                 y3="-2.590976"
                                 z3="0.675663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.739889"
                                 y3="-2.60962"
                                 z3="2.389815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.873915"
                                 y3="2.324957"
                                 z3="-0.177369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.204528"
                                 y3="2.982304"
                                 z3="-0.340296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.850515"
                                 y3="-2.306681"
                                 z3="-0.360333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.336283"
                                 y3="-1.639817"
                                 z3="1.236029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.345255"
                                 y3="3.938865"
                                 z3="1.714201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.60193"
                                 y3="2.281117"
                                 z3="2.34571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.940457"
                                 y3="2.931593"
                                 z3="2.184668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.234318"
                                 y3="-4.182577"
                                 z3="1.241777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.109468"
                                 y3="-4.135012"
                                 z3="-0.153939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.597855"
                                 y3="-3.480143"
                                 z3="1.434451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                        </bondArray>
                        <formula concise="C10H22NO3PS2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">277.21566099999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H22NO3PS2/c1-5-11(6-2)10(12)9-17-15(16,13-7-3)14-8-4/h5-9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,16,17,8,9,14,15,11,10,7,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:10.3,12.1,15.4,16.1/rA:39SS1P4OOO1NCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s7;s7;s6s7;s1s10;s8;s9;s4;s5;s14;s15;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 3.722806 0.000000 2.279013 2.066715 0.000000 3.214848 3.239450 1.757556 0.000000 3.099215 3.278501 1.739075 2.611533 0.000000 2.805455 6.525166 4.947068 5.367038 5.284319 0.000000 4.067490 7.513671 5.571739 5.584444 5.302813 2.329899 0.000000 5.187193 8.797432 6.929512 6.981247 6.730405 2.778534 1.485354 0.000000 4.774807 7.785550 5.743046 5.526798 5.131715 3.700322 1.481108 2.538684 0.000000 2.751031 6.340348 4.507674 4.732907 4.543486 1.275450 1.383527 2.463016 2.530206 0.000000 1.904807 5.043354 3.088412 3.310592 3.093254 2.440523 2.486352 3.857355 2.911916 1.530257 0.000000 5.922676 9.503998 7.646899 7.423351 7.668885 3.466300 2.517206 1.543066 3.370887 3.321667 4.651861 0.000000 5.376281 8.140418 6.172051 6.229174 5.175869 4.536201 2.526871 3.336737 1.545462 3.433757 3.650252 4.502649 0.000000 3.964354 3.568480 2.782173 1.489792 4.026923 6.010090 6.490256 7.776726 6.571546 5.576323 4.344316 7.978667 7.469230 0.000000 4.553397 3.666888 2.770663 3.285471 1.494905 6.761605 6.578920 8.028337 6.173320 5.955060 4.498699 8.964931 6.048946 4.594339 0.000000 5.192960 4.969123 4.072916 2.414378 4.955650 6.852580 6.941417 8.205211 6.798664 6.269930 5.119294 8.224028 7.788675 1.526515 5.309960 0.000000 5.407799 5.031610 4.052031 4.592733 2.414238 7.223685 6.705151 8.092066 6.112410 6.318614 5.030741 9.178536 5.618765 5.989149 1.525514 6.587768 0.000000 5.023746 8.714934 6.986949 7.271352 6.894157 2.385014 2.100284 1.102937 3.388921 2.546002 4.046465 2.177844 3.982784 8.042045 8.266266 8.644092 8.362336 0.000000 6.000070 9.517835 7.610150 7.676381 7.182964 3.749842 2.107633 1.106188 2.613308 3.299537 4.548448 2.194098 2.993188 8.582289 8.384451 8.953047 8.251667 1.791323 0.000000 4.399612 7.080030 5.013778 4.585449 4.433426 3.938360 2.122623 3.418280 1.103761 2.681990 2.501721 4.046802 2.184911 5.636886 5.401990 5.780215 5.489869 4.209226 3.670574 0.000000 5.720396 8.744500 6.688304 6.277237 6.130857 4.381863 2.100954 2.628682 1.106606 3.331243 3.864571 3.052363 2.184586 7.203756 7.107109 7.241704 7.032414 3.671685 2.528217 1.769392 0.000000 2.476984 5.089799 3.125339 3.523924 2.519820 3.216856 2.798269 4.217422 2.820737 2.210054 1.100505 5.230901 3.102688 4.803251 3.833624 5.546597 4.111907 4.448636 4.678037 2.411594 3.887054 0.000000 2.477265 5.111652 3.107124 2.719677 3.267105 3.129498 2.888311 4.273804 3.024634 2.202103 1.103384 4.771244 4.018928 3.643245 4.514555 4.188216 5.196576 4.658078 4.982802 2.291248 3.793574 1.794441 0.000000 6.851170 10.492059 8.673995 8.508115 8.693182 4.226688 3.466415 2.186387 4.301333 4.267979 5.674469 1.105364 5.256612 9.037758 10.002297 9.289296 10.163429 2.530560 2.523908 5.073328 3.895241 6.225700 5.856828 0.000000 5.452302 9.003563 7.246678 6.999861 7.514644 3.044629 2.796280 2.183808 3.849181 3.148567 4.432071 1.103054 5.123538 7.389771 8.865184 7.685443 9.256411 2.502061 3.104774 4.303368 3.701653 5.205226 4.485181 1.789123 0.000000 6.346776 9.758855 7.823205 7.376503 7.762865 4.197648 2.795565 2.205128 3.172358 3.773252 4.873546 1.105753 4.408162 7.922076 8.956242 7.968102 9.146796 3.108270 2.573099 3.745589 2.544147 5.390599 4.782413 1.788399 1.793752 0.000000 6.016120 8.977682 7.052099 7.218080 6.096680 4.755803 2.795888 3.107977 2.199652 3.846323 4.394970 4.366277 1.104613 8.428587 7.011684 8.791177 6.508979 3.665213 2.455496 3.108299 2.553890 3.935011 4.880393 4.920676 5.138557 4.385661 0.000000 4.779614 7.356852 5.479482 5.793081 4.370063 4.366372 2.825772 3.819366 2.199547 3.311403 3.261087 5.127442 1.104354 7.123930 5.254762 7.617629 4.777610 4.227440 3.642096 2.546068 3.108625 2.481482 3.824899 5.916287 5.602697 5.187436 1.786166 0.000000 6.155559 8.599853 6.630856 6.524041 5.474862 5.554566 3.472987 4.271581 2.190108 4.387971 4.386893 5.269866 1.105429 7.791917 6.111146 7.949220 5.532040 5.015773 3.835613 2.524161 2.511700 3.745869 4.567520 6.012968 5.932859 4.978489 1.788131 1.790517 0.000000 4.457853 3.033460 2.946455 2.125169 4.299026 6.780028 7.422609 8.720156 7.528598 6.427789 5.144665 8.987168 8.323240 1.106805 4.657702 2.195406 6.149339 8.912771 9.527545 6.602306 8.218977 5.516480 4.577383 10.036608 8.377474 8.980234 9.285625 7.878142 8.641926 0.000000 3.570686 3.846772 3.042526 2.125053 4.479524 5.392660 6.160480 7.326717 6.471573 5.153012 4.132077 7.429403 7.494530 1.107698 5.310457 2.192364 6.661414 7.509113 8.223474 5.645211 7.080423 4.811192 3.495361 8.444844 6.730124 7.466350 8.370834 7.189971 7.947980 1.801528 0.000000 4.871836 3.123827 2.917211 3.713106 2.127139 7.323081 7.418035 8.843811 7.144780 6.658364 5.204703 9.791907 7.024238 4.823466 1.106954 5.689377 2.193655 8.984435 9.250855 6.398549 8.110811 4.627772 5.279835 10.819611 9.621323 9.852784 7.944521 6.167690 7.147623 4.635309 5.539227 0.000000 4.975694 3.997562 3.049378 2.943486 2.123287 7.131676 6.803322 8.284373 6.275792 6.251140 4.754967 9.074844 6.310433 4.145522 1.106092 4.591846 2.195645 8.635969 8.660598 5.372563 7.103239 4.207488 4.508090 10.146945 8.952574 8.947917 7.347107 5.667729 6.260320 4.243368 5.012950 1.804858 0.000000 5.936543 5.544100 4.923626 3.388045 5.970466 7.523647 7.762468 8.944660 7.707462 7.060582 6.012413 8.823955 8.780474 2.165838 6.317125 1.105759 7.640594 9.358803 9.746709 6.720172 8.087116 6.536212 5.085844 9.852817 8.195953 8.568876 9.756805 8.644169 8.964825 2.542089 2.537169 6.600441 5.599145 0.000000 5.778388 5.112952 4.310388 2.667045 4.917031 7.577231 7.468728 8.804530 7.139433 6.876604 5.609840 8.918841 7.979658 2.176947 4.958591 1.103309 6.191252 9.293660 9.463457 6.066526 7.593973 5.841911 4.702365 10.004061 8.476666 8.601558 9.033537 7.775276 8.008740 2.538075 3.107897 5.332200 4.083587 1.792432 0.000000 5.128828 5.631468 4.376118 2.667377 5.073402 6.372862 6.222141 7.433945 6.019205 5.709207 4.703058 7.355347 7.113719 2.180345 5.571514 1.103497 6.695347 7.964348 8.155318 5.012537 6.349863 5.183381 3.663230 8.414959 6.862858 7.015147 8.093447 7.078796 7.256223 3.112151 2.539242 6.129018 4.872990 1.791478 1.791521 0.000000 6.448717 5.631448 4.906793 5.322092 3.389597 8.321910 7.738765 9.125461 7.051033 7.398800 6.094880 10.193556 6.503486 6.631449 2.165226 7.113997 1.105859 9.431122 9.241250 6.398729 7.913471 5.189324 6.181806 11.182220 10.291066 10.106321 7.389091 5.712690 6.283577 6.691118 7.409382 2.542723 2.544810 8.135927 6.567583 7.292087 0.000000 5.342701 5.120225 4.269122 5.160100 2.662782 7.090158 6.728893 8.035336 6.284015 6.293706 5.128351 9.243146 5.642464 6.566451 2.175024 7.337311 1.102993 8.180207 8.166571 5.819995 7.272407 4.164554 5.514784 10.174082 9.340651 9.327866 6.406042 4.673504 5.684520 6.696643 7.120390 2.533108 3.108550 8.378819 7.045736 7.445438 1.793202 0.000000 5.442994 5.697827 4.366414 4.647724 2.665220 6.898484 6.052726 7.422458 5.284819 5.868736 4.679772 8.488768 4.731217 6.096244 2.178362 6.535584 1.103682 7.801667 7.497994 4.680316 6.138941 3.699680 4.792190 9.463934 8.659496 8.376641 5.653308 3.995559 4.526207 6.440310 6.729116 3.110103 2.539351 7.627145 6.167562 6.464562 1.791242 1.792647 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H22NO3PS2</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="-0.184525"
                                 y3="-0.894567"
                                 z3="-1.500442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.895352"
                                 y3="-0.604133"
                                 z3="-1.43196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-2.102193"
                                 y3="-0.18586"
                                 z3="-0.493376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.969211"
                                 y3="-0.740424"
                                 z3="1.169086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.688149"
                                 y3="1.474832"
                                 z3="-0.185074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.592572"
                                 y3="-1.27794"
                                 z3="-1.606939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.434024"
                                 y3="0.123416"
                                 z3="0.053359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.82565"
                                 y3="-0.211489"
                                 z3="-0.343494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.247519"
                                 y3="1.084735"
                                 z3="1.164558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.394259"
                                 y3="-0.466073"
                                 z3="-0.643447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.972112"
                                 y3="-0.103331"
                                 z3="-0.210316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.387115"
                                 y3="-1.417018"
                                 z3="0.439135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.293386"
                                 y3="2.560213"
                                 z3="0.707052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.492739"
                                 y3="-2.097876"
                                 z3="1.489591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.74426"
                                 y3="2.35777"
                                 z3="0.397843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.381726"
                                 y3="-2.254411"
                                 z3="3.003995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.181328"
                                 y3="3.775046"
                                 z3="0.357456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.818038"
                                 y3="-0.440363"
                                 z3="-1.422396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.451403"
                                 y3="0.686309"
                                 z3="-0.182115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.291368"
                                 y3="0.877395"
                                 z3="1.675513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.045259"
                                 y3="0.897676"
                                 z3="1.90833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.782687"
                                 y3="0.980725"
                                 z3="-0.203047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.713165"
                                 y3="-0.520246"
                                 z3="0.777907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.429684"
                                 y3="-1.618942"
                                 z3="0.132365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.785739"
                                 y3="-2.317994"
                                 z3="0.231014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.381952"
                                 y3="-1.233631"
                                 z3="1.529563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.251367"
                                 y3="2.792653"
                                 z3="0.208642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.477926"
                                 y3="2.781909"
                                 z3="-0.003916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.187687"
                                 y3="3.234968"
                                 z3="1.576251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.540821"
                                 y3="-2.170675"
                                 z3="1.14139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.883972"
                                 y3="-2.852893"
                                 z3="0.954478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.664311"
                                 y3="2.261518"
                                 z3="-0.210094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.952218"
                                 y3="2.021687"
                                 z3="1.430917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.754789"
                                 y3="-3.251167"
                                 z3="3.304006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.982131"
                                 y3="-1.486476"
                                 z3="3.520794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.333111"
                                 y3="-2.161546"
                                 z3="3.334885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.919321"
                                 y3="4.48173"
                                 z3="0.780406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.961351"
                                 y3="4.076837"
                                 z3="-0.680391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.2531"
                                 y3="3.846583"
                                 z3="0.950237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                        </bondArray>
                        <formula concise="C10H22NO3PS2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">277.21566099999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H22NO3PS2/c1-5-11(6-2)10(12)9-17-15(16,13-7-3)14-8-4/h5-9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,16,17,8,9,14,15,11,10,7,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:10.3,12.1,15.4,16.1/rA:39SS1P4OOO1NCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s7;s7;s6s7;s1s10;s8;s9;s4;s5;s14;s15;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4422138 0.1705055 0.1558037</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= 12561 NPrTT= 59760 LenC2= 10691 LenP2D= 31356.</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= 238 RedAO= T EigKep= 3.48D-03 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 229 229 229 229 229 MxSgAt= 39 MxSgA2= 39.</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">-1810.42030425521</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.82429295145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.596011303761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.58159544494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.757302493487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.39303479520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.188560649735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.92738187522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.534347080021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.94006828652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012686411299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.95625250585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016184219322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.96005997291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003807467067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.96052812225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000468149341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.96064039861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112276360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.96064768422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007285605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.96082969856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000182014347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.96082730425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002394310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.96083036113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003056878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.96083027313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000087999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.96083038622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000113083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.96083039451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.96083039486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.96083039489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.96083039497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.96083039498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-1810.96083039</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.804355482141e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.691426930774e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.367991333182e+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=411477113.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191812 IEndB=      191812 NGot=   939524096 MDV=   534872824</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534872824 LenY=   534815739</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=  28441 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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 939523464 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=411296806.</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= 28441 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 5.11D+02 1.03D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 3.34D+02 4.81D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 1.42D+00 1.78D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 5.04D-04 2.19D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 7.47D-08 2.34D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 7.14D-12 2.50D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 1.34D-15 4.58D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 542 with 120 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 200.44 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">260.554 3.610 176.117 12.833 11.767 164.635</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">467.564 12.903 285.221 35.576 58.342 322.023</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">PT2776.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-21T22:54:05.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-88.10418 -88.05909 -76.48595 -18.79455 -18.79235 -18.73833 -14.04025 -10.00770 -9.95825 -9.95612 -9.95454 -9.94225 -9.93849 -9.90635 -9.89767 -9.89694 -9.89373 -7.70345 -7.65964 -6.45655 -5.72715 -5.72293 -5.71182 -5.68601 -5.67244 -5.67198 -4.67317 -4.67268 -4.67190 -0.95572 -0.95166 -0.92402 -0.86318 -0.73712 -0.71271 -0.70547 -0.68717 -0.68342 -0.66473 -0.62030 -0.59469 -0.57980 -0.56732 -0.56104 -0.51436 -0.48923 -0.46645 -0.45908 -0.44930 -0.43077 -0.42602 -0.42111 -0.41443 -0.40449 -0.39680 -0.38552 -0.38141 -0.37017 -0.36287 -0.35571 -0.35029 -0.34773 -0.34637 -0.34512 -0.33185 -0.33075 -0.32625 -0.32320 -0.31842 -0.31016 -0.30685 -0.29369 -0.29004 -0.25312 -0.24583 -0.22207 -0.21302 -0.21167 -0.20694 -0.20442</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="158">-0.09591 -0.03507 -0.02474 -0.02302 -0.01509 0.02306 0.06747 0.07508 0.08022 0.08329 0.08632 0.09281 0.09771 0.10179 0.10494 0.10686 0.11160 0.12008 0.12388 0.13925 0.14175 0.14899 0.15879 0.16347 0.16461 0.16597 0.16689 0.16951 0.17182 0.18193 0.18581 0.18729 0.18885 0.19107 0.19666 0.20271 0.21215 0.22926 0.23708 0.24823 0.24935 0.26074 0.26491 0.26713 0.27034 0.27345 0.27887 0.28100 0.28966 0.29525 0.30226 0.30412 0.32107 0.32933 0.33293 0.33759 0.34338 0.35828 0.38434 0.39268 0.40030 0.40470 0.42203 0.43399 0.43681 0.45150 0.46180 0.47562 0.48799 0.49485 0.50198 0.52049 0.56126 0.56736 0.58264 0.58853 0.59891 0.62736 0.65380 0.65824 0.67346 0.67630 0.69887 0.73728 0.75980 0.78852 0.79173 0.79957 0.81382 0.82941 0.85852 0.86628 0.87400 0.88264 0.88609 0.89095 0.91733 0.93718 0.94535 0.95947 0.96838 0.97666 1.00249 1.01738 1.03056 1.05048 1.05761 1.06596 1.06912 1.07235 1.07645 1.08186 1.08828 1.09554 1.10345 1.10932 1.13020 1.15089 1.15696 1.22879 1.23129 1.24409 1.26588 1.29943 1.40692 1.45795 1.52049 1.64212 1.67634 4.61813 4.67983 4.71276 5.11836 5.12548 5.14257 5.14898 5.21471 5.25579 6.28021 7.29108 7.36508 22.41011 22.47261 22.48404 22.49368 22.52210 22.59890 22.61151 22.61275 22.62176 22.63666 31.49504 41.42932 41.49640 41.55190 166.64802 191.48000 191.59707</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">S S P O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">0.120018 -0.244952 0.560001 -0.476951 -0.486171 -0.273027 -0.120282 -0.343847 -0.376217 0.296499 -0.762580 -0.657753 -0.641676 -0.219408 -0.202609 -0.652231 -0.656939 0.262842 0.205291 0.237379 0.225049 0.314080 0.296764 0.220313 0.252031 0.203751 0.220797 0.228230 0.220793 0.235743 0.220607 0.229223 0.225935 0.213010 0.229953 0.224625 0.211921 0.236940 0.222849</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">S S P O O O N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.120018 -0.244952 0.560001 -0.476951 -0.486171 -0.273027 -0.120282 0.124286 0.086210 0.296499 -0.151735 0.018342 0.028144 0.236943 0.252549 0.015357 0.014770</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.20147402e+00 1.26368148e+00 2.50155159e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.60553959e+02 3.60999496e+00 1.76116581e+02 1.28330567e+01 1.17673724e+01 1.64635052e+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">-14.8728 0.0011 0.0016 0.0018 0.6495 6.5221 15.6793 21.2327 28.5802</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="111">11.3511 20.7511 28.5132 35.4082 45.8542 53.1785 54.6297 58.6107 69.2703 84.1035 98.6156 120.8115 123.8868 132.0219 141.3195 148.5960 205.2561 207.4922 217.0840 221.6958 242.2193 258.4008 279.1828 282.6619 288.3459 314.3542 320.3481 362.9024 407.6442 432.9136 454.3243 485.3295 553.5335 562.0253 589.0977 653.7725 685.5917 708.4511 753.9669 780.3310 788.9179 809.4765 812.2284 862.7792 873.1009 909.7153 915.0707 942.3279 1018.1624 1023.6097 1025.8003 1071.0588 1080.7810 1098.3136 1102.2114 1103.7919 1130.6068 1134.6283 1139.3518 1142.9894 1212.2781 1233.3806 1252.0584 1256.4813 1275.0509 1301.4026 1342.3897 1353.9645 1354.2722 1358.3342 1385.9371 1391.3318 1393.2233 1393.7800 1422.0806 1433.3342 1456.5316 1457.4839 1458.3296 1467.8729 1469.9478 1476.1513 1477.3197 1478.1771 1482.3135 1487.3627 1488.8467 1492.1266 1568.0705 2980.9496 2985.0130 2986.2159 2989.4211 2993.7260 2994.3321 3001.2443 3006.9139 3029.4621 3044.9802 3054.1148 3058.0024 3068.8837 3085.4399 3085.9309 3089.9016 3090.0671 3092.8494 3102.8414 3105.6048 3107.8627 3110.1475</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">3.4753 3.9214 3.7270 3.9405 2.3584 2.3075 3.0226 2.2006 3.5192 5.2240 5.6772 6.6094 3.6855 3.4602 2.8353 4.9382 3.0066 1.1694 1.9847 1.3102 1.2977 1.8687 3.1563 3.7894 6.7825 2.7401 5.2750 2.9058 5.8194 3.2085 8.2212 2.9691 10.9142 3.6610 3.3224 6.7146 7.7602 4.5609 3.6881 1.1620 1.3233 1.0912 1.0925 4.0494 3.6153 1.9115 2.1490 2.1634 2.5051 2.7223 2.7229 2.0644 1.8536 1.7641 2.2326 2.2233 1.4104 1.4244 1.1494 1.7793 2.8510 1.3819 1.1495 1.1357 1.3779 1.3458 1.2563 1.2590 1.2516 1.2960 1.2153 1.2099 1.2421 1.2434 2.7451 1.1157 1.1079 1.0427 1.0407 1.0456 1.0436 1.0521 1.0647 1.0593 1.0584 1.0799 1.0797 1.1185 5.4906 1.0558 1.0359 1.0355 1.0523 1.0367 1.0397 1.0633 1.0632 1.0588 1.1075 1.1080 1.0995 1.0995 1.0993 1.0990 1.0983 1.0983 1.1019 1.1020 1.1019 1.1021 1.1042</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0003 0.0010 0.0018 0.0029 0.0029 0.0038 0.0053 0.0045 0.0099 0.0218 0.0325 0.0568 0.0333 0.0355 0.0334 0.0642 0.0746 0.0297 0.0551 0.0379 0.0449 0.0735 0.1449 0.1784 0.3323 0.1595 0.3189 0.2255 0.5698 0.3543 0.9998 0.4120 1.9703 0.6813 0.6793 1.6909 2.1491 1.3487 1.2353 0.4169 0.4853 0.4213 0.4246 1.7760 1.6238 0.9320 1.0602 1.1319 1.5301 1.6806 1.6882 1.3953 1.2757 1.2538 1.5981 1.5959 1.0622 1.0804 0.8791 1.3696 2.4686 1.2386 1.0617 1.0564 1.3199 1.3429 1.3339 1.3598 1.3524 1.4089 1.3754 1.3799 1.4205 1.4232 3.2708 1.3505 1.3848 1.3050 1.3041 1.3274 1.3285 1.3507 1.3691 1.3637 1.3702 1.4075 1.4101 1.4672 7.9543 5.5277 5.4385 5.4408 5.5409 5.4745 5.4923 5.6429 5.6636 5.7252 6.0502 6.0889 6.0578 6.1008 6.1657 6.1662 6.1784 6.1786 6.2101 6.2512 6.2618 6.2718 6.2932</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">1.0141 1.2513 0.7885 0.9730 0.8394 0.4217 0.5187 0.9876 2.8132 2.6489 1.4972 0.8720 3.3666 2.0748 11.5439 5.0408 9.8002 0.1635 3.9156 9.6525 1.3204 6.9349 2.4211 4.7865 23.8819 10.1864 3.7817 23.5154 4.0620 6.5700 15.3857 2.0170 122.2809 7.8009 7.6121 103.8224 101.4052 13.5204 23.1291 3.9748 9.7754 2.8520 2.4035 189.1473 77.0598 3.3965 5.7491 7.9721 142.2927 14.5735 76.6555 13.9246 10.8807 17.0018 9.1629 13.7054 6.0010 5.1851 5.7687 49.4364 32.7543 33.8102 1.3423 0.5173 42.8089 44.1335 5.7433 8.0704 6.1322 9.3836 16.1834 13.3710 32.4392 27.0718 103.2194 24.6731 10.7893 16.1687 13.5229 4.4734 14.6070 5.0404 9.6091 4.8784 8.2192 7.7109 8.1611 12.7528 320.1834 30.1411 27.1274 19.1046 25.3683 27.3897 25.1425 34.4558 34.9739 19.5011 11.0700 10.9412 5.0784 10.5778 35.4832 38.1596 31.9332 31.0656 41.6519 32.6444 34.3884 33.6909 0.9199</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">16 16 15 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H22NO3PS2/c1-5-11(6-2)10(12)9-17-15(16,13-7-3)14-8-4/h5-9H2,1-4H3">
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            </molecule>
         </module>
      </module>
   </module>
</module>
