<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200587</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-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="-0.52198"
                        y3="0.09588"
                        z3="-1.71599"/>
                  <atom elementType="S"
                        id="a2"
                        x3="2.87987"
                        y3="-0.07716"
                        z3="-2.40277"/>
                  <atom elementType="P"
                        id="a3"
                        x3="1.45715"
                        y3="-0.06023"
                        z3="-1.12444"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.48104"
                        y3="1.15605"
                        z3="0.00053"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.31327"
                        y3="-1.38846"
                        z3="-0.14515"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.12791"
                        y3="0.26058"
                        z3="-1.61835"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.71894"
                        y3="0.18059"
                        z3="0.58087"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.32668"
                        y3="0.0591"
                        z3="-0.06917"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.78319"
                        y3="0.17516"
                        z3="-0.44771"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.75617"
                        y3="1.80355"
                        z3="0.29873"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.50738"
                        y3="-2.18443"
                        z3="0.12781"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.15869"
                        y3="0.29461"
                        z3="0.25901"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.3496"
                        y3="0.08252"
                        z3="2.00648"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.3719"
                        y3="2.85394"
                        z3="1.32521"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.9701"
                        y3="-3.32473"
                        z3="0.97374"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.98384"
                        y3="0.89956"
                        z3="0.57016"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.10058"
                        y3="-0.88329"
                        z3="0.47261"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.46028"
                        y3="1.05782"
                        z3="0.70947"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.16528"
                        y3="2.25805"
                        z3="-0.6253"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.94085"
                        y3="-2.54612"
                        z3="-0.8257"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.23896"
                        y3="-1.56604"
                        z3="0.67837"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.29602"
                        y3="0.36121"
                        z3="-0.84107"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.59156"
                        y3="1.2026"
                        z3="0.70846"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.71208"
                        y3="-0.58909"
                        z3="0.61496"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.70979"
                        y3="0.92956"
                        z3="2.31097"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.81219"
                        y3="-0.85962"
                        z3="2.21408"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.24573"
                        y3="0.0987"
                        z3="2.64935"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.2341"
                        y3="3.46672"
                        z3="1.61154"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.59606"
                        y3="3.52412"
                        z3="0.92762"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.95811"
                        y3="2.39572"
                        z3="2.23236"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.75651"
                        y3="-4.04898"
                        z3="1.21417"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.53939"
                        y3="-2.95842"
                        z3="1.9141"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.16684"
                        y3="-3.85858"
                        z3="0.44527"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
               </bondArray>
               <formula concise="C 8 H 18 N 1 O 3 P 1 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">253.19426099999987</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/C8H18NO3PS2/c1-5-11-13(14,12-6-2)15-7-8(10)9(3)4/h5-7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,10,11,8,9,7,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(11,12)/CRV:8.3,10.1,13.4,14.1/rA:33SS1P4OOO1NCC3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s1;s6s7s8;s4;s5;s7;s7;s10;s11;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/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-7148.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=000200587.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000200587</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">32 32 31 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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 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="33">0 0 1 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 3 3 4 5 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">3 8 3 4 5 10 11 9 9 12 13 9 16 17 14 18 19 15 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">2.0715 1.8333 1.9127 1.6569 1.6565 1.4609 1.4608 1.2233 1.3906 1.4797 1.4759 1.5094 1.1102 1.1103 1.5181 1.1048 1.108 1.5181 1.1081 1.1049 1.1106 1.1017 1.1017 1.1043 1.1043 1.103 1.0958 1.0996 1.0973 1.0958 1.0973 1.0998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">3 1 1 1 2 2 4 3 3 9 9 12 1 1 1 9 9 16 6 6 7 4 4 4 14 14 18 5 5 5 15 15 20 7 7 7 22 22 23 7 7 7 25 25 26 10 10 10 28 28 29 11 11 11 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 3 3 3 3 3 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">8 2 4 5 4 5 5 10 11 12 13 13 9 16 17 16 17 17 7 8 8 14 18 19 18 19 19 15 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">99.284 121.3629 98.7626 98.4107 116.713 116.9117 100.863 118.4589 118.4489 119.6154 123.0805 117.3036 101.3461 111.5031 111.4675 112.5933 112.5911 107.377 121.1936 121.1507 117.6557 102.9297 109.4515 109.5033 112.1456 111.9322 110.5848 102.9499 109.6839 109.2317 111.8865 112.1536 110.6376 109.9009 110.9197 110.8942 107.822 107.8186 109.3838 111.1207 111.1024 111.0194 108.6985 107.3831 107.3573 111.3723 110.8428 111.4382 107.9864 108.3128 106.6993 111.3905 111.4519 110.815 108.3194 107.9854 106.6887</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">8 8 8 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 12 12 13 13 9 9 9 13 13 13 9 9 9 12 12 12 1 1 16 16 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">3 3 3 8 8 8 4 4 4 5 5 5 10 10 10 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 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:atom4" size="58">2 4 5 9 16 17 10 10 10 11 11 11 14 18 19 15 20 21 6 8 6 8 22 23 24 22 23 24 25 26 27 25 26 27 6 7 6 7 6 7 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="58">-179.8319 -51.0316 51.4162 179.8383 59.8243 -60.1666 -154.8024 -22.9594 104.8119 157.8695 26.1826 -101.4588 178.8408 -61.7359 59.6405 -177.0193 -57.7775 63.6388 -0.1399 179.9051 -179.8764 0.1686 0.1972 -118.9366 119.3108 179.9488 60.8149 -60.9377 60.943 -60.2185 -179.6155 -118.7992 120.0393 0.6423 0.0448 179.9998 119.2823 -60.7626 -119.1499 60.8051 -177.0231 -56.7711 61.9025 65.4401 -174.308 -55.6344 -59.5255 60.7264 179.4 176.8062 -62.0888 56.5621 59.1061 -179.7889 -61.138 -65.9004 55.2046 173.8555</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">157</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 9591 NPrTT= 45516 LenC2= 8358 LenP2D= 24881.</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= 210 RedAO= T EigKep= 3.80D-03 NBF= 210</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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 34 out of a maximum of 157</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="93">0.00154 0.00232 0.00314 0.00486 0.00530 0.00563 0.00663 0.00783 0.00936 0.01002 0.01188 0.01486 0.01957 0.03810 0.05549 0.05634 0.05651 0.05691 0.05773 0.05788 0.05806 0.06076 0.06730 0.07142 0.07266 0.07368 0.07437 0.07555 0.08412 0.11113 0.11209 0.11343 0.11498 0.13517 0.13614 0.13855 0.14894 0.15729 0.15956 0.15970 0.16002 0.16016 0.16019 0.16031 0.16065 0.16154 0.16270 0.16466 0.16922 0.17082 0.19181 0.19970 0.21638 0.22162 0.22631 0.23611 0.24185 0.25323 0.26153 0.26339 0.28309 0.29291 0.30340 0.31221 0.31448 0.32497 0.32624 0.32638 0.32772 0.32810 0.33026 0.33265 0.33313 0.33386 0.33487 0.33527 0.33567 0.33738 0.33779 0.33996 0.34108 0.34187 0.34422 0.34985 0.36328 0.37176 0.38236 0.40008 0.42423 0.43722 0.44437 0.56978 0.96331</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.02417929D-07.</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">0.00196574 0.00000210 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000160 0.00000007 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="147">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="147">4.30580 3.59932 3.90582 3.32323 3.28713 2.81490 2.82521 2.40749 2.62107 2.78531 2.77834 2.89256 2.08409 2.08110 2.88474 2.09122 2.09300 2.88269 2.09180 2.09034 2.07915 2.09141 2.09169 2.09273 2.07742 2.09313 2.08967 2.08534 2.08495 2.08978 2.08537 2.08429 1.65242 2.05710 1.82722 1.74542 2.01579 2.07338 1.68882 2.05389 2.05201 2.07780 2.17996 2.02533 1.84782 1.88409 1.88078 1.97229 1.96836 1.90567 2.13612 2.10202 2.04504 1.85582 1.89984 1.90216 1.95610 1.94887 1.89956 1.85226 1.89808 1.89490 1.95304 1.95661 1.90667 1.89153 1.92825 1.92874 1.90904 1.90805 1.89811 1.92683 1.94528 1.92836 1.88763 1.88625 1.88777 1.91435 1.93667 1.93294 1.89093 1.89312 1.89476 1.91467 1.93575 1.93077 1.89096 1.89456 1.89618 3.10058 -0.91475 0.82674 3.03926 0.92257 -1.13359 -1.60665 0.68540 2.89216 3.04847 0.78509 -1.37986 -3.03371 -0.92319 1.14631 -3.00808 -0.90418 1.16868 0.00502 -3.13183 3.13059 -0.00626 -0.01005 -2.10136 2.08035 -3.13701 1.05486 -1.04662 2.12217 0.02395 -2.07548 -1.03502 -3.13324 1.05051 0.01299 -3.13325 2.07172 -1.07452 -2.03959 1.09736 -3.13825 -1.04966 1.05596 1.07097 -3.12362 -1.01800 -1.06550 1.02310 3.12871 3.14007 -1.05485 1.05047 1.07214 -3.12279 -1.01746 -1.07708 1.01119 3.11651</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="147">-0.00003 0.00003 0.00003 0.00002 -0.00006 0.00007 0.00001 -0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00005 0.00002 0.00005 0.00002 0.00000 -0.00003 -0.00004 -0.00003 0.00003 -0.00004 0.00001 -0.00006 0.00002 0.00003 0.00004 -0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="147">-0.00038 0.00013 -0.00005 -0.00003 -0.00011 0.00001 -0.00006 -0.00003 -0.00013 0.00002 -0.00006 0.00006 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00005 -0.00001 0.00001 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00019 -0.00037 -0.00007 0.00027 0.00022 0.00005 -0.00006 -0.00018 0.00023 0.00003 0.00009 -0.00012 -0.00007 -0.00001 -0.00005 -0.00004 -0.00004 0.00020 0.00002 0.00007 -0.00010 0.00007 0.00004 -0.00014 -0.00010 0.00000 0.00013 -0.00003 0.00004 -0.00008 -0.00001 0.00011 -0.00003 0.00004 -0.00003 -0.00003 0.00003 0.00000 -0.00002 0.00005 0.00003 0.00000 -0.00002 0.00000 -0.00007 -0.00005 0.00009 -0.00001 -0.00002 -0.00003 0.00000 0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00003 -0.00093 -0.00098 -0.00098 -0.00025 -0.00016 -0.00036 0.00007 -0.00032 -0.00018 -0.00068 -0.00046 -0.00072 0.00082 0.00076 0.00086 -0.00070 -0.00071 -0.00077 -0.00013 -0.00012 0.00033 0.00033 -0.00007 -0.00012 -0.00006 -0.00049 -0.00054 -0.00048 -0.00051 -0.00054 -0.00048 -0.00007 -0.00009 -0.00003 0.00041 0.00041 0.00034 0.00034 0.00054 0.00054 -0.00041 -0.00040 -0.00034 -0.00044 -0.00044 -0.00037 -0.00054 -0.00053 -0.00047 -0.00049 -0.00048 -0.00047 -0.00051 -0.00050 -0.00049 -0.00054 -0.00054 -0.00052</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="147">-0.00007 0.00014 0.00028 0.00014 -0.00004 0.00020 -0.00002 0.00001 0.00001 0.00003 0.00003 -0.00004 -0.00002 0.00003 -0.00009 0.00006 -0.00005 0.00001 -0.00003 0.00004 0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00005 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00005 -0.00010 -0.00012 0.00011 0.00013 0.00003 -0.00013 0.00002 -0.00003 -0.00023 0.00011 -0.00025 0.00015 -0.00020 0.00009 0.00002 0.00028 -0.00011 -0.00008 0.00007 -0.00017 0.00010 -0.00007 0.00002 -0.00004 0.00002 0.00006 -0.00001 -0.00007 -0.00008 -0.00002 0.00005 0.00002 0.00009 -0.00007 -0.00004 0.00002 0.00002 -0.00001 0.00009 0.00014 -0.00016 -0.00017 0.00013 0.00010 -0.00002 0.00014 0.00004 -0.00018 0.00003 -0.00002 -0.00001 -0.00003 0.00005 -0.00001 0.00005 -0.00004 -0.00002 0.00014 0.00019 0.00028 0.00098 0.00071 0.00074 -0.00065 -0.00069 -0.00082 -0.00085 -0.00072 -0.00071 0.00034 0.00034 0.00032 -0.00034 -0.00037 -0.00032 -0.00048 -0.00037 0.00033 0.00045 -0.00011 -0.00007 -0.00016 -0.00085 -0.00080 -0.00090 -0.00222 -0.00238 -0.00212 -0.00143 -0.00159 -0.00133 0.00016 0.00005 0.00030 0.00019 0.00032 0.00021 -0.00055 -0.00039 -0.00050 -0.00055 -0.00039 -0.00050 -0.00061 -0.00045 -0.00056 -0.00035 -0.00028 -0.00027 -0.00023 -0.00016 -0.00016 -0.00041 -0.00034 -0.00034</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="147">-0.00044 0.00027 0.00024 0.00010 -0.00016 0.00021 -0.00008 -0.00002 -0.00012 0.00005 -0.00003 0.00002 -0.00003 0.00000 -0.00008 0.00004 -0.00006 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00003 0.00005 0.00000 -0.00006 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00008 -0.00049 0.00004 0.00041 0.00026 -0.00008 -0.00003 -0.00021 -0.00001 0.00014 -0.00016 0.00004 -0.00027 0.00008 -0.00004 0.00024 -0.00015 0.00012 0.00009 -0.00009 0.00000 0.00000 0.00006 -0.00018 -0.00008 0.00006 0.00013 -0.00010 -0.00005 -0.00010 0.00004 0.00013 0.00006 -0.00004 -0.00007 -0.00001 0.00006 -0.00001 0.00007 0.00019 -0.00014 -0.00017 0.00011 0.00010 -0.00009 0.00009 0.00013 -0.00018 0.00002 -0.00005 -0.00001 0.00000 0.00005 -0.00003 0.00004 -0.00006 0.00001 -0.00079 -0.00079 -0.00069 0.00072 0.00055 0.00038 -0.00058 -0.00101 -0.00100 -0.00153 -0.00117 -0.00143 0.00116 0.00110 0.00118 -0.00105 -0.00108 -0.00109 -0.00061 -0.00049 0.00067 0.00078 -0.00018 -0.00018 -0.00022 -0.00134 -0.00134 -0.00138 -0.00274 -0.00292 -0.00260 -0.00150 -0.00168 -0.00136 0.00057 0.00046 0.00063 0.00052 0.00087 0.00075 -0.00096 -0.00080 -0.00084 -0.00099 -0.00083 -0.00087 -0.00114 -0.00098 -0.00103 -0.00084 -0.00076 -0.00074 -0.00074 -0.00066 -0.00064 -0.00095 -0.00087 -0.00085</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="147">4.30535 3.59959 3.90605 3.32334 3.28697 2.81511 2.82513 2.40747 2.62095 2.78536 2.77832 2.89259 2.08406 2.08110 2.88466 2.09125 2.09293 2.88268 2.09177 2.09033 2.07915 2.09140 2.09166 2.09278 2.07742 2.09307 2.08966 2.08535 2.08496 2.08976 2.08536 2.08432 1.65251 2.05661 1.82725 1.74583 2.01604 2.07330 1.68879 2.05368 2.05201 2.07794 2.17980 2.02536 1.84755 1.88418 1.88075 1.97253 1.96821 1.90580 2.13621 2.10192 2.04504 1.85583 1.89990 1.90197 1.95603 1.94893 1.89969 1.85216 1.89803 1.89480 1.95308 1.95674 1.90673 1.89149 1.92818 1.92873 1.90910 1.90804 1.89818 1.92702 1.94514 1.92818 1.88774 1.88636 1.88768 1.91444 1.93680 1.93276 1.89094 1.89308 1.89475 1.91467 1.93580 1.93073 1.89100 1.89450 1.89618 3.09979 -0.91554 0.82605 3.03998 0.92312 -1.13321 -1.60723 0.68439 2.89116 3.04693 0.78392 -1.38129 -3.03255 -0.92208 1.14749 -3.00913 -0.90526 1.16759 0.00442 -3.13232 3.13125 -0.00548 -0.01023 -2.10155 2.08013 -3.13835 1.05352 -1.04799 2.11943 0.02103 -2.07808 -1.03652 -3.13492 1.04915 0.01356 -3.13279 2.07236 -1.07400 -2.03873 1.09811 -3.13921 -1.05045 1.05512 1.06998 -3.12445 -1.01888 -1.06664 1.02211 3.12768 3.13923 -1.05561 1.04973 1.07139 -3.12345 -1.01810 -1.07803 1.01031 3.11566</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">0.000070 0.000018 0.008110 0.001966</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.106407e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 3 3 4 5 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">3 8 3 4 5 10 11 9 9 12 13 9 16 17 14 18 19 15 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">2.2785 1.9047 2.0669 1.7586 1.7395 1.4896 1.495 1.274 1.387 1.4739 1.4702 1.5307 1.1029 1.1013 1.5265 1.1066 1.1076 1.5255 1.1069 1.1062 1.1002 1.1067 1.1069 1.1074 1.0993 1.1076 1.1058 1.1035 1.1033 1.1059 1.1035 1.103</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">3 1 1 1 2 2 4 3 3 9 9 12 1 1 1 9 9 16 6 6 7 4 4 4 14 14 18 5 5 5 15 15 20 7 7 7 22 22 23 7 7 7 25 25 26 10 10 10 28 28 29 11 11 11 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 3 3 3 3 3 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">8 2 4 5 4 5 5 10 11 12 13 13 9 16 17 16 17 17 7 8 8 14 18 19 18 19 19 15 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">94.6768 117.8634 104.6918 100.0054 115.496 118.7961 96.7622 117.6792 117.5717 119.0492 124.9023 116.0426 105.8721 107.9505 107.7608 113.0039 112.7787 109.1871 122.3904 120.4366 117.1724 106.3309 108.8528 108.9856 112.0765 111.6618 108.8369 106.1269 108.7519 108.5697 111.9011 112.1055 109.2439 108.3764 110.4805 110.5087 109.3799 109.3232 108.7534 110.3993 111.4562 110.4867 108.153 108.0744 108.1612 109.6842 110.9632 110.7492 108.342 108.4679 108.562 109.7024 110.9103 110.6247 108.3439 108.5503 108.6428</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="57">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">8 8 8 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 12 12 13 13 9 9 9 13 13 13 9 9 9 12 12 12 1 1 16 16 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">3 3 3 8 8 8 4 4 4 5 5 5 10 10 10 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">2 4 5 9 16 17 10 10 10 11 11 11 14 18 19 15 20 21 6 8 6 8 22 23 24 22 23 24 25 26 27 25 26 27 6 7 6 7 6 7 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">177.6502 -52.4114 47.3686 174.1367 52.8592 -64.9501 -92.0543 39.2706 165.7084 174.6643 44.9824 -79.06 -173.8185 -52.8948 65.6786 -172.3504 -51.8056 66.9605 0.2878 -179.4404 179.3694 -0.3588 -0.5758 -120.3992 119.195 -179.7375 60.4391 -59.9667 121.5916 1.3722 -118.9164 -59.302 -179.5214 60.19 0.7441 -179.5221 118.7009 -61.5653 -116.8599 62.8738 -179.8086 -60.1409 60.502 61.3621 -178.9702 -58.3273 -61.0486 58.6192 179.262 179.9128 -60.4387 60.1878 61.4289 -178.9226 -58.2961 -61.7119 57.9367</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.521976"
                                 y3="0.095878"
                                 z3="-1.715994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.879868"
                                 y3="-0.077162"
                                 z3="-2.402766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="1.457146"
                                 y3="-0.060233"
                                 z3="-1.124443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.481043"
                                 y3="1.156054"
                                 z3="0.000527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.31327"
                                 y3="-1.388461"
                                 z3="-0.145149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.127914"
                                 y3="0.260582"
                                 z3="-1.618353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.718939"
                                 y3="0.180586"
                                 z3="0.580872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.326675"
                                 y3="0.059103"
                                 z3="-0.069166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.783185"
                                 y3="0.175164"
                                 z3="-0.44771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.756169"
                                 y3="1.803546"
                                 z3="0.298725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.507383"
                                 y3="-2.184433"
                                 z3="0.127806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.15869"
                                 y3="0.294605"
                                 z3="0.259011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.349604"
                                 y3="0.082521"
                                 z3="2.006483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.371905"
                                 y3="2.85394"
                                 z3="1.325212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.970099"
                                 y3="-3.324733"
                                 z3="0.973738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.983842"
                                 y3="0.899562"
                                 z3="0.570161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.100579"
                                 y3="-0.883285"
                                 z3="0.47261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.460284"
                                 y3="1.057819"
                                 z3="0.709472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.165284"
                                 y3="2.258052"
                                 z3="-0.625296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.94085"
                                 y3="-2.546119"
                                 z3="-0.825698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.238957"
                                 y3="-1.566039"
                                 z3="0.678365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.296024"
                                 y3="0.361212"
                                 z3="-0.841071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.591556"
                                 y3="1.202599"
                                 z3="0.708456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.712076"
                                 y3="-0.589088"
                                 z3="0.614959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.709791"
                                 y3="0.929559"
                                 z3="2.310967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.812188"
                                 y3="-0.859615"
                                 z3="2.214078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.245734"
                                 y3="0.098701"
                                 z3="2.649348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.234103"
                                 y3="3.466724"
                                 z3="1.61154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.596059"
                                 y3="3.524124"
                                 z3="0.927619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.958107"
                                 y3="2.395718"
                                 z3="2.232355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.756512"
                                 y3="-4.048984"
                                 z3="1.214166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.539394"
                                 y3="-2.958419"
                                 z3="1.914103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.166839"
                                 y3="-3.858577"
                                 z3="0.44527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 18 N 1 O 3 P 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">253.19426099999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H18NO3PS2/c1-5-11-13(14,12-6-2)15-7-8(10)9(3)4/h5-7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,10,11,8,9,7,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(11,12)/CRV:8.3,10.1,13.4,14.1/rA:33SS1P4OOO1NCC3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s1;s6s7s8;s4;s5;s7;s7;s10;s11;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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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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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="210">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="210">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="210">0.74113 1.22721 0.97918 1.00665 1.09244 0.88783 1.78880 1.81197 1.79443 0.21193 0.20840 0.21140 0.58355 0.87756 0.65162 0.33256 0.92594 0.47854 0.74109 1.22729 0.97797 1.00896 1.07039 0.94978 1.79456 1.80483 1.79741 0.21184 0.21019 0.21133 0.65080 0.77571 0.68591 0.55031 0.88341 0.64671 0.74229 1.22724 0.95423 1.02513 1.02145 0.52600 1.83443 1.82881 1.83121 0.16127 0.16598 0.16353 0.65166 0.54265 0.60404 0.56105 0.41099 0.30973 1.13235 0.85941 0.92949 0.95079 1.09567 1.15575 1.18961 0.34624 0.36910 0.42577 1.13236 0.85941 0.92976 0.95056 1.11258 1.11004 1.21815 0.37266 0.32333 0.44501 1.13244 0.85925 0.97005 0.84613 1.29042 1.04237 1.07860 0.42334 0.37963 0.22016 1.15919 0.83114 0.82010 0.67934 0.94429 1.19220 0.93955 0.08067 0.44399 0.04957 1.17421 0.81412 0.71348 0.84162 0.86443 0.97314 0.86217 0.08775 0.28911 0.11189 1.17445 0.81414 0.78938 0.17519 0.89849 0.76042 0.86190 0.03749 0.14455 0.03380 1.17443 0.81425 0.75072 0.58671 0.75313 0.88418 0.94176 0.06376 0.09904 0.14175 1.17443 0.81425 0.75057 0.58722 0.78025 0.84883 0.95055 0.07603 0.07098 0.15465 1.17425 0.81442 0.73197 0.70395 0.76201 0.94618 0.97832 0.08103 0.20024 0.24407 1.17425 0.81443 0.73408 0.70059 0.95447 0.95272 0.78351 0.19918 0.21869 0.08906 1.17421 0.81434 0.72801 0.66870 0.92556 0.89932 0.90200 0.21710 0.16810 0.17342 1.17421 0.81434 0.72805 0.66870 0.92090 0.89257 0.91338 0.20999 0.15631 0.19190 0.49874 0.19857 0.49867 0.19834 0.51735 0.27604 0.51062 0.25131 0.51038 0.25161 0.51757 0.27674 0.49969 0.21523 0.51310 0.25645 0.51309 0.25643 0.51216 0.25184 0.51217 0.25192 0.51040 0.24967 0.51149 0.27717 0.50945 0.25370 0.51200 0.26256 0.51153 0.27734 0.51207 0.26282 0.50925 0.25296</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6684 -0.3220 7.5531</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.5894</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.1510 -107.8427 -124.0107</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1530 -5.9504 0.9475</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.5172 2.8254 -13.3426 -0.1530 -5.9504 0.9475</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-96.1791 -0.9802 163.0795 10.1252 4.0413 112.1061 -21.6169 0.9388 48.0161 -2.4226</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4374.9275 -1381.3051 -1431.5699 82.2523 210.3045 81.6842 -20.7882 268.1614 -20.4665 -975.2078 -1085.9747 -474.1402 2.6106 101.2572 36.2329</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.43635"
                                 y3="0.161676"
                                 z3="-1.935317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.238238"
                                 y3="-0.256796"
                                 z3="-2.368859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="1.63294"
                                 y3="-0.233355"
                                 z3="-1.067164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.770357"
                                 y3="0.883647"
                                 z3="0.284141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.29834"
                                 y3="-1.655958"
                                 z3="-0.123754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.175774"
                                 y3="0.670829"
                                 z3="-1.71495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.681215"
                                 y3="0.277483"
                                 z3="0.527771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.343092"
                                 y3="-0.037318"
                                 z3="-0.272183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.80307"
                                 y3="0.333275"
                                 z3="-0.544396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.379226"
                                 y3="2.217266"
                                 z3="0.02033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.454078"
                                 y3="-2.33461"
                                 z3="0.538691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.099525"
                                 y3="0.613921"
                                 z3="0.309468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.314475"
                                 y3="-0.116607"
                                 z3="1.895904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.513498"
                                 y3="2.9038"
                                 z3="1.377151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.905771"
                                 y3="-3.633707"
                                 z3="1.120687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.858727"
                                 y3="0.629214"
                                 z3="0.460901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.222049"
                                 y3="-1.082341"
                                 z3="0.053496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.360045"
                                 y3="2.071686"
                                 z3="-0.471015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.718298"
                                 y3="2.786457"
                                 z3="-0.662239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.2394"
                                 y3="-2.520641"
                                 z3="-0.218915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.854626"
                                 y3="-1.663994"
                                 z3="1.321908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.233135"
                                 y3="0.883562"
                                 z3="-0.748815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.397298"
                                 y3="1.468464"
                                 z3="0.946595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.74514"
                                 y3="-0.252081"
                                 z3="0.551107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.549561"
                                 y3="0.697959"
                                 z3="2.608367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.241483"
                                 y3="-0.342145"
                                 z3="1.975444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.880397"
                                 y3="-1.017271"
                                 z3="2.20476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.95973"
                                 y3="3.90684"
                                 z3="1.244532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.527695"
                                 y3="3.023163"
                                 z3="1.858497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.163759"
                                 y3="2.318032"
                                 z3="2.048964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.71811"
                                 y3="-4.187557"
                                 z3="1.626935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.111526"
                                 y3="-3.430084"
                                 z3="1.859265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.490152"
                                 y3="-4.27191"
                                 z3="0.32289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 18 N 1 O 3 P 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">253.19426099999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H18NO3PS2/c1-5-11-13(14,12-6-2)15-7-8(10)9(3)4/h5-7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,10,11,8,9,7,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(11,12)/CRV:8.3,10.1,13.4,14.1/rA:33SS1P4OOO1NCC3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s1;s6s7s8;s4;s5;s7;s7;s10;s11;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.723664 0.000000 2.278530 2.066868 0.000000 3.211976 3.239397 1.758579 0.000000 3.097531 3.280451 1.739476 2.615104 0.000000 2.795039 6.513650 4.935676 5.339089 5.288056 0.000000 4.075458 7.520289 5.571805 5.490576 5.381323 2.332378 0.000000 1.904677 5.043095 3.086614 3.294121 3.101481 2.437576 2.491153 0.000000 2.750540 6.338316 4.502503 4.680344 4.577723 1.273989 1.387009 1.530678 0.000000 3.997183 3.545012 2.783008 1.489583 4.023797 6.021685 6.383510 4.361693 5.542971 0.000000 4.550465 3.658697 2.769171 3.299916 1.495036 6.768071 6.668205 4.511492 5.994021 4.581907 0.000000 5.195074 8.800562 6.923805 6.875222 6.802404 2.793265 1.473924 3.856582 2.466081 7.654152 8.111923 0.000000 4.799927 7.819585 5.768042 5.427136 5.265612 3.698319 1.470236 2.931423 2.533573 6.432960 6.327540 2.497370 0.000000 5.214718 4.954514 4.073304 2.414115 4.951840 6.849458 6.781847 5.122867 6.210140 1.526539 5.305420 8.021323 6.584621 0.000000 5.406443 5.035468 4.052595 4.596154 2.414353 7.238230 6.845682 5.042738 6.378294 5.972339 1.525456 8.232533 6.342075 6.570701 0.000000 2.477672 5.057439 3.047526 2.647275 3.196369 3.178800 2.845105 1.102854 2.208771 3.633229 4.445783 4.243528 2.940438 4.169551 5.123502 0.000000 2.473920 5.142324 3.182392 3.587869 2.590910 3.165130 2.849834 1.101268 2.204784 4.884434 3.913758 4.240006 2.950483 5.621005 4.175120 1.796498 0.000000 4.494989 3.006406 2.941344 2.123394 4.273938 6.799022 7.334580 5.158190 6.404017 1.106625 4.610393 8.619661 7.412162 2.196536 6.099176 4.554913 5.587360 0.000000 3.626666 3.805806 3.048035 2.125801 4.494595 5.434706 6.071722 4.183056 5.145363 1.107567 5.311208 7.221277 6.348282 2.192082 6.665769 3.543473 4.911774 1.800776 0.000000 4.863332 3.122060 2.920944 3.741701 2.127075 7.319703 7.502129 5.212385 6.690457 4.821296 1.106934 8.924256 7.294183 5.700782 2.193631 5.213289 4.695470 4.600823 5.538553 0.000000 4.977258 3.968517 3.040872 2.956868 2.124154 7.144202 6.864196 4.775775 6.283446 4.121199 1.106162 8.335613 6.386053 4.580847 2.195584 4.448497 4.308882 4.174365 5.003457 1.804447 0.000000 4.993802 8.699950 6.963608 7.079258 7.035625 2.282851 2.098919 4.025871 2.499964 7.766492 8.432529 1.100236 3.417036 8.283201 8.652441 4.545717 4.538423 8.679375 7.207699 9.146214 8.728677 0.000000 5.884226 9.409636 7.508372 7.221921 7.465871 3.557417 2.130444 4.493260 3.200270 7.867211 8.733491 1.106726 2.784204 8.051476 8.910515 4.640998 4.973624 8.891825 7.413310 9.584567 8.834444 1.800965 0.000000 5.876798 9.446021 7.553490 7.605514 7.213661 3.548016 2.130908 4.483521 3.193516 8.507921 8.459566 1.106873 2.781180 8.879585 8.384286 4.966069 4.625505 9.452461 8.149100 9.298454 8.748920 1.800453 1.799355 0.000000 5.533963 8.471042 6.421463 5.808445 6.042148 4.339531 2.126738 3.702257 3.260392 6.645054 7.037309 2.773876 1.107424 6.568281 7.123003 3.443388 3.887691 7.688457 6.542861 8.027633 6.946035 3.760258 2.601787 3.155227 0.000000 4.336633 6.993397 4.927519 4.523044 4.320078 3.939293 2.133665 2.439642 2.668551 5.632407 5.299289 3.443537 1.099321 5.788260 5.363274 2.269227 2.298046 6.571822 5.694329 6.292943 5.305159 4.227757 3.781006 3.783181 1.787030 0.000000 5.512859 8.495368 6.458861 6.263648 5.713949 4.325541 2.127993 3.678787 3.246917 7.376778 6.681073 2.781941 1.107635 7.545968 6.442103 3.857777 3.420377 8.314170 7.350743 7.669800 6.823358 3.763864 3.172199 2.607173 1.792865 1.787295 0.000000 5.972524 5.519966 4.923975 3.387722 5.964658 7.541533 7.601850 6.030844 7.012880 2.165713 6.301555 8.756098 7.481849 1.105803 7.614856 5.092890 6.617989 2.543844 2.536175 6.597909 5.572362 8.957493 8.710589 9.672240 7.384297 6.755792 8.482703 0.000000 5.141848 5.617351 4.378982 2.667398 5.086856 6.358115 6.036749 4.706141 5.636038 2.180237 5.595159 7.219695 5.771150 1.103517 6.708296 3.657770 5.260636 3.112786 2.538990 6.162738 4.900828 7.555448 7.155710 8.082736 5.634484 5.054273 6.759621 1.791246 0.000000 5.786635 5.113947 4.308508 2.667139 4.898274 7.554469 7.302844 5.589910 6.802045 2.177384 4.942839 8.614621 6.922312 1.103311 6.153652 4.642676 5.897435 2.539589 3.107957 5.344320 4.059643 8.966219 8.673447 9.392419 6.928653 6.024830 7.795425 1.792498 1.791700 0.000000 6.446400 5.629191 4.906269 5.330895 3.389639 8.337264 7.880107 6.109377 7.458956 6.611942 2.165041 9.268513 7.282654 7.098704 1.105862 6.111848 5.257654 6.632616 7.407888 2.541164 2.545594 9.725365 9.915305 9.395316 8.007195 6.285396 7.343356 8.107027 7.311990 6.534478 0.000000 5.449359 5.698219 4.365195 4.639326 2.667356 6.926286 6.203974 4.698838 5.938393 6.072998 2.178629 7.571856 5.529010 6.505078 1.103533 4.723899 3.770712 6.384005 6.735839 3.110268 2.538942 8.103354 8.197166 7.669736 6.271174 4.559773 5.555207 7.591061 6.466653 6.106430 1.791327 0.000000 5.335503 5.140278 4.273471 5.163311 2.660730 7.096078 6.890717 5.129634 6.355444 6.556782 2.174593 8.203375 6.544108 7.324582 1.102960 5.436662 4.195468 6.660930 7.130433 2.533844 3.108223 8.539908 8.987651 8.280130 7.437856 5.665605 6.555677 8.360684 7.455038 7.014815 1.793189 1.792338 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5122410 0.2176745 0.2058904</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= 200 202 202 202 202 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 9591 NPrTT= 45516 LenC2= 8272 LenP2D= 24459.</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= 210 RedAO= T EigKep= 4.13D-03 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 201 201 202 202 202 MxSgAt= 33 MxSgA2= 33.</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">-1731.95956979055</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.49223735847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.467332432082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.15796513824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.665727779767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.30303689873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145071760493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.32181592915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018779030419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.39936404715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077548118003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.40789735475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008533307594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.40840220607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000504851320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.40845290580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050699730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.40846407447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011168675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.40857760933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113534856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.40857605794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001551391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.40857814627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002088328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.40857813448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000011793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.40857818892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.40857819049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.40857819076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.40857819076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-1732.40857819</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.727674341936e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.089456443404e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.131875228753e+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=250283386.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153436 IEndB=      153436 NGot=   402653184 MDV=   157066659</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   157066659 LenY=   157022118</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=  22155 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">-2.62949419e-01 -1.26703942e-01 2.97161678e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">16 16 15 8 8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031990871 0.004421132 -0.042932815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.057761389 -0.000655898 -0.054992533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022071992 0.000813587 0.009906008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001589633 0.026359719 0.023614217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002266017 -0.029423393 0.019893722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020545154 0.004913447 -0.066228323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005959221 0.000007577 0.008385150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000098955 -0.001456498 0.025415062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006904610 -0.002803674 0.059496885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000779613 0.011747137 0.008055629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002149810 -0.012031261 0.006585168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001752314 0.000268112 -0.009232269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002817323 -0.000138195 -0.001778082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001844564 0.005977685 0.004008591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001040841 -0.006676140 0.003283322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000050511 -0.002650113 -0.004650858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000311040 0.003216732 -0.004381858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003836703 0.001037127 -0.000861087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001836592 -0.002155662 0.001778843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001589908 0.001826743 0.001934490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003971804 -0.001387278 -0.000524113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004577069 -0.000596292 0.005767322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000781005 0.002010075 0.002627074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001014399 -0.002106351 0.002410261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001591792 0.000745912 0.001574964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001465479 -0.001023816 0.001417400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000971625 0.000231269 -0.003445821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005557145 0.003153491 0.001658300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000781806 0.001402996 -0.003682325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000039386 -0.003742365 0.003351356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005178169 -0.003827371 0.001539172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000051416 0.003246089 0.003873073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000566116 -0.000704521 -0.003865923</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066228323</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015085143</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">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">-1732.45347177655</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.45369103839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000219261836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.45368329798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007740412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.45369278143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009483453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.45369523821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002456784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.45369385550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001382714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.45369596339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002107895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.45369602957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.45369618333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000153764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.45369618588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.45369618617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.45369618623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.45369618621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</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">-1732.45369619</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.726313220363e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.977393231089e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.076686664799e+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=250283386.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153436 IEndB=      153436 NGot=   402653184 MDV=   157066659</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   157066659 LenY=   157022118</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=  22155 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">
                  <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="210">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="210">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="210">-88.105194 -88.060102 -76.486652 -18.795223 -18.793282 -18.741769 -14.048525 -10.012746 -9.958602 -9.956686 -9.949445 -9.944583 -9.932249 -9.897671 -9.897643 -7.704471 -7.660641 -6.457268 -5.728186 -5.723970 -5.712811 -5.687014 -5.673420 -5.672998 -4.673885 -4.673400 -4.672616 -0.956407 -0.955447 -0.924763 -0.866781 -0.737984 -0.707749 -0.687602 -0.674125 -0.667729 -0.652614 -0.600163 -0.574877 -0.561484 -0.516096 -0.500425 -0.466475 -0.459599 -0.444245 -0.438691 -0.428438 -0.426118 -0.411826 -0.408817 -0.386982 -0.373386 -0.373045 -0.370019 -0.361296 -0.352327 -0.348200 -0.345908 -0.344221 -0.331318 -0.326334 -0.322015 -0.310313 -0.294461 -0.290614 -0.253570 -0.247254 -0.223677 -0.214923 -0.214623 -0.209358 -0.205756 -0.096691 -0.033923 -0.029372 -0.022806 -0.017743 0.021182 0.067403 0.077396 0.080088 0.085598 0.088436 0.095583 0.102603 0.106770 0.110260 0.115545 0.122304 0.132651 0.155988 0.161510 0.162422 0.163362 0.165268 0.166995 0.180112 0.181205 0.184769 0.187031 0.188299 0.189507 0.192736 0.214602 0.220540 0.246713 0.251337 0.259594 0.266409 0.266763 0.269832 0.272660 0.276631 0.282498 0.286502 0.301515 0.305198 0.317592 0.327471 0.333742 0.338373 0.353219 0.389824 0.410032 0.419161 0.430008 0.433325 0.442856 0.455487 0.474862 0.487606 0.499435 0.518982 0.558858 0.576075 0.585634 0.596685 0.612676 0.628766 0.633059 0.653797 0.657785 0.676144 0.711046 0.760251 0.785568 0.787954 0.795965 0.813946 0.831188 0.834672 0.859606 0.871971 0.885594 0.900874 0.915530 0.921613 0.956138 0.961132 0.970066 0.998146 1.021912 1.029990 1.032178 1.063369 1.066431 1.070230 1.072680 1.080509 1.082774 1.102472 1.105755 1.127489 1.140163 1.198250 1.234311 1.237307 1.244979 1.267129 1.393013 1.520759 1.639906 1.648614 4.616249 4.680427 4.710225 5.116752 5.124374 5.142716 5.148023 5.212552 5.253817 6.275805 7.290756 7.361584 22.404143 22.471620 22.483831 22.511380 22.564135 22.604149 22.611126 22.615042 31.470578 41.428863 41.495298 41.540349 166.643283 191.480161 191.592610</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="210">121.096224 121.096328 106.132498 29.118317 29.118401 29.117852 22.047204 15.958206 15.960502 15.960481 15.957688 15.955111 15.957438 15.956797 15.956719 18.394943 18.392977 15.607545 17.454901 17.461387 17.476530 17.448502 17.469540 17.470111 14.671429 14.675543 14.674955 2.489197 2.433470 2.646359 2.103192 1.803563 1.659812 1.561169 1.593106 1.920186 1.914274 1.918025 1.753973 1.529302 1.982833 1.623798 1.337029 1.641854 1.022019 1.461145 1.164089 1.118035 1.770656 1.031160 1.623406 1.158055 1.265798 1.425049 1.472278 1.354710 1.373325 1.609755 1.546989 1.246810 1.355382 1.551059 1.794838 1.982441 2.175560 2.107742 2.122888 1.901484 1.988640 2.145101 1.975527 1.913406 3.058260 2.187661 2.344569 2.414558 2.381845 2.400235 1.355270 1.615718 1.796120 1.438520 1.336155 1.187445 1.217459 1.146217 1.276557 1.261665 1.322765 0.989114 1.382439 1.061009 1.042926 1.107743 0.988319 1.052574 1.228404 1.496642 1.311474 1.398993 1.264249 1.293729 1.393242 1.593562 1.414874 1.330790 1.873460 1.405260 1.383722 1.365818 1.478927 1.501585 1.333035 1.308486 1.511145 1.264883 1.047796 2.275299 2.044103 2.104778 1.586773 2.188836 2.565603 1.926882 1.674070 2.657156 2.494598 2.431762 2.723552 2.694087 3.123519 3.063828 2.295162 2.428978 2.668783 2.631665 2.597730 2.483941 2.525956 2.479368 2.457911 2.727998 2.647116 2.494240 2.720942 2.646307 2.768612 2.735673 2.789857 2.698631 2.887141 3.025485 2.969268 2.816334 2.954845 3.004010 2.992066 3.035480 2.961556 2.824868 2.624581 2.808983 2.921872 2.791284 2.544823 2.536032 2.592022 2.607993 2.623590 2.610122 2.691758 2.709465 2.742809 2.954308 2.764533 2.657675 2.816210 2.720425 2.919398 3.842458 4.821427 5.146101 5.163925 11.839313 11.591045 11.525097 13.825297 13.840194 13.838930 13.852204 13.700030 13.788342 25.407676 29.516320 29.691735 57.406179 57.405133 57.404900 57.391221 57.395837 57.385588 57.381734 57.382020 80.072481 105.852118 105.849117 105.845990 431.470022 494.974982 495.148720</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.726313220363D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9158.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Nov  5 00:59:51 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S S P O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.188865 -0.198480 0.438323 -0.454196 -0.453854 -0.242398 -0.140053 -0.731930 0.310162 -0.209736 -0.207761 -0.636442 -0.620967 -0.670759 -0.670344 0.302699 0.302988 0.206614 0.238064 0.238006 0.205688 0.285082 0.230455 0.230476 0.236006 0.235904 0.239935 0.211337 0.236856 0.225445 0.211124 0.225106 0.237786</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-18.74177 -14.04853 -10.01275 -9.95860 -9.95669 -9.94944 -9.94458 -9.93225 -9.89767 -9.89764 -7.70447 -7.66064 -6.45727 -5.72819 -5.72397 -5.71281 -5.68701 -5.67342 -5.67300 -4.67389 -4.67340 -4.67262 -0.95641 -0.95545 -0.92476 -0.86678 -0.73798 -0.70775 -0.68760 -0.67412 -0.66773 -0.65261 -0.60016 -0.57488 -0.56148 -0.51610 -0.50042 -0.46648 -0.45960 -0.44425 -0.43869 -0.42844 -0.42612 -0.41183 -0.40882 -0.38698 -0.37339 -0.37304 -0.37002 -0.36130 -0.35233 -0.34820 -0.34591 -0.34422 -0.33132 -0.32633 -0.32202 -0.31031 -0.29446 -0.29061 -0.25357 -0.24725 -0.22368 -0.21492 -0.21462 -0.20936 -0.20576</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.09669 -0.03392 -0.02937 -0.02281 -0.01774 0.02118 0.06740 0.07740 0.08009 0.08560 0.08844 0.09558 0.10260 0.10677 0.11026 0.11554 0.12230 0.13265 0.15599 0.16151 0.16242 0.16336 0.16527 0.16700 0.18011 0.18121 0.18477 0.18703 0.18830 0.18951 0.19274 0.21460 0.22054 0.24671 0.25134 0.25959 0.26641 0.26676 0.26983 0.27266 0.27663 0.28250 0.28650 0.30152 0.30520 0.31759 0.32747 0.33374 0.33837 0.35322 0.38982 0.41003 0.41916 0.43001 0.43333 0.44286 0.45549 0.47486 0.48761 0.49943 0.51898 0.55886 0.57608 0.58563 0.59668 0.61268 0.62877 0.63306 0.65380 0.65778 0.67614 0.71105 0.76025 0.78557 0.78795 0.79596 0.81395 0.83119 0.83467 0.85961 0.87197 0.88559 0.90087 0.91553 0.92161 0.95614 0.96113 0.97007 0.99815 1.02191 1.02999 1.03218 1.06337 1.06643 1.07023 1.07268 1.08051 1.08277 1.10247 1.10575 1.12749 1.14016 1.19825 1.23431 1.23731 1.24498 1.26713 1.39301 1.52076 1.63991 1.64861 4.61625 4.68043 4.71023 5.11675 5.12437 5.14272 5.14802 5.21255 5.25382 6.27580 7.29076 7.36158 22.40414 22.47162 22.48383 22.51138 22.56413 22.60415 22.61113 22.61504 31.47058 41.42886 41.49530 41.54035 166.64328 191.48016 191.59261</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="210">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="210">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="210">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="210">0.74119 1.22712 0.98043 1.00631 1.10197 0.90390 1.78696 1.81089 1.79326 0.21330 0.20940 0.21212 0.53878 0.85318 0.62638 0.41001 0.94774 0.51077 0.74114 1.22722 0.97891 1.00910 1.08033 0.93241 1.79155 1.80442 1.79699 0.21300 0.21115 0.21205 0.59786 0.75805 0.66780 0.57225 0.92798 0.72237 0.74240 1.22706 0.95721 1.02387 1.01348 0.63810 1.83082 1.82675 1.82817 0.16396 0.16701 0.16510 0.57580 0.50337 0.54601 0.54382 0.39186 0.29799 1.13251 0.85931 0.94213 0.96446 1.26207 1.01529 1.09549 0.47344 0.29120 0.44146 1.13250 0.85932 0.94178 0.96632 1.10474 1.08964 1.18351 0.40303 0.37779 0.42423 1.13255 0.85917 0.97416 0.86747 1.27160 1.04759 1.04923 0.43333 0.38496 0.25501 1.15919 0.83116 0.82209 0.67263 0.96001 1.16124 0.95655 0.09152 0.40272 0.06579 1.17428 0.81414 0.71212 0.85003 0.85645 0.96890 0.83868 0.10125 0.26782 0.17839 1.17455 0.81416 0.78920 0.21537 0.87975 0.75724 0.84086 0.04809 0.14852 0.02018 1.17446 0.81428 0.74979 0.59922 0.92689 0.71173 0.92968 0.17087 0.03241 0.11073 1.17447 0.81426 0.75096 0.59770 0.79085 0.86969 0.90414 0.09156 0.07624 0.13362 1.17424 0.81438 0.73288 0.69971 0.76584 0.93779 0.98671 0.07730 0.19703 0.22199 1.17424 0.81442 0.73322 0.71090 0.95727 0.94152 0.79347 0.19962 0.21218 0.08911 1.17423 0.81437 0.72784 0.67223 0.93161 0.91166 0.87195 0.22575 0.19319 0.12940 1.17423 0.81437 0.72781 0.67479 0.91755 0.87571 0.92318 0.19946 0.13740 0.21196 0.50246 0.19735 0.50258 0.18324 0.51109 0.25266 0.51393 0.26517 0.51151 0.25859 0.51422 0.26081 0.50253 0.21158 0.51047 0.26416 0.51034 0.26366 0.50999 0.25523 0.51424 0.22468 0.50986 0.25417 0.50655 0.28015 0.50917 0.26646 0.50859 0.26169 0.50645 0.28183 0.50916 0.26743 0.50809 0.25459</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S S P O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.126289 -0.244578 0.557220 -0.477371 -0.482861 -0.275055 -0.122898 -0.762055 0.312074 -0.220052 -0.203472 -0.607881 -0.625947 -0.652240 -0.656450 0.300191 0.314171 0.236251 0.220900 0.229902 0.224964 0.285890 0.225363 0.225999 0.234778 0.261073 0.235970 0.213301 0.224365 0.229712 0.211721 0.223406 0.237317</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">-6.20124236e-01 -4.62609632e-02 2.97863269e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.5762 -0.1176 7.5709</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.7342</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.3192 -5.7661 -0.6198</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.7970 6.7485 -13.5454 2.3192 -5.7661 -0.6198</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-130.1533 11.7769 169.1033 9.8630 2.1981 119.8319 -26.4440 1.2166 55.7246 -12.8910</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4615.8646 -1588.0635 -1511.4559 169.7028 208.7818 181.3815 9.0450 267.0096 18.0217 -1020.5331 -1141.0389 -525.6612 9.6979 101.6843 72.6354</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1732.4536962</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.692E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.533E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.053377,5.0173195,-10.0706966,1.724246,-4.2869428,-0.4607941</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H18N1O3P1S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6201242 -0.046261 2.9786327</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.43634963"
                        y3="0.16167631"
                        z3="-1.93531675">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000033563 0.000019606 -0.000059045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000009168 -0.000009688 -0.000033353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000066211 -0.000063476 0.000040914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000042621 -0.000062363 0.000047290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000005556 0.000060176 -0.000008514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000029484 -0.000015529 0.000002874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000013098 -0.000024094 -0.000054065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000007857 0.000036274 0.000046708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000014777 -0.000011612 0.000022465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000035964 0.000098521 -0.000006154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000053728 -0.000024021 0.000018490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000028449 0.000008470 0.000017836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000009732 0.000015560 0.000035488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000007659 -0.000000080 -0.000048231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001157 0.000016852 0.000019935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000008890 -0.000018949 0.000005834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000011440 -0.000006890 0.000002991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000016764 -0.000013073 -0.000006568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000007340 -0.000028065 0.000010381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000012876 -0.000006208 0.000003719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000024028 0.000016206 -0.000012226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006385 -0.000000657 -0.000003185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000013604 0.000003902 -0.000000188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000012974 0.000005694 -0.000007534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002423 0.000016323 0.000006063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006544 -0.000002301 -0.000018276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000008615 0.000012194 -0.000009942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000009518 -0.000004923 0.000003317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002447 0.000005259 -0.000000926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001224 -0.000008653 -0.000012390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000006237 -0.000003582 -0.000002050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000004039 -0.000001455 -0.000004020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000011337 -0.000009417 0.000002363</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="3.23823833"
                        y3="-0.25679585"
                        z3="-2.3688593"/>
                  <atom elementType="P"
                        id="a3"
                        x3="1.63293957"
                        y3="-0.23335546"
                        z3="-1.06716388"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.77035719"
                        y3="0.88364675"
                        z3="0.28414061"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.29833952"
                        y3="-1.65595786"
                        z3="-0.12375405"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.1757738"
                        y3="0.67082875"
                        z3="-1.71495037"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.68121453"
                        y3="0.27748299"
                        z3="0.52777077"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.34309161"
                        y3="-0.03731818"
                        z3="-0.27218276"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.80306979"
                        y3="0.33327523"
                        z3="-0.54439603"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.37922633"
                        y3="2.21726603"
                        z3="0.02033033"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.45407793"
                        y3="-2.33460997"
                        z3="0.53869054"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.09952525"
                        y3="0.6139213"
                        z3="0.30946791"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.31447488"
                        y3="-0.1166075"
                        z3="1.89590383"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.51349836"
                        y3="2.90379976"
                        z3="1.37715127"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.90577083"
                        y3="-3.63370748"
                        z3="1.12068709"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.85872741"
                        y3="0.62921435"
                        z3="0.46090145"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.22204942"
                        y3="-1.08234138"
                        z3="0.05349648"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.36004461"
                        y3="2.07168628"
                        z3="-0.47101507"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.71829819"
                        y3="2.78645696"
                        z3="-0.66223876"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.23939989"
                        y3="-2.5206407"
                        z3="-0.21891487"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.85462581"
                        y3="-1.6639935"
                        z3="1.32190755"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.23313488"
                        y3="0.88356238"
                        z3="-0.7488148"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.39729812"
                        y3="1.46846396"
                        z3="0.94659517"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.7451398"
                        y3="-0.25208058"
                        z3="0.55110725"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.54956081"
                        y3="0.69795894"
                        z3="2.60836691"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.2414825"
                        y3="-0.34214504"
                        z3="1.97544395"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.88039696"
                        y3="-1.01727114"
                        z3="2.20475999"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.95973019"
                        y3="3.90684032"
                        z3="1.24453154"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.52769548"
                        y3="3.02316344"
                        z3="1.85849697"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.1637586"
                        y3="2.31803238"
                        z3="2.04896419"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.7181096"
                        y3="-4.18755705"
                        z3="1.62693464"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.11152599"
                        y3="-3.43008388"
                        z3="1.85926471"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.49015198"
                        y3="-4.27190956"
                        z3="0.32289047"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">253.19426099999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H18NO3PS2/c1-5-11-13(14,12-6-2)15-7-8(10)9(3)4/h5-7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,10,11,8,9,7,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(11,12)/CRV:8.3,10.1,13.4,14.1/rA:33SS1P4OOO1NCC3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s1;s6s7s8;s4;s5;s7;s7;s10;s11;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200587</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H18NO3PS2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.43635"
                        y3="0.16168"
                        z3="-1.93532"/>
                  <atom elementType="S"
                        id="a2"
                        x3="3.23824"
                        y3="-0.2568"
                        z3="-2.36886"/>
                  <atom elementType="P"
                        id="a3"
                        x3="1.63294"
                        y3="-0.23336"
                        z3="-1.06716"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.77036"
                        y3="0.88365"
                        z3="0.28414"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.29834"
                        y3="-1.65596"
                        z3="-0.12375"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.17577"
                        y3="0.67083"
                        z3="-1.71495"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.68122"
                        y3="0.27748"
                        z3="0.52777"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.34309"
                        y3="-0.03732"
                        z3="-0.27218"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.80307"
                        y3="0.33328"
                        z3="-0.5444"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.37923"
                        y3="2.21727"
                        z3="0.02033"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.45408"
                        y3="-2.33461"
                        z3="0.53869"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.09952"
                        y3="0.61392"
                        z3="0.30947"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.31448"
                        y3="-0.11661"
                        z3="1.8959"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.5135"
                        y3="2.9038"
                        z3="1.37715"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.90577"
                        y3="-3.63371"
                        z3="1.12069"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.85873"
                        y3="0.62921"
                        z3="0.4609"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.22205"
                        y3="-1.08234"
                        z3="0.0535"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.36004"
                        y3="2.07169"
                        z3="-0.47102"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.7183"
                        y3="2.78646"
                        z3="-0.66224"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.2394"
                        y3="-2.52064"
                        z3="-0.21892"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.85463"
                        y3="-1.66399"
                        z3="1.32191"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.23313"
                        y3="0.88356"
                        z3="-0.74882"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.3973"
                        y3="1.46846"
                        z3="0.9466"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.74514"
                        y3="-0.25208"
                        z3="0.55111"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.54956"
                        y3="0.69796"
                        z3="2.60837"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.24148"
                        y3="-0.34215"
                        z3="1.97544"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.8804"
                        y3="-1.01727"
                        z3="2.20476"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.95973"
                        y3="3.90684"
                        z3="1.24453"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.5277"
                        y3="3.02316"
                        z3="1.8585"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.16376"
                        y3="2.31803"
                        z3="2.04896"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.71811"
                        y3="-4.18756"
                        z3="1.62694"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.11153"
                        y3="-3.43008"
                        z3="1.85927"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.49015"
                        y3="-4.27191"
                        z3="0.32289"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
               </bondArray>
               <formula concise="C 8 H 18 N 1 O 3 P 1 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">253.19426099999987</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/C8H18NO3PS2/c1-5-11-13(14,12-6-2)15-7-8(10)9(3)4/h5-7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,10,11,8,9,7,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(11,12)/CRV:8.3,10.1,13.4,14.1/rA:33SS1P4OOO1NCC3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s1;s6s7s8;s4;s5;s7;s7;s10;s11;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/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-8617.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=000200587-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000200587</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">32 32 31 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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 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="33">0 0 1 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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">0.000521 0.000077 0.104361 0.030017</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.484773e-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">1441.9396490663</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">468</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="-0.43635"
                                 y3="0.161676"
                                 z3="-1.935317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.238238"
                                 y3="-0.256796"
                                 z3="-2.368859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="1.63294"
                                 y3="-0.233355"
                                 z3="-1.067164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.770357"
                                 y3="0.883647"
                                 z3="0.284141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.29834"
                                 y3="-1.655958"
                                 z3="-0.123754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.175774"
                                 y3="0.670829"
                                 z3="-1.71495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.681215"
                                 y3="0.277483"
                                 z3="0.527771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.343092"
                                 y3="-0.037318"
                                 z3="-0.272183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.80307"
                                 y3="0.333275"
                                 z3="-0.544396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.379226"
                                 y3="2.217266"
                                 z3="0.02033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.454078"
                                 y3="-2.33461"
                                 z3="0.538691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.099525"
                                 y3="0.613921"
                                 z3="0.309468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.314475"
                                 y3="-0.116607"
                                 z3="1.895904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.513498"
                                 y3="2.9038"
                                 z3="1.377151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.905771"
                                 y3="-3.633707"
                                 z3="1.120687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.858727"
                                 y3="0.629214"
                                 z3="0.460901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.222049"
                                 y3="-1.082341"
                                 z3="0.053496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.360045"
                                 y3="2.071686"
                                 z3="-0.471015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.718298"
                                 y3="2.786457"
                                 z3="-0.662239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.2394"
                                 y3="-2.520641"
                                 z3="-0.218915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.854626"
                                 y3="-1.663994"
                                 z3="1.321908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.233135"
                                 y3="0.883562"
                                 z3="-0.748815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.397298"
                                 y3="1.468464"
                                 z3="0.946595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.74514"
                                 y3="-0.252081"
                                 z3="0.551107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.549561"
                                 y3="0.697959"
                                 z3="2.608367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.241483"
                                 y3="-0.342145"
                                 z3="1.975444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.880397"
                                 y3="-1.017271"
                                 z3="2.20476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.95973"
                                 y3="3.90684"
                                 z3="1.244532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.527695"
                                 y3="3.023163"
                                 z3="1.858497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.163759"
                                 y3="2.318032"
                                 z3="2.048964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.71811"
                                 y3="-4.187557"
                                 z3="1.626935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.111526"
                                 y3="-3.430084"
                                 z3="1.859265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.490152"
                                 y3="-4.27191"
                                 z3="0.32289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 18 N 1 O 3 P 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">253.19426099999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H18NO3PS2/c1-5-11-13(14,12-6-2)15-7-8(10)9(3)4/h5-7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,10,11,8,9,7,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(11,12)/CRV:8.3,10.1,13.4,14.1/rA:33SS1P4OOO1NCC3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s1;s6s7s8;s4;s5;s7;s7;s10;s11;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.723664 0.000000 2.278530 2.066867 0.000000 3.211976 3.239397 1.758580 0.000000 3.097532 3.280450 1.739477 2.615105 0.000000 2.795039 6.513650 4.935677 5.339089 5.288056 0.000000 4.075459 7.520289 5.571805 5.490576 5.381324 2.332378 0.000000 1.904677 5.043095 3.086615 3.294122 3.101482 2.437575 2.491153 0.000000 2.750540 6.338316 4.502504 4.680344 4.577723 1.273989 1.387009 1.530678 0.000000 3.997183 3.545012 2.783007 1.489583 4.023797 6.021685 6.383510 4.361693 5.542971 0.000000 4.550465 3.658697 2.769171 3.299916 1.495036 6.768072 6.668206 4.511493 5.994021 4.581907 0.000000 5.195073 8.800561 6.923805 6.875222 6.802405 2.793264 1.473923 3.856581 2.466080 7.654151 8.111923 0.000000 4.799927 7.819585 5.768043 5.427136 5.265613 3.698319 1.470236 2.931423 2.533573 6.432960 6.327540 2.497369 0.000000 5.214719 4.954514 4.073303 2.414114 4.951840 6.849457 6.781848 5.122867 6.210140 1.526539 5.305420 8.021322 6.584621 0.000000 5.406443 5.035467 4.052595 4.596154 2.414352 7.238230 6.845683 5.042738 6.378294 5.972339 1.525455 8.232533 6.342076 6.570700 0.000000 2.477671 5.057438 3.047526 2.647275 3.196368 3.178799 2.845105 1.102854 2.208772 3.633229 4.445782 4.243528 2.940439 4.169551 5.123501 0.000000 2.473920 5.142323 3.182392 3.587868 2.590910 3.165130 2.849834 1.101268 2.204784 4.884433 3.913758 4.240005 2.950484 5.621005 4.175120 1.796497 0.000000 4.494990 3.006406 2.941343 2.123395 4.273938 6.799022 7.334581 5.158191 6.404018 1.106625 4.610393 8.619661 7.412162 2.196537 6.099175 4.554913 5.587359 0.000000 3.626667 3.805806 3.048035 2.125801 4.494595 5.434705 6.071723 4.183056 5.145363 1.107567 5.311208 7.221277 6.348282 2.192082 6.665769 3.543473 4.911773 1.800777 0.000000 4.863332 3.122059 2.920945 3.741701 2.127075 7.319703 7.502130 5.212386 6.690457 4.821297 1.106935 8.924256 7.294184 5.700782 2.193631 5.213289 4.695470 4.600824 5.538554 0.000000 4.977259 3.968517 3.040873 2.956869 2.124154 7.144202 6.864197 4.775776 6.283446 4.121200 1.106162 8.335613 6.386054 4.580847 2.195583 4.448497 4.308882 4.174365 5.003458 1.804447 0.000000 4.993801 8.699949 6.963608 7.079258 7.035626 2.282851 2.098919 4.025870 2.499964 7.766492 8.432529 1.100237 3.417036 8.283201 8.652441 4.545718 4.538424 8.679375 7.207699 9.146215 8.728678 0.000000 5.884226 9.409635 7.508373 7.221920 7.465871 3.557417 2.130444 4.493260 3.200270 7.867210 8.733491 1.106726 2.784204 8.051476 8.910515 4.640998 4.973624 8.891825 7.413310 9.584567 8.834444 1.800965 0.000000 5.876798 9.446021 7.553490 7.605514 7.213662 3.548016 2.130908 4.483521 3.193516 8.507921 8.459566 1.106873 2.781180 8.879585 8.384286 4.966070 4.625505 9.452461 8.149100 9.298455 8.748920 1.800453 1.799355 0.000000 5.533963 8.471042 6.421463 5.808445 6.042148 4.339530 2.126738 3.702257 3.260392 6.645054 7.037309 2.773876 1.107423 6.568281 7.123003 3.443388 3.887692 7.688457 6.542861 8.027634 6.946036 3.760258 2.601787 3.155228 0.000000 4.336634 6.993397 4.927520 4.523045 4.320079 3.939292 2.133665 2.439642 2.668551 5.632407 5.299289 3.443536 1.099321 5.788260 5.363274 2.269227 2.298047 6.571823 5.694329 6.292943 5.305160 4.227757 3.781006 3.783181 1.787030 0.000000 5.512859 8.495368 6.458862 6.263648 5.713949 4.325541 2.127993 3.678787 3.246916 7.376777 6.681073 2.781940 1.107635 7.545968 6.442103 3.857777 3.420378 8.314170 7.350743 7.669800 6.823358 3.763864 3.172199 2.607173 1.792865 1.787294 0.000000 5.972525 5.519966 4.923974 3.387721 5.964658 7.541532 7.601850 6.030844 7.012881 2.165714 6.301555 8.756098 7.481849 1.105803 7.614855 5.092890 6.617988 2.543844 2.536176 6.597909 5.572363 8.957493 8.710589 9.672240 7.384296 6.755792 8.482703 0.000000 5.141848 5.617351 4.378981 2.667398 5.086855 6.358114 6.036749 4.706141 5.636037 2.180237 5.595159 7.219694 5.771149 1.103517 6.708295 3.657769 5.260635 3.112787 2.538990 6.162738 4.900828 7.555448 7.155710 8.082736 5.634484 5.054273 6.759620 1.791246 0.000000 5.786636 5.113946 4.308507 2.667139 4.898274 7.554469 7.302844 5.589911 6.802046 2.177384 4.942838 8.614621 6.922312 1.103311 6.153652 4.642676 5.897435 2.539588 3.107958 5.344320 4.059643 8.966220 8.673447 9.392419 6.928653 6.024831 7.795425 1.792498 1.791701 0.000000 6.446401 5.629190 4.906269 5.330895 3.389639 8.337264 7.880108 6.109378 7.458956 6.611942 2.165041 9.268513 7.282655 7.098704 1.105862 6.111848 5.257654 6.632616 7.407889 2.541164 2.545594 9.725365 9.915305 9.395317 8.007195 6.285397 7.343357 8.107026 7.311990 6.534478 0.000000 5.449359 5.698218 4.365196 4.639326 2.667356 6.926286 6.203974 4.698838 5.938394 6.072998 2.178629 7.571856 5.529010 6.505078 1.103533 4.723899 3.770712 6.384005 6.735840 3.110268 2.538942 8.103354 8.197166 7.669736 6.271174 4.559773 5.555207 7.591061 6.466652 6.106430 1.791328 0.000000 5.335503 5.140278 4.273472 5.163311 2.660731 7.096078 6.890718 5.129635 6.355444 6.556783 2.174593 8.203375 6.544109 7.324583 1.102961 5.436662 4.195469 6.660931 7.130433 2.533844 3.108223 8.539908 8.987651 8.280130 7.437857 5.665606 6.555677 8.360684 7.455038 7.014815 1.793190 1.792338 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H18NO3PS2</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="0.39016"
                                 y3="-0.528639"
                                 z3="-1.565979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.33342"
                                 y3="-0.505139"
                                 z3="-1.557145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-1.590014"
                                 y3="-0.094962"
                                 z3="-0.525529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.443867"
                                 y3="-0.863245"
                                 z3="1.049585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.2983"
                                 y3="1.533169"
                                 z3="0.012868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.174804"
                                 y3="-0.761637"
                                 z3="-1.626871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.901288"
                                 y3="0.194013"
                                 z3="0.372865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.463798"
                                 y3="0.130528"
                                 z3="-0.137485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.911629"
                                 y3="-0.182956"
                                 z3="-0.522827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.934079"
                                 y3="-2.263351"
                                 z3="1.184687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.431839"
                                 y3="2.261239"
                                 z3="0.661046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.310827"
                                 y3="-0.076659"
                                 z3="0.037622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.661714"
                                 y3="0.875153"
                                 z3="1.653586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.830145"
                                 y3="-2.613383"
                                 z3="2.666914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.959459"
                                 y3="3.699489"
                                 z3="0.848943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.145069"
                                 y3="-0.375871"
                                 z3="0.788937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.271863"
                                 y3="1.210891"
                                 z3="-0.043837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.976754"
                                 y3="-2.314166"
                                 z3="0.817446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.30302"
                                 y3="-2.92769"
                                 z3="0.562496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.317895"
                                 y3="2.200646"
                                 z3="0.000334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.661378"
                                 y3="1.76922"
                                 z3="1.6248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.344264"
                                 y3="-0.580813"
                                 z3="-0.939737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.772601"
                                 y3="-0.728878"
                                 z3="0.803272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.884588"
                                 y3="0.868267"
                                 z3="-0.017865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.066405"
                                 y3="0.274919"
                                 z3="2.491639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.588162"
                                 y3="1.031378"
                                 z3="1.831303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.1612"
                                 y3="1.863691"
                                 z3="1.6663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.179374"
                                 y3="-3.649799"
                                 z3="2.830259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.786553"
                                 y3="-2.539205"
                                 z3="3.017859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.453739"
                                 y3="-1.934764"
                                 z3="3.273463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.759518"
                                 y3="4.295338"
                                 z3="1.326228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.065005"
                                 y3="3.739175"
                                 z3="1.494049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.713336"
                                 y3="4.157783"
                                 z3="-0.123638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 18 N 1 O 3 P 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">253.19426099999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H18NO3PS2/c1-5-11-13(14,12-6-2)15-7-8(10)9(3)4/h5-7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,10,11,8,9,7,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(11,12)/CRV:8.3,10.1,13.4,14.1/rA:33SS1P4OOO1NCC3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s1;s6s7s8;s4;s5;s7;s7;s10;s11;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5122410 0.2176745 0.2058904</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= 9591 NPrTT= 45516 LenC2= 8272 LenP2D= 24459.</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= 210 RedAO= T EigKep= 4.13D-03 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 200 200 200 200 202 MxSgAt= 33 MxSgA2= 33.</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">-1731.98351918066</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36019635270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.623322827965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.10283920082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.742642848120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.33092051332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.228081312504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.35176885506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020848341740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.44201556105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090246705988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.45158418743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009568626375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.45296925650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001385069077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.45345159229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000482335789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.45346547964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013887347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.45346988356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004403918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.45365064422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000180760661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.45364660675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004037465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.45365164536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005038611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.45365158056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000064804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.45365168241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.45365169105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.45365169129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.45365169138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.45365169141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1732.45365169</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.726313300302e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.977393137652e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.076686536593e+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=250283734.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153784 IEndB=      153784 NGot=   402653184 MDV=   157066311</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   157066311 LenY=   157021770</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=  22155 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 402652640 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=250139758.</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= 22155 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 9.94D-15 1.00D-09 XBig12= 4.87D+02 1.06D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 9.94D-15 1.00D-09 XBig12= 3.16D+02 3.23D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 9.94D-15 1.00D-09 XBig12= 1.74D+00 1.91D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 9.94D-15 1.00D-09 XBig12= 7.40D-04 2.46D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 4 Test12= 9.94D-15 1.00D-09 XBig12= 9.19D-08 2.47D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 9.94D-15 1.00D-09 XBig12= 6.96D-12 3.15D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.94D-15 1.00D-09 XBig12= 1.34D-15 6.57D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.15D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 467 with 102 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 178.10 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">233.335 5.922 146.270 16.215 10.842 154.708</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">428.885 18.250 232.412 41.754 48.232 313.814</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">PT1832.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Nov  5 01:07:41 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-88.10521 -88.06010 -76.48666 -18.79521 -18.79328 -18.74177 -14.04851 -10.01274 -9.95860 -9.95668 -9.94945 -9.94459 -9.93225 -9.89766 -9.89765 -7.70448 -7.66064 -6.45728 -5.72820 -5.72398 -5.71283 -5.68701 -5.67342 -5.67299 -4.67389 -4.67341 -4.67263 -0.95641 -0.95545 -0.92476 -0.86678 -0.73799 -0.70775 -0.68760 -0.67413 -0.66773 -0.65262 -0.60017 -0.57487 -0.56148 -0.51609 -0.50043 -0.46648 -0.45960 -0.44425 -0.43869 -0.42844 -0.42611 -0.41182 -0.40882 -0.38698 -0.37339 -0.37305 -0.37002 -0.36130 -0.35232 -0.34820 -0.34591 -0.34422 -0.33132 -0.32633 -0.32202 -0.31031 -0.29446 -0.29062 -0.25356 -0.24725 -0.22368 -0.21492 -0.21462 -0.20935 -0.20575</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.09669 -0.03393 -0.02937 -0.02281 -0.01774 0.02120 0.06740 0.07739 0.08009 0.08559 0.08844 0.09558 0.10260 0.10677 0.11027 0.11555 0.12231 0.13266 0.15597 0.16151 0.16242 0.16336 0.16524 0.16699 0.18011 0.18120 0.18477 0.18703 0.18830 0.18952 0.19274 0.21458 0.22053 0.24673 0.25134 0.25956 0.26641 0.26674 0.26985 0.27266 0.27662 0.28250 0.28649 0.30151 0.30519 0.31761 0.32749 0.33371 0.33838 0.35323 0.38986 0.41000 0.41919 0.43001 0.43332 0.44286 0.45549 0.47490 0.48762 0.49945 0.51899 0.55890 0.57611 0.58563 0.59670 0.61269 0.62881 0.63306 0.65381 0.65776 0.67614 0.71105 0.76024 0.78557 0.78795 0.79598 0.81394 0.83117 0.83466 0.85961 0.87198 0.88562 0.90088 0.91554 0.92161 0.95615 0.96113 0.97010 0.99815 1.02191 1.02999 1.03217 1.06337 1.06643 1.07023 1.07268 1.08051 1.08276 1.10249 1.10576 1.12749 1.14016 1.19825 1.23432 1.23730 1.24498 1.26713 1.39302 1.52076 1.63991 1.64858 4.61626 4.68040 4.71020 5.11678 5.12443 5.14270 5.14807 5.21254 5.25379 6.27579 7.29075 7.36157 22.40414 22.47163 22.48384 22.51138 22.56414 22.60415 22.61113 22.61505 31.47059 41.42887 41.49530 41.54035 166.64327 191.48016 191.59260</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">S S P O O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">0.126302 -0.244708 0.557511 -0.477328 -0.482939 -0.275045 -0.122770 -0.762013 0.312026 -0.220305 -0.203473 -0.607979 -0.625994 -0.652228 -0.656482 0.300161 0.314196 0.236297 0.220936 0.229920 0.224947 0.285910 0.225385 0.226015 0.234777 0.261088 0.235965 0.213299 0.224356 0.229711 0.211727 0.223423 0.237312</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">S S P O O O N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.126302 -0.244708 0.557511 -0.477328 -0.482939 -0.275045 -0.122770 -0.147656 0.312026 0.236928 0.251394 0.129331 0.105836 0.015138 0.015979</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">9.65680779e-01 8.04913940e-01 2.77118070e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.33334615e+02 5.92213078e+00 1.46269668e+02 1.62146272e+01 1.08420162e+01 1.54708043e+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">-5.6164 0.0019 0.0024 0.0024 5.4395 9.2251 19.8307 27.4921 32.4672</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        <array dataType="xsd:double" id="a1.59" size="3">0.000010749 0.000026027 -0.000016273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">0.000013203 -0.000017418 -0.000011971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">0.000008577 0.000002545 -0.000019259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">-0.000001159 -0.000020234 -0.000023076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">-0.000005099 0.000001204 0.000001420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">-0.000015268 -0.000003929 0.000005054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">-0.000011036 -0.000021102 0.000013417</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="3.238238"
                        y3="-0.256796"
                        z3="-2.368859"/>
                  <atom elementType="P"
                        id="a3"
                        x3="1.63294"
                        y3="-0.233355"
                        z3="-1.067164"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.770357"
                        y3="0.883647"
                        z3="0.284141"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.29834"
                        y3="-1.655958"
                        z3="-0.123754"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.175774"
                        y3="0.670829"
                        z3="-1.71495"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.681215"
                        y3="0.277483"
                        z3="0.527771"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.343092"
                        y3="-0.037318"
                        z3="-0.272183"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.80307"
                        y3="0.333275"
                        z3="-0.544396"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.379226"
                        y3="2.217266"
                        z3="0.02033"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.454078"
                        y3="-2.33461"
                        z3="0.538691"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.099525"
                        y3="0.613921"
                        z3="0.309468"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.314475"
                        y3="-0.116607"
                        z3="1.895904"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.513498"
                        y3="2.9038"
                        z3="1.377151"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.905771"
                        y3="-3.633707"
                        z3="1.120687"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.858727"
                        y3="0.629214"
                        z3="0.460901"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.222049"
                        y3="-1.082341"
                        z3="0.053496"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.360045"
                        y3="2.071686"
                        z3="-0.471015"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.718298"
                        y3="2.786457"
                        z3="-0.662239"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.2394"
                        y3="-2.520641"
                        z3="-0.218915"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.854626"
                        y3="-1.663994"
                        z3="1.321908"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.233135"
                        y3="0.883562"
                        z3="-0.748815"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.397298"
                        y3="1.468464"
                        z3="0.946595"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.74514"
                        y3="-0.252081"
                        z3="0.551107"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.549561"
                        y3="0.697959"
                        z3="2.608367"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.241483"
                        y3="-0.342145"
                        z3="1.975444"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.880397"
                        y3="-1.017271"
                        z3="2.20476"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.95973"
                        y3="3.90684"
                        z3="1.244532"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.527695"
                        y3="3.023163"
                        z3="1.858497"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.163759"
                        y3="2.318032"
                        z3="2.048964"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.71811"
                        y3="-4.187557"
                        z3="1.626935"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.111526"
                        y3="-3.430084"
                        z3="1.859265"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.490152"
                        y3="-4.27191"
                        z3="0.32289"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">253.19426099999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H18NO3PS2/c1-5-11-13(14,12-6-2)15-7-8(10)9(3)4/h5-7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,10,11,8,9,7,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(11,12)/CRV:8.3,10.1,13.4,14.1/rA:33SS1P4OOO1NCC3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s1;s6s7s8;s4;s5;s7;s7;s10;s11;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
