<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000145769</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="0.1062"
                        y3="-2.1019"
                        z3="2.2996"/>
                  <atom elementType="P"
                        id="a2"
                        x3="-0.0291"
                        y3="-2.1147"
                        z3="0.3519"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.5358"
                        y3="-2.1840"
                        z3="-0.2593"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.5900"
                        y3="-0.8507"
                        z3="-0.4528"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.6707"
                        y3="-3.3674"
                        z3="-0.4181"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-6.5465"
                        y3="1.5609"
                        z3="-0.5720"/>
                  <atom elementType="O" id="a7" x3="6.6682" y3="0.4032" z3="0.3910"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-5.1785"
                        y3="2.8807"
                        z3="0.5261"/>
                  <atom elementType="O"
                        id="a9"
                        x3="5.9535"
                        y3="2.4144"
                        z3="-0.1220"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-5.4340"
                        y3="1.7934"
                        z3="-0.0430"/>
                  <atom elementType="N"
                        id="a11"
                        x3="5.7478"
                        y3="1.1937"
                        z3="0.0758"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.1747"
                        y3="1.0015"
                        z3="0.4854"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.3688"
                        y3="1.5293"
                        z3="-0.4126"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.4839"
                        y3="-1.2086"
                        z3="-0.2037"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.8542"
                        y3="-0.3430"
                        z3="-0.3241"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.2028"
                        y3="0.0026"
                        z3="0.4285"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.0800"
                        y3="1.0123"
                        z3="-0.5437"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.4276"
                        y3="0.7892"
                        z3="-0.0899"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.4254"
                        y3="0.6885"
                        z3="-0.0626"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.7369"
                        y3="-1.4209"
                        z3="-0.7788"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.9043"
                        y3="-1.1864"
                        z3="0.0251"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.7086"
                        y3="-0.4218"
                        z3="-0.7220"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.1931"
                        y3="-0.6693"
                        z3="0.1562"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.8420"
                        y3="2.2875"
                        z3="1.1707"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.5843"
                        y3="2.9884"
                        z3="-0.6549"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.1538"
                        y3="-4.6768"
                        z3="-0.2507"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.2394"
                        y3="0.2022"
                        z3="0.8810"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.2465"
                        y3="1.6553"
                        z3="-0.8151"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.9609"
                        y3="-2.3628"
                        z3="-1.2722"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.7641"
                        y3="-2.2474"
                        z3="0.1949"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.6721"
                        y3="-0.6261"
                        z3="-1.1819"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.9897"
                        y3="-1.3570"
                        z3="0.4285"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.8138"
                        y3="2.2607"
                        z3="1.5552"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.8592"
                        y3="3.1368"
                        z3="0.4798"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.4663"
                        y3="2.4546"
                        z3="2.0547"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.9244"
                        y3="3.5085"
                        z3="0.2468"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.2382"
                        y3="3.1698"
                        z3="-1.5144"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.6348"
                        y3="3.4735"
                        z3="-0.9172"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.8895"
                        y3="-4.7168"
                        z3="-0.5736"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.2335"
                        y3="-4.9837"
                        z3="0.7949"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.7404"
                        y3="-5.3635"
                        z3="-0.8659"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
               </bondArray>
               <formula concise="C 15 H 15 N 2 O 7 P 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">383.2084609999998</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/C15H15N2O7PS/c1-10-8-12(4-6-14(10)16(18)19)23-25(26,22-3)24-13-5-7-15(17(20)21)11(2)9-13/h4-9H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,26,20,21,22,23,16,17,12,13,14,15,18,19,10,11,6,8,7,9,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19,20,21)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,25.4,26.1/rA:41S1P4OOOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;s6s8;s7s9;;;s3;s4;s12s14;s13s15;s10s12;s11s13;s14;s15;s18s20;s19s21;s12;s13;s5;s16;s17;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/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-20155.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=000145769.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000145769</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">32 31 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 1 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="42">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 2 2 3 4 5 6 7 8 9 10 11 12 12 12 13 13 13 14 14 15 15 16 17 18 19 20 20 21 21 22 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">2 3 4 5 14 15 26 10 11 10 11 18 19 16 18 24 17 19 25 16 20 17 21 27 28 22 23 22 29 23 30 31 32 33 34 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.9524 1.6274 1.6213 1.6285 1.3614 1.3684 1.4177 1.2536 1.2535 1.2535 1.2536 1.4225 1.4224 1.3949 1.3949 1.4947 1.3948 1.3949 1.4947 1.3949 1.3949 1.3914 1.3914 1.0829 1.0871 1.3946 1.3948 1.3949 1.0866 1.3948 1.0836 1.087 1.087 1.0981 1.095 1.095 1.0951 1.0951 1.098 1.0929 1.0926 1.0928</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">1 1 1 3 3 4 2 2 2 6 6 8 7 7 9 16 16 18 17 17 19 3 3 16 4 4 17 12 12 14 13 13 15 10 10 12 11 11 13 14 14 22 15 15 23 18 18 20 19 19 21 12 12 12 33 33 34 13 13 13 36 36 37 5 5 5 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">2 2 2 2 2 2 3 4 5 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">3 4 5 4 5 5 14 15 26 8 18 18 9 19 19 18 24 24 19 25 25 16 20 20 17 21 21 14 27 27 15 28 28 12 22 22 13 23 23 22 29 29 23 30 30 20 31 31 21 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">116.0457 117.6172 116.5486 101.556 100.8078 101.5926 126.7919 126.5382 119.8673 122.2301 118.8824 118.8875 122.2254 118.8893 118.8854 120.0012 118.6691 121.3297 120.0036 118.6734 121.3231 120.0192 119.9789 120.0018 119.7664 119.7325 120.5011 119.9934 118.088 121.9179 119.7457 120.8415 119.4127 120.959 119.0376 120.0034 120.9671 119.0348 119.9981 119.9967 120.284 119.7193 119.7494 122.3567 117.892 120.0034 122.2456 117.7509 120.0021 122.2153 117.7825 110.3632 111.9965 111.9943 104.7489 104.7669 112.4611 112.0195 112.0258 110.2013 112.4662 104.799 104.8135 110.3039 110.2331 108.5551 110.0051 108.8519 108.8495</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 6 6 8 8 7 7 9 9 18 18 24 24 16 16 24 24 16 16 16 18 18 18 19 19 25 25 17 17 25 25 17 17 17 19 19 19 3 3 20 20 3 3 16 16 4 4 21 21 4 4 17 17 10 10 12 12 11 11 13 13 14 14 29 29 15 15 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">2 2 2 2 2 2 2 2 2 3 3 4 4 5 5 5 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">3 3 3 4 4 4 5 5 5 14 14 15 15 26 26 26 18 18 18 18 19 19 19 19 16 16 16 16 18 18 18 18 24 24 24 24 24 24 17 17 17 17 19 19 19 19 25 25 25 25 25 25 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">14 14 14 15 15 15 26 26 26 16 20 17 21 39 40 41 12 22 12 22 13 23 13 23 14 27 14 27 10 22 10 22 33 34 35 33 34 35 15 28 15 28 11 23 11 23 36 37 38 36 37 38 12 27 12 27 22 29 22 29 13 28 13 28 23 30 23 30 20 31 20 31 21 32 21 32 18 31 18 31 19 32 19 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">68.8028 -59.9944 -164.3445 52.2079 179.9983 -76.273 66.5219 -59.9973 -164.3181 -0.0217 -180.0 -150.0191 29.9987 59.3032 -62.3738 178.487 -179.9597 -0.0014 0.0266 179.9849 -179.9567 -0.0039 0.0202 179.9731 -0.0016 179.71 179.9681 -0.3204 179.9585 0.0006 -0.0103 -179.9683 0.0578 116.3409 -116.2462 -179.9729 -63.6898 63.723 0.0017 179.9518 179.9598 -0.09 179.9561 0.0038 -0.0009 -179.9532 116.3095 -116.226 0.0527 -63.7329 63.7316 -179.9898 -179.9864 0.3134 -0.0082 -179.7084 179.9973 -0.0049 0.019 -179.9832 -179.9901 0.059 -0.008 -179.9589 179.991 0.5054 0.0089 -179.4767 -179.9485 0.0272 0.0103 179.986 -179.9562 -0.0671 -0.0029 179.8862 -0.0201 -179.9968 179.9821 0.0054 -0.0034 -179.8973 179.5049 -0.389</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">205</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 18915 NPrTT= 95855 LenC2= 14928 LenP2D= 44781.</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= 306 RedAO= T EigKep= 3.71D-04 NBF= 306</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306</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 22 out of a maximum of 205</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="117">0.00165 0.00209 0.00452 0.00819 0.00848 0.01256 0.01404 0.01504 0.01599 0.01604 0.01934 0.01937 0.02137 0.02156 0.02157 0.02157 0.02158 0.02160 0.02161 0.02161 0.02168 0.02178 0.02185 0.02190 0.02215 0.02262 0.02462 0.03061 0.06975 0.07248 0.07258 0.07285 0.09046 0.09653 0.10310 0.10914 0.11579 0.12553 0.13505 0.15138 0.15582 0.15894 0.15986 0.16000 0.16001 0.16003 0.16010 0.16013 0.16021 0.16028 0.16036 0.16045 0.16238 0.16665 0.16921 0.18436 0.20899 0.22358 0.22412 0.23246 0.23592 0.23645 0.24062 0.24638 0.24784 0.24982 0.25001 0.25004 0.25007 0.25060 0.25844 0.26598 0.28626 0.32923 0.32962 0.33774 0.33883 0.34214 0.34225 0.34243 0.34258 0.34472 0.34499 0.34520 0.35054 0.35153 0.35159 0.35242 0.35371 0.35605 0.35849 0.39284 0.40010 0.40496 0.42020 0.42243 0.42443 0.42687 0.43731 0.44621 0.45259 0.45341 0.46474 0.46481 0.46561 0.46757 0.46830 0.46987 0.48375 0.50824 0.52670 0.57651 0.70600 0.76545 0.81926 0.81961 0.82056</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.26545893D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00188125 0.00000128 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000076 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="195">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="195">3.86443 3.29380 3.29392 3.24492 2.66721 2.67688 2.81183 2.44545 2.44464 2.44357 2.44281 2.80208 2.80473 2.67964 2.70052 2.86397 2.67742 2.70290 2.86373 2.66475 2.67048 2.66205 2.67068 2.06794 2.06711 2.68005 2.67769 2.64562 2.06497 2.64895 2.06632 2.06451 2.06469 2.08405 2.08507 2.08494 2.08501 2.08513 2.08390 2.08371 2.08805 2.07711 2.08252 2.08027 2.06910 1.68954 1.71773 1.74749 2.18534 2.15561 2.06419 2.14619 2.05810 2.07890 2.14704 2.05864 2.07750 2.03276 2.05946 2.19097 2.02712 2.06230 2.19374 2.15376 2.01130 2.11772 2.01880 2.14169 2.12154 2.11893 2.07025 2.09400 2.12258 2.09202 2.06856 2.13385 2.02102 2.12831 2.13188 2.02074 2.13056 2.06621 2.09092 2.12605 2.05879 2.11048 2.11358 2.10239 2.06642 2.11436 2.10570 2.06449 2.11296 1.92093 1.94763 1.94617 1.90484 1.90093 1.84113 1.94866 1.94611 1.92034 1.84091 1.90322 1.90240 1.91581 1.93136 1.82102 1.93319 1.92972 1.92989 0.79758 -1.45520 3.05929 0.93856 -3.09029 -1.34757 0.83927 -1.43132 3.13244 0.40410 -2.76773 -2.52578 0.66687 1.27252 -0.86647 -2.94250 -3.11800 0.02371 0.02490 -3.11658 3.12886 -0.01713 -0.01359 3.12361 -0.00855 3.13077 3.13376 -0.01011 -3.13894 0.00253 0.00187 -3.13984 -0.01707 2.10047 -2.12869 3.12532 -1.04033 1.01370 -0.01174 3.13779 3.13652 0.00286 -3.13523 0.01103 -0.00087 -3.13780 2.11619 -2.11261 0.00042 -1.01804 1.03635 -3.13380 3.11603 -0.02326 0.00646 -3.13282 -3.10991 0.02623 0.00212 3.13826 -3.08900 0.04476 0.00217 3.13593 3.09625 -0.01773 0.00867 -3.10531 -3.13586 -0.00029 0.00584 3.14142 -3.13780 -0.00526 -0.00059 3.13195 -0.00809 3.13969 3.13907 0.00366 -0.00935 3.14155 3.10459 -0.02770</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="195">-0.00001 0.00003 0.00002 -0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="195">0.00021 0.00004 0.00004 -0.00003 0.00013 0.00002 -0.00003 -0.00005 -0.00006 -0.00002 -0.00003 0.00008 0.00009 0.00004 -0.00002 -0.00002 0.00003 -0.00004 -0.00002 -0.00005 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00037 0.00004 0.00015 0.00030 0.00000 -0.00007 -0.00025 -0.00006 -0.00001 0.00001 0.00001 -0.00002 0.00005 -0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00004 0.00001 0.00004 0.00006 -0.00005 -0.00002 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00004 -0.00002 -0.00001 -0.00002 -0.00002 0.00003 -0.00003 0.00003 -0.00002 0.00003 -0.00004 0.00007 0.00000 0.00001 -0.00003 -0.00004 0.00000 0.00036 0.00029 0.00031 0.00039 0.00018 0.00023 0.00010 0.00048 0.00019 0.00078 0.00078 0.00047 0.00054 -0.00101 -0.00102 -0.00102 -0.00061 -0.00060 -0.00054 -0.00053 -0.00047 -0.00049 -0.00054 -0.00056 -0.00006 -0.00008 -0.00002 -0.00004 0.00007 0.00006 0.00003 0.00002 0.00022 0.00024 0.00024 0.00026 0.00028 0.00028 0.00000 0.00004 0.00002 0.00006 -0.00009 -0.00006 -0.00011 -0.00008 0.00061 0.00058 0.00054 0.00063 0.00060 0.00056 -0.00001 0.00001 -0.00001 0.00001 0.00008 0.00008 0.00008 0.00008 0.00012 0.00009 0.00005 0.00002 -0.00012 -0.00014 -0.00005 -0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00009 0.00007 0.00007 0.00005 -0.00007 -0.00007 -0.00007 -0.00007 -0.00001 0.00001 0.00000 0.00003</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="195">0.00013 0.00011 0.00010 -0.00003 0.00018 0.00007 -0.00001 -0.00005 -0.00006 -0.00002 -0.00002 0.00008 0.00009 0.00003 -0.00004 0.00000 0.00002 -0.00004 0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00034 0.00005 0.00014 0.00028 -0.00005 -0.00005 -0.00027 -0.00009 -0.00005 0.00003 -0.00002 -0.00002 0.00007 -0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00003 0.00003 0.00005 -0.00006 0.00001 -0.00003 -0.00002 0.00005 -0.00001 -0.00004 0.00005 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00004 -0.00002 0.00000 0.00005 -0.00004 -0.00002 -0.00002 0.00004 0.00004 -0.00005 0.00001 0.00003 0.00001 -0.00004 0.00009 -0.00004 -0.00004 -0.00003 -0.00003 0.00005 0.00059 0.00050 0.00051 0.00034 0.00016 0.00016 -0.00021 0.00019 -0.00008 0.00092 0.00075 0.00099 0.00104 -0.00149 -0.00149 -0.00150 -0.00126 -0.00125 -0.00126 -0.00125 -0.00123 -0.00125 -0.00130 -0.00132 -0.00007 -0.00016 -0.00006 -0.00015 0.00001 -0.00001 -0.00001 -0.00002 0.00054 0.00054 0.00059 0.00055 0.00055 0.00060 -0.00004 -0.00003 0.00008 0.00009 -0.00011 -0.00008 -0.00024 -0.00021 0.00102 0.00105 0.00097 0.00115 0.00118 0.00110 -0.00008 0.00002 0.00010 0.00019 0.00013 0.00017 -0.00004 0.00001 0.00017 0.00015 0.00012 0.00011 -0.00012 -0.00017 -0.00007 -0.00012 0.00005 0.00005 0.00007 0.00006 0.00015 0.00012 0.00013 0.00009 -0.00004 -0.00004 -0.00009 -0.00008 -0.00005 -0.00001 0.00000 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="195">3.86456 3.29391 3.29402 3.24489 2.66738 2.67695 2.81182 2.44540 2.44459 2.44355 2.44279 2.80216 2.80482 2.67966 2.70048 2.86397 2.67744 2.70286 2.86373 2.66471 2.67046 2.66204 2.67069 2.06793 2.06712 2.68005 2.67767 2.64562 2.06497 2.64896 2.06632 2.06451 2.06469 2.08406 2.08507 2.08493 2.08500 2.08514 2.08391 2.08372 2.08803 2.07711 2.08218 2.08032 2.06923 1.68982 1.71768 1.74744 2.18507 2.15551 2.06415 2.14622 2.05808 2.07888 2.14711 2.05861 2.07747 2.03276 2.05946 2.19097 2.02711 2.06233 2.19372 2.15376 2.01127 2.11775 2.01885 2.14163 2.12154 2.11890 2.07022 2.09406 2.12257 2.09198 2.06860 2.13386 2.02100 2.12833 2.13186 2.02073 2.13058 2.06621 2.09091 2.12605 2.05879 2.11046 2.11360 2.10236 2.06645 2.11436 2.10567 2.06453 2.11295 1.92094 1.94767 1.94613 1.90482 1.90091 1.84116 1.94870 1.94606 1.92035 1.84094 1.90323 1.90236 1.91590 1.93131 1.82098 1.93317 1.92970 1.92994 0.79818 -1.45470 3.05980 0.93890 -3.09012 -1.34741 0.83907 -1.43113 3.13236 0.40502 -2.76698 -2.52480 0.66791 1.27102 -0.86796 -2.94400 -3.11926 0.02246 0.02364 -3.11783 3.12763 -0.01838 -0.01489 3.12229 -0.00862 3.13060 3.13370 -0.01026 -3.13894 0.00252 0.00186 -3.13987 -0.01653 2.10101 -2.12810 3.12587 -1.03977 1.01430 -0.01177 3.13776 3.13660 0.00295 -3.13534 0.01095 -0.00111 -3.13801 2.11721 -2.11156 0.00139 -1.01689 1.03753 -3.13270 3.11595 -0.02324 0.00656 -3.13263 -3.10979 0.02639 0.00208 3.13827 -3.08884 0.04491 0.00228 3.13604 3.09613 -0.01790 0.00860 -3.10543 -3.13581 -0.00024 0.00591 3.14148 -3.13764 -0.00514 -0.00046 3.13204 -0.00813 3.13965 3.13899 0.00358 -0.00939 3.14154 3.10458 -0.02767</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">0.000039 0.000006 0.009359 0.001881</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.867868e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 2 2 3 4 5 6 7 8 9 10 11 12 12 12 13 13 13 14 14 15 15 16 17 18 19 20 20 21 21 22 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">2 3 4 5 14 15 26 10 11 10 11 18 19 16 18 24 17 19 25 16 20 17 21 27 28 22 23 22 29 23 30 31 32 33 34 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">2.045 1.743 1.7431 1.7171 1.4114 1.4165 1.488 1.2941 1.2936 1.2931 1.2927 1.4828 1.4842 1.418 1.4291 1.5155 1.4168 1.4303 1.5154 1.4101 1.4132 1.4087 1.4133 1.0943 1.0939 1.4182 1.417 1.4 1.0927 1.4018 1.0935 1.0925 1.0926 1.1028 1.1034 1.1033 1.1033 1.1034 1.1028 1.1027 1.1049 1.0992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">1 1 1 3 3 4 2 2 2 6 6 8 7 7 9 16 16 18 17 17 19 3 3 16 4 4 17 12 12 14 13 13 15 10 10 12 11 11 13 14 14 22 15 15 23 18 18 20 19 19 21 12 12 12 33 33 34 13 13 13 36 36 37 5 5 5 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">2 2 2 2 2 2 3 4 5 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">3 4 5 4 5 5 14 15 26 8 18 18 9 19 19 18 24 24 19 25 25 16 20 20 17 21 21 14 27 27 15 28 28 12 22 22 13 23 23 22 29 29 23 30 30 20 31 31 21 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">119.3194 119.1905 118.5506 96.8035 98.4185 100.1238 125.2108 123.5071 118.2697 122.9677 117.9202 119.112 123.0164 117.9513 119.0322 116.4686 117.9982 125.5332 116.1453 118.1612 125.6923 123.4012 115.2391 121.3365 115.6689 122.7096 121.555 121.4059 118.6164 119.9776 121.6151 119.8639 118.5195 122.2605 115.7962 121.9433 122.1478 115.7799 122.0718 118.3849 119.8007 121.8136 117.96 120.9215 121.0993 120.4579 118.3973 121.1438 120.6474 118.2866 121.0638 110.0615 111.5909 111.5073 109.1396 108.9154 105.4887 111.6498 111.504 110.0276 105.4765 109.0466 108.9993 109.7678 110.6586 104.337 110.7637 110.565 110.5744</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="83">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 6 6 8 8 7 7 9 9 18 18 24 24 16 16 24 24 16 16 16 18 18 18 19 19 25 25 17 17 25 25 17 17 17 19 19 19 3 3 20 20 3 3 16 16 4 4 21 21 4 4 17 17 10 10 12 12 11 11 13 13 14 14 29 29 15 15 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">2 2 2 2 2 2 2 2 2 3 3 4 4 5 5 5 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">3 3 3 4 4 4 5 5 5 14 14 15 15 26 26 26 18 18 18 18 19 19 19 19 16 16 16 16 18 18 18 18 24 24 24 24 24 24 17 17 17 17 19 19 19 19 25 25 25 25 25 25 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">14 14 14 15 15 15 26 26 26 16 20 17 21 39 40 41 12 22 12 22 13 23 13 23 14 27 14 27 10 22 10 22 33 34 35 33 34 35 15 28 15 28 11 23 11 23 36 37 38 36 37 38 12 27 12 27 22 29 22 29 13 28 13 28 23 30 23 30 20 31 20 31 21 32 21 32 18 31 18 31 19 32 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">45.6981 -83.377 175.2844 53.7756 -177.0606 -77.2102 48.0868 -82.0088 179.4758 23.1534 -158.5793 -144.7168 38.209 72.9098 -49.645 -168.5928 -178.648 1.3584 1.4265 -178.5671 179.2703 -0.9812 -0.7787 178.9698 -0.4898 179.3797 179.5514 -0.5791 -179.8483 0.1449 0.107 -179.8998 -0.9778 120.3483 -121.9648 179.0676 -59.6064 58.0806 -0.6725 179.7821 179.7093 0.1639 -179.6354 0.6319 -0.0499 -179.7826 121.2487 -121.0434 0.0243 -58.3292 59.3787 -179.5536 178.5352 -1.3326 0.3702 -179.4976 -178.1849 1.5026 0.1215 179.809 -176.9869 2.5645 0.1242 179.6756 177.4021 -1.0161 0.4968 -177.9213 -179.6717 -0.0163 0.3347 179.9901 -179.7825 -0.3012 -0.0338 179.4475 -0.4634 179.8908 179.8557 0.2099 -0.5355 179.9978 177.8797</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.1062"
                                 y3="-2.1019"
                                 z3="2.2996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-0.0291"
                                 y3="-2.1147"
                                 z3="0.3519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.5358"
                                 y3="-2.1840"
                                 z3="-0.2593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.5900"
                                 y3="-0.8507"
                                 z3="-0.4528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.6707"
                                 y3="-3.3674"
                                 z3="-0.4181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.5465"
                                 y3="1.5609"
                                 z3="-0.5720">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="6.6682" y3="0.4032" z3="0.3910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.1785"
                                 y3="2.8807"
                                 z3="0.5261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.9535"
                                 y3="2.4144"
                                 z3="-0.1220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-5.4340"
                                 y3="1.7934"
                                 z3="-0.0430">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="5.7478"
                                 y3="1.1937"
                                 z3="0.0758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.1747"
                                 y3="1.0015"
                                 z3="0.4854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.3688"
                                 y3="1.5293"
                                 z3="-0.4126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.4839"
                                 y3="-1.2086"
                                 z3="-0.2037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.8542"
                                 y3="-0.3430"
                                 z3="-0.3241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.2028"
                                 y3="0.0026"
                                 z3="0.4285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.0800"
                                 y3="1.0123"
                                 z3="-0.5437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.4276"
                                 y3="0.7892"
                                 z3="-0.0899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.4254"
                                 y3="0.6885"
                                 z3="-0.0626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.7369"
                                 y3="-1.4209"
                                 z3="-0.7788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.9043"
                                 y3="-1.1864"
                                 z3="0.0251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.7086"
                                 y3="-0.4218"
                                 z3="-0.7220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.1931"
                                 y3="-0.6693"
                                 z3="0.1562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.8420"
                                 y3="2.2875"
                                 z3="1.1707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.5843"
                                 y3="2.9884"
                                 z3="-0.6549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.1538"
                                 y3="-4.6768"
                                 z3="-0.2507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.2394"
                                 y3="0.2022"
                                 z3="0.8810">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.2465"
                                 y3="1.6553"
                                 z3="-0.8151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.9609"
                                 y3="-2.3628"
                                 z3="-1.2722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.7641"
                                 y3="-2.2474"
                                 z3="0.1949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.6721"
                                 y3="-0.6261"
                                 z3="-1.1819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.9897"
                                 y3="-1.3570"
                                 z3="0.4285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.8138"
                                 y3="2.2607"
                                 z3="1.5552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.8592"
                                 y3="3.1368"
                                 z3="0.4798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.4663"
                                 y3="2.4546"
                                 z3="2.0547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.9244"
                                 y3="3.5085"
                                 z3="0.2468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.2382"
                                 y3="3.1698"
                                 z3="-1.5144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.6348"
                                 y3="3.4735"
                                 z3="-0.9172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.8895"
                                 y3="-4.7168"
                                 z3="-0.5736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.2335"
                                 y3="-4.9837"
                                 z3="0.7949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.7404"
                                 y3="-5.3635"
                                 z3="-0.8659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a22 a31" order="S"/>
                           <bond atomRefs2="a23 a32" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                           <bond atomRefs2="a24 a34" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 15 N 2 O 7 P 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">383.2084609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15N2O7PS/c1-10-8-12(4-6-14(10)16(18)19)23-25(26,22-3)24-13-5-7-15(17(20)21)11(2)9-13/h4-9H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,26,20,21,22,23,16,17,12,13,14,15,18,19,10,11,6,8,7,9,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19,20,21)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,25.4,26.1/rA:41S1P4OOOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;s6s8;s7s9;;;s3;s4;s12s14;s13s15;s10s12;s11s13;s14;s15;s18s20;s19s21;s12;s13;s5;s16;s17;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 1.952436 0.000000 3.041525 1.627425 0.000000 3.061906 1.621272 2.516775 0.000000 3.050581 1.628459 2.508843 2.518233 0.000000 8.119151 7.539239 6.263320 7.533900 8.740698 0.000000 7.278607 7.155080 8.626825 6.263288 7.130363 13.300223 0.000000 7.476607 7.176398 6.287869 6.939538 8.610657 2.195249 12.103742 0.000000 7.775090 7.518566 8.789411 6.287880 7.837402 12.537183 2.195197 11.160596 0.000000 7.166237 6.681477 5.573371 6.591493 8.002619 1.253616 12.189514 1.253546 11.404694 0.000000 6.901733 6.662906 8.035669 5.573319 6.842844 12.316830 1.253546 11.064934 1.253613 11.198500 0.000000 4.866900 4.429822 3.658959 4.299283 5.889881 3.577717 9.861519 2.747410 9.256849 2.451683 8.933964 0.000000 5.584461 5.040726 6.153633 3.658927 5.590836 9.916632 3.577697 8.704239 2.747458 8.814513 2.451694 6.625886 0.000000 3.711215 2.675024 1.361393 3.104675 3.828562 4.930567 9.311955 4.951348 9.182730 4.211997 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2757218 0.0891907 0.0721392</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="306">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="306">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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>
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                     <matrix cols="306"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  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">26  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">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>
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                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  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="306">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                            size="306">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8703 -5.1274 -1.4884</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4095</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-235.0983 -150.8651 -168.1812</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.5178 -1.7927 3.3771</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-50.3834 33.8498 16.5336 10.5178 -1.7927 3.3771</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-98.5589 -31.5750 -67.1895 31.6376 -172.8759 -40.3323 -3.7920 48.5465 -38.9024 -15.3864</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-17360.4550 -3643.1242 -826.0254 292.7785 -173.9889 71.9935 149.2733 -4.4979 138.3327 -3247.6079 -2240.0557 -827.9163 75.6385 41.7470 15.0869</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="-0.075011"
                                 y3="-1.913846"
                                 z3="2.272015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-0.045995"
                                 y3="-1.974783"
                                 z3="0.228161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.550199"
                                 y3="-1.901298"
                                 z3="-0.64936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.766786"
                                 y3="-0.706402"
                                 z3="-0.648701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.62741"
                                 y3="-3.35373"
                                 z3="-0.542293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-7.110003"
                                 y3="1.072962"
                                 z3="-0.314113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="6.992717"
                                 y3="0.03707"
                                 z3="0.382731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-5.899278"
                                 y3="2.698453"
                                 z3="0.715338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.483479"
                                 y3="2.211239"
                                 z3="-0.042225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-5.993933"
                                 y3="1.543563"
                                 z3="0.141465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="N"
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                                 x3="6.1459"
                                 y3="0.970567"
                                 z3="0.091161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-3.501541"
                                 y3="1.127314"
                                 z3="0.484546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.711246"
                                 y3="1.54734"
                                 z3="-0.40646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.601902"
                                 y3="-0.997208"
                                 z3="-0.387327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.112049"
                                 y3="-0.330662"
                                 z3="-0.412718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.419086"
                                 y3="0.236767"
                                 z3="0.270192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
                                 id="a17"
                                 x3="2.395507"
                                 y3="1.042211"
                                 z3="-0.55165">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.776213"
                                 y3="0.71108"
                                 z3="-0.009574">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.724713"
                                 y3="0.586508"
                                 z3="-0.097452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.870783"
                                 y3="-1.393628"
                                 z3="-0.866703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.126919"
                                 y3="-1.269384"
                                 z3="-0.119193">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.954307"
                                 y3="-0.527662"
                                 z3="-0.676767">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="4.435512"
                                 y3="-0.793565"
                                 z3="0.042434">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a24"
                                 x3="-3.219699"
                                 y3="2.428405"
                                 z3="1.208845">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="3.928455"
                                 y3="3.037178"
                                 z3="-0.578804">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="0.200206"
                                 y3="-4.700548"
                                 z3="-0.075826">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-1.424948"
                                 y3="0.525155"
                                 z3="0.625198">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.572763"
                                 y3="1.724423"
                                 z3="-0.784525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-3.98331"
                                 y3="-2.354114"
                                 z3="-1.375502">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.901109"
                                 y3="-2.336817"
                                 z3="-0.046847">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.954524"
                                 y3="-0.788052"
                                 z3="-1.030753">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="5.258919"
                                 y3="-1.474622"
                                 z3="0.270259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.154877"
                                 y3="2.481354"
                                 z3="1.490952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.47277"
                                 y3="3.303074"
                                 z3="0.585674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.836046"
                                 y3="2.526605"
                                 z3="2.118651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.365838"
                                 y3="3.49215"
                                 z3="0.326215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.64441"
                                 y3="3.250268"
                                 z3="-1.390897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.970679"
                                 y3="3.534817"
                                 z3="-0.804827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.830618"
                                 y3="-4.901865"
                                 z3="-0.411559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.275344"
                                 y3="-4.774098"
                                 z3="1.024107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.905382"
                                 y3="-5.39202"
                                 z3="-0.558266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a22 a31" order="S"/>
                           <bond atomRefs2="a23 a32" order="S"/>
                           <bond atomRefs2="a24 a34" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 15 N 2 O 7 P 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">383.2084609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15N2O7PS/c1-10-8-12(4-6-14(10)16(18)19)23-25(26,22-3)24-13-5-7-15(17(20)21)11(2)9-13/h4-9H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,26,20,21,22,23,16,17,12,13,14,15,18,19,10,11,6,8,7,9,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19,20,21)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,25.4,26.1/rA:41S1P4OOOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;s6s8;s7s9;;;s3;s4;s12s14;s13s15;s10s12;s11s13;s14;s15;s18s20;s19s21;s12;s13;s5;s16;s17;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 2.044968 0.000000 3.272731 1.743006 0.000000 3.270646 1.743070 2.606951 0.000000 3.238363 1.717139 2.619732 2.653128 0.000000 8.068469 7.712523 6.314272 8.082196 8.917131 0.000000 7.571543 7.322221 8.820652 6.354433 7.271199 14.157874 0.000000 7.590694 7.505824 6.475693 7.608552 8.989338 2.273289 13.168035 0.000000 8.086150 7.760794 9.045526 6.446783 8.093979 13.643765 2.273086 12.415472 0.000000 7.178200 6.911168 5.677962 7.168963 8.263969 1.294074 13.075964 1.293082 12.496613 0.000000 7.195534 6.858092 8.247783 5.682824 7.039499 13.262492 1.293649 12.184478 1.292679 12.153453 0.000000 4.917806 4.650757 3.777032 4.781777 6.179190 3.696188 10.551231 2.875914 10.057485 2.550095 9.656731 0.000000 5.787036 5.188927 6.295626 3.715895 5.792148 10.832036 3.697538 9.744007 2.873796 9.720635 2.551045 7.279740 0.000000 3.781205 2.804842 1.411425 3.391305 4.000708 4.961243 9.680881 5.074097 9.641441 4.270950 8.979150 2.466396 6.806683 0.000000 3.807558 2.787654 3.991861 1.416545 3.370442 9.328779 4.958719 8.638832 5.070298 8.338272 4.268378 5.868831 2.466650 4.760910 0.000000 3.758606 3.244115 2.484324 3.447277 4.778382 4.800555 9.414595 4.285999 9.124243 3.808388 8.598227 1.418002 6.305271 1.410124 4.617308 0.000000 4.776486 3.958699 4.923656 2.391610 4.738201 9.508527 4.797678 8.552886 4.282248 8.432940 3.805757 5.987999 1.416829 5.400031 1.408698 4.950200 0.000000 5.847836 5.444753 4.200121 5.756959 6.782743 2.381235 11.794741 2.395083 11.359234 1.482796 10.925660 1.429053 8.537787 2.790801 6.978245 2.420596 7.199796 0.000000 5.907918 5.424564 6.772614 4.200080 5.701864 11.846691 2.382499 10.862326 2.395007 10.763941 1.484200 8.264530 1.430314 7.501432 2.786863 7.161798 2.416435 9.502149 0.000000 4.952783 4.020630 2.385388 4.693277 4.917415 4.108768 11.028310 4.833505 10.994797 3.761816 10.336385 2.883984 8.145445 1.413155 6.093461 2.461329 6.730450 2.446277 8.854108 0.000000 4.047908 3.268888 4.749297 2.483456 3.281929 10.503292 4.111344 9.895070 4.836027 9.548327 3.765087 7.074260 2.891003 5.741548 1.413265 5.760060 2.462814 8.148236 2.449031 7.038610 0.000000 5.867227 5.196593 3.670910 5.723954 6.257819 2.709343 12.007200 3.638508 11.778250 2.457702 11.227155 2.489603 8.914624 2.416207 7.074031 2.812193 7.516643 1.418219 9.760144 1.400000 8.134326 0.000000 5.154695 4.638284 6.126531 3.734275 4.625796 11.700853 2.710177 10.929541 3.637332 10.688559 2.457634 8.178145 2.491164 7.053465 2.412451 6.935342 2.807958 9.333945 1.416971 8.377418 1.401764 9.421075 0.000000 5.465761 5.515632 4.998648 5.400885 7.162389 4.392162 10.521141 2.737995 9.785908 3.101390 9.544054 1.515546 7.171018 3.829394 6.218477 2.515020 6.045777 2.618489 8.259097 4.397698 7.464375 3.911870 8.387125 0.000000 6.976213 6.447263 7.376257 4.900554 7.193187 11.214979 4.394872 9.918361 2.738291 10.059993 3.104319 7.744878 1.515421 7.678444 3.830048 6.989591 2.516060 9.028067 2.621357 8.974577 4.404564 9.571894 3.913775 7.393403 0.000000 3.654287 2.753692 3.350919 4.074604 1.487957 9.318227 8.294186 9.621583 9.340955 8.797926 8.218316 6.926827 7.174457 4.654415 4.781688 5.599777 6.166445 7.352201 6.958778 5.304164 4.510035 6.659063 5.763360 8.010500 8.603792 0.000000 3.237756 2.882506 2.743694 2.818378 4.541030 5.788112 8.435290 4.975035 8.113664 4.706036 7.602719 2.166707 5.337572 2.174400 3.784183 1.094307 4.030906 3.415915 6.192279 3.448130 4.949140 3.906393 6.035199 2.680324 6.034800 5.517294 0.000000 5.029374 4.162936 4.787171 2.564558 5.171073 8.719869 5.795304 7.683081 4.990303 7.625291 4.716853 5.264565 2.178853 4.999287 2.156952 4.388669 1.093870 6.475872 3.420776 6.273849 3.438160 6.905516 3.901211 5.238016 2.704613 6.608057 3.523044 0.000000 5.364048 4.268263 2.579216 5.080021 4.790846 4.758950 11.370239 5.794046 11.496684 4.640654 10.761297 3.976458 8.681393 2.173929 6.494206 3.444963 7.273449 3.448169 9.279565 1.092735 7.301391 2.183344 8.678849 5.489484 9.607121 4.969579 4.340299 6.917634 0.000000 3.796487 2.981966 4.512963 2.752419 2.539545 10.579243 4.749856 10.167678 5.789491 9.706420 4.635354 7.299076 3.984007 5.673942 2.186580 5.918473 3.453735 8.260287 3.445855 6.886239 1.093451 8.085629 2.178070 7.858014 5.497112 3.589282 5.230420 4.336166 7.011480 0.000000 6.836984 6.156614 4.558822 6.732655 7.081182 2.304795 13.050280 3.899693 12.832647 2.609996 12.278913 3.461486 9.963479 3.420206 8.103133 3.904104 8.561683 2.163012 10.807709 2.176146 9.139760 1.092494 10.445315 4.779190 10.607069 7.355284 4.998374 7.939346 2.541079 9.043726 0.000000 5.714084 5.328607 6.884173 4.649076 5.063810 12.642069 2.303024 11.921326 3.896506 11.651297 2.607251 9.141207 3.462007 7.902712 3.417293 7.866424 3.899886 10.274214 2.160750 9.200581 2.176975 10.300659 1.092585 9.380913 4.779893 6.009738 6.985640 4.993416 9.428724 2.530455 11.309523 0.000000 4.924803 5.089124 4.914693 4.824523 6.776681 5.458488 9.533161 3.830046 8.777516 4.175993 8.552473 2.158653 6.235701 3.978462 5.453261 2.568702 5.191277 3.500978 7.310420 4.849573 6.675176 4.646503 7.500435 1.102830 6.449788 7.718869 2.260319 4.432386 5.911131 7.151405 5.611179 8.491420 0.000000 6.450176 6.302887 5.683932 5.964346 7.899166 4.360330 10.965145 2.504061 10.035599 3.106359 9.909791 2.178299 7.461704 4.494170 6.737287 3.257609 6.390750 2.961708 8.662859 4.932223 8.059783 4.296888 8.922919 1.103374 7.496989 8.830986 3.451373 5.461410 6.009213 8.534330 5.050669 9.958326 1.797664 0.000000 5.821213 6.180691 5.700290 6.268704 7.847382 4.330151 11.246036 2.501149 10.548054 3.087412 10.303942 2.177202 8.018527 4.496699 7.067648 3.266180 6.940187 2.951167 9.053270 4.927654 8.240168 4.288755 9.151660 1.103302 8.235559 8.563808 3.471253 6.190893 6.004349 8.586706 5.039211 10.106669 1.795100 1.756386 0.000000 7.261686 7.025756 8.064770 5.615290 7.848326 11.745527 4.340653 10.303105 2.502176 10.543054 3.095522 8.216640 2.178897 8.319428 4.498831 7.525680 3.264208 9.561600 2.958217 9.650689 4.940195 10.199508 4.295666 7.710445 1.103341 9.199698 6.513498 3.487100 10.333582 6.021749 11.254837 5.046737 6.700600 7.845179 8.450799 0.000000 7.896705 7.205721 8.090840 5.589460 7.776195 12.002764 4.357172 10.766155 2.506126 10.882800 3.106124 8.624427 2.177126 8.459152 4.493634 7.857060 3.261505 9.854119 2.962274 9.713344 4.934295 10.340121 4.295423 8.323361 1.103401 9.203034 6.951834 3.482945 10.288192 6.005089 11.347913 5.045953 7.424729 8.354534 9.206452 1.756298 0.000000 6.959247 6.365774 7.072047 4.782202 7.280928 10.388535 5.460890 9.038061 3.830559 9.231729 4.178541 7.024826 2.158055 7.194944 3.979061 6.409553 2.570604 8.283734 3.502791 8.432022 4.855395 8.906488 4.647416 6.603014 1.102754 8.719415 5.515848 2.287380 9.130341 5.920765 9.919550 5.611268 5.714167 6.595849 7.476277 1.796537 1.796058 0.000000 4.086658 3.097206 3.094794 4.495536 2.130648 8.668260 9.285933 9.204675 10.209244 8.277028 9.132907 6.654911 7.888016 4.287701 5.436468 5.421583 6.764581 6.872733 7.815536 4.664492 5.379823 6.017375 6.694503 7.878215 9.257708 1.102653 5.557035 7.058543 4.166496 4.542937 6.600096 7.020921 7.738549 8.677354 8.403376 9.899846 9.868755 9.261864 0.000000 3.140233 2.927960 3.792898 4.425601 2.143596 9.514321 8.287448 9.698470 9.406005 8.944034 8.266498 7.027280 7.335702 4.953342 5.018174 5.739087 6.388079 7.528207 7.056265 5.673897 4.660647 6.947981 5.840832 8.007840 8.771008 1.104947 5.579624 6.869150 5.454409 3.739241 7.676084 6.024188 7.665866 8.915228 8.449960 9.249327 9.450473 8.924567 1.816759 0.000000 4.590137 3.633331 4.268878 4.688539 2.057219 10.300583 8.210733 10.648062 9.444099 9.807777 8.268452 7.937893 7.486697 5.625357 5.205244 6.589513 6.604532 8.356400 7.109320 6.236507 4.703630 7.616560 5.828245 9.016542 8.954930 1.099161 6.468693 7.151248 5.813438 3.684934 8.275148 5.914875 8.692209 9.802116 9.609977 9.575257 9.453187 9.165951 1.809827 1.811816 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2940522 0.0764970 0.0647070</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= 287 287 287 287 287 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 18915 NPrTT= 95855 LenC2= 14519 LenP2D= 43139.</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= 306 RedAO= T EigKep= 4.41D-04 NBF= 306</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306</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= 283 283 283 283 283 MxSgAt= 41 MxSgA2= 41.</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">-1953.33143811434</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.61487478024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.283436665900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.03765730283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.422782522589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.07271160644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035054303608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.07737698087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004665374432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.10555424007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028177259198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.10930301520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003748775133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.10954423683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000241221624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.10957831110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034074270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.10958229393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003982838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.10927882467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000303469262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.10928442316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005598490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.10926922465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000015198514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.10928560123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016376582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.10928666269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001061460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.10928667338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.10928667416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.10928667458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.10928667470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.10928667481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</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">-1954.10928667</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">1.949113790746e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.929924700552e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.360327941137e+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">IVT=      303212 IEndB=      303212 NGot=   939524096 MDV=   939331467</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939331467 LenY=   939237390</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.42421843e-01 -2.01726891e+00 -5.85583777e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">16 15 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003598423 0.000360488 0.044378432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009875414 -0.012478239 0.036295192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029035056 -0.025123995 -0.030822953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007332923 0.036124747 -0.034630022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027553976 -0.004228213 -0.030133735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045848573 -0.015572587 -0.024437311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035234450 -0.038505771 0.013628674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004025604 0.046379009 0.021562718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014869971 0.048348417 -0.006611446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001796012 -0.005440683 -0.001599408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003065309 -0.003937038 0.000262682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010332328 0.017472362 0.011739595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002555887 0.024330147 -0.006501562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009888229 0.018674685 0.005009183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014043128 0.002563998 0.002240806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003044020 0.005776804 0.001465734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010595906 0.000282528 -0.001889573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007754910 -0.019078542 -0.005225098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015724841 -0.016660628 0.000664599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006744878 -0.010995837 -0.006586399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016833998 -0.009495310 0.005462171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005037208 -0.015139028 -0.008518409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000292408 -0.016912292 0.002821338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025707394 0.002198130 0.010615761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023102490 0.015075290 -0.006696396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008822432 -0.029968846 0.002169009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004850806 0.000505479 0.002744777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002596222 0.003161294 -0.001096792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000651197 -0.004724969 -0.001825644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004067150 -0.006201791 -0.000513978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004913912 0.004394663 -0.000048676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006440293 0.002151610 0.000793282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007889901 -0.005120477 0.001136563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008112363 0.005761581 0.001753928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006347783 0.007164042 -0.001813088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009504138 0.002480916 -0.000995836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008727840 0.003181654 0.003113417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008967982 -0.000869118 -0.001501250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007508720 -0.002036002 -0.001671120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000760701 -0.003955018 0.008815644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004675211 0.000056539 -0.003554809</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048348417</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015394824</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">-1954.16836992415</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.16838778698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017862827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.16861397489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000226187911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.16861539779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001422902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.16859656217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018835622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.16861769597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021133797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.16862077050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003074539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.16862083248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.16862083347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.16862083393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.16862083415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.16862083414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.16862083420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</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">-1954.16862083</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">1.946586435483e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.729819530887e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.262304988747e+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">IVT=      303212 IEndB=      303212 NGot=   939524096 MDV=   939331467</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939331467 LenY=   939237390</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">Fock matrices will be formed incrementally for  20 cycles.</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="306">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306</array>
                     <array dataType="xsd:string" dictRef="x:label" size="306">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="306">-88.106197 -76.558264 -18.850089 -18.849789 -18.839823 -18.803732 -18.802374 -18.801946 -18.800588 -14.216301 -14.214626 -10.016289 -10.016066 -9.986448 -9.984476 -9.984393 -9.970164 -9.969479 -9.950965 -9.949190 -9.947367 -9.945772 -9.945677 -9.945420 -9.912579 -9.911874 -7.706737 -6.526515 -5.733256 -5.719379 -5.719070 -4.742871 -4.742760 -4.742333 -1.113282 -1.111369 -1.033784 -0.999672 -0.981786 -0.956524 -0.954561 -0.832804 -0.830332 -0.763967 -0.749644 -0.740409 -0.739759 -0.727534 -0.679913 -0.671262 -0.667741 -0.646876 -0.635797 -0.599162 -0.588303 -0.582313 -0.562908 -0.538240 -0.517424 -0.508869 -0.496917 -0.495661 -0.476749 -0.475735 -0.473896 -0.472188 -0.454689 -0.440737 -0.440128 -0.437798 -0.434279 -0.429181 -0.427560 -0.416642 -0.408491 -0.406599 -0.400540 -0.396168 -0.393997 -0.384852 -0.380874 -0.373784 -0.364513 -0.355123 -0.352344 -0.343441 -0.340806 -0.329545 -0.326516 -0.323421 -0.298791 -0.272040 -0.270351 -0.266363 -0.263889 -0.260453 -0.259928 -0.258665 -0.256464 -0.249292 -0.246595 -0.239961 -0.238313 -0.143005 -0.140595 -0.119733 -0.080473 -0.075108 -0.071320 -0.063033 -0.051064 -0.043843 -0.002927 0.038791 0.047757 0.053839 0.062888 0.067009 0.071391 0.080021 0.087024 0.089367 0.092237 0.102997 0.115726 0.122984 0.124885 0.129923 0.132093 0.138120 0.140144 0.144594 0.148256 0.151359 0.155899 0.161127 0.162081 0.172225 0.173973 0.180360 0.188332 0.189247 0.205567 0.211245 0.218629 0.225318 0.227034 0.230259 0.233703 0.235918 0.243916 0.253523 0.258577 0.266337 0.273788 0.277110 0.289791 0.294146 0.296862 0.304840 0.316307 0.321536 0.324132 0.327764 0.330222 0.332193 0.335446 0.335793 0.338572 0.343349 0.345595 0.355560 0.361893 0.368603 0.369773 0.375621 0.377346 0.382160 0.391644 0.399512 0.403029 0.409191 0.428482 0.448788 0.453657 0.461104 0.467827 0.469569 0.481731 0.486336 0.494603 0.502048 0.510947 0.531281 0.543758 0.547249 0.548802 0.550827 0.557315 0.562521 0.573214 0.575248 0.583775 0.591468 0.592711 0.599686 0.611151 0.617642 0.623763 0.648793 0.652850 0.664799 0.670697 0.674490 0.684391 0.692841 0.721113 0.733614 0.736082 0.739445 0.750709 0.760771 0.767862 0.797379 0.810557 0.835667 0.840870 0.843825 0.862482 0.865073 0.879078 0.892870 0.895187 0.899052 0.904209 0.913541 0.920653 0.947983 0.970428 0.981287 0.982737 1.003504 1.024709 1.040486 1.050524 1.067543 1.076247 1.078276 1.082964 1.083412 1.105976 1.115912 1.148911 1.153520 1.178745 1.206843 1.234939 1.274200 1.287243 1.306099 1.320237 1.365588 1.372231 1.414229 1.420086 1.527686 1.564996 1.567324 1.640492 1.741375 1.743195 1.768224 4.540733 4.696823 4.709415 5.090970 5.110768 5.169609 6.233222 7.255015 22.230725 22.231789 22.457117 22.491282 22.498550 22.539420 22.544563 22.611923 22.614250 22.618925 22.622123 22.673393 22.678000 22.739705 22.750165 31.339313 31.341632 41.410843 41.445899 41.450067 41.475411 41.530218 41.552245 41.553992 166.600008 191.441996</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="306">121.096224 106.133243 29.115860 29.115826 29.117528 29.116618 29.116748 29.116630 29.116780 22.047002 22.047012 15.957026 15.956997 15.954336 15.954277 15.959134 15.956266 15.956057 15.953895 15.954048 15.953759 15.953909 15.953334 15.953348 15.955528 15.955469 18.392973 15.610986 17.448179 17.469815 17.470043 14.676053 14.677941 14.676718 2.492264 2.491303 2.512246 2.662074 2.672317 2.816240 2.815781 1.602935 1.610742 1.963250 1.925531 1.597332 1.635005 2.148440 1.970227 1.771623 1.735966 1.746731 1.833940 2.057490 1.524331 1.642115 2.055999 1.772784 1.618360 1.808954 2.260180 2.217774 1.576409 1.710785 1.675728 1.674225 2.081285 2.156894 1.544464 2.278687 1.417679 1.362108 1.351280 1.548504 1.426463 1.354181 1.294323 1.454968 1.369019 1.389416 1.369449 1.634494 1.644020 1.375247 1.425873 1.658322 1.657054 1.781156 1.909792 1.883341 2.146069 2.407164 2.394992 1.626537 1.321264 1.958200 1.820726 2.309841 1.717466 1.747708 1.799204 2.593943 2.593444 2.502840 2.487282 3.310885 1.808699 1.463202 2.014567 2.256110 2.154070 2.241916 2.603826 2.126180 2.494494 2.632754 2.032388 1.963682 1.922896 1.618291 1.375474 1.809616 1.946292 1.389183 1.451972 1.857005 1.727953 1.411575 1.752054 1.431958 1.511985 1.314419 1.686937 1.708193 2.056600 1.076966 1.031105 1.754078 1.834067 1.896779 2.167935 2.266553 1.666760 1.632256 1.419867 1.401486 1.431235 1.297226 1.699493 1.973044 1.614907 1.440023 1.356499 1.471410 1.617308 1.784949 1.818637 1.797598 1.879126 1.689095 1.636217 1.773308 1.786856 2.022909 1.633201 1.614385 1.558325 2.144938 1.856825 2.124143 2.141510 2.019945 1.721176 1.745230 2.046830 2.113066 1.917026 2.196310 1.993150 2.175456 1.981909 1.809729 2.124457 1.988137 2.357953 2.003157 2.158058 2.208570 2.304772 2.341140 2.116285 2.217613 2.190424 2.337621 2.359198 2.162399 2.036802 2.783998 2.661123 2.797496 2.732353 2.488814 3.002423 2.663195 2.676798 2.581659 2.642156 2.389476 2.377492 2.301596 2.387341 2.634492 2.658298 2.656612 2.524471 2.324515 2.529927 2.380767 2.312229 2.368369 2.368881 2.714451 2.612191 2.641925 2.484891 2.661166 2.706276 2.553727 2.696847 2.693051 2.845085 2.676053 2.802578 2.671909 2.534486 2.903608 2.834656 2.774428 2.912362 2.937799 2.967126 2.989508 2.745799 2.784366 2.904030 2.959526 2.824205 2.716933 2.699116 2.582394 3.096320 3.143911 2.834826 2.852206 2.950617 2.821157 2.780266 2.826781 2.778141 2.944169 3.014436 3.867256 3.753270 2.967650 3.019187 4.953138 4.820346 4.830683 5.283412 5.357938 5.357439 5.408949 11.838801 11.462741 11.485144 13.835288 13.835241 13.749982 25.421192 29.513727 57.409722 57.409849 57.391370 57.410479 57.410325 57.405954 57.405344 57.400776 57.400530 57.393028 57.392791 57.394781 57.395343 57.383642 57.384574 80.066844 80.066749 105.849510 105.850785 105.851301 105.843651 105.842147 105.838539 105.838573 431.499857 494.983353</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.946586435483D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13988S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T13:49:52.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">S P O O O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.072731 0.725771 -0.496240 -0.508104 -0.446498 -0.204275 -0.201021 -0.190861 -0.189361 0.031346 0.030462 0.388543 0.421219 0.475448 0.471987 -0.530288 -0.579201 0.207524 0.211479 -0.381067 -0.331529 -0.347315 -0.365874 -0.780611 -0.780050 -0.487906 0.296639 0.276503 0.266601 0.297820 0.294097 0.291491 0.214006 0.255540 0.260694 0.257545 0.257716 0.215243 0.249798 0.242843 0.252615</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="98">-18.80373 -18.80237 -18.80195 -18.80059 -14.21630 -14.21463 -10.01629 -10.01607 -9.98645 -9.98448 -9.98439 -9.97016 -9.96948 -9.95096 -9.94919 -9.94737 -9.94577 -9.94568 -9.94542 -9.91258 -9.91187 -7.70674 -6.52651 -5.73326 -5.71938 -5.71907 -4.74287 -4.74276 -4.74233 -1.11328 -1.11137 -1.03378 -0.99967 -0.98179 -0.95652 -0.95456 -0.83280 -0.83033 -0.76397 -0.74964 -0.74041 -0.73976 -0.72753 -0.67991 -0.67126 -0.66774 -0.64688 -0.63580 -0.59916 -0.58830 -0.58231 -0.56291 -0.53824 -0.51742 -0.50887 -0.49692 -0.49566 -0.47675 -0.47574 -0.47390 -0.47219 -0.45469 -0.44074 -0.44013 -0.43780 -0.43428 -0.42918 -0.42756 -0.41664 -0.40849 -0.40660 -0.40054 -0.39617 -0.39400 -0.38485 -0.38087 -0.37378 -0.36451 -0.35512 -0.35234 -0.34344 -0.34081 -0.32954 -0.32652 -0.32342 -0.29879 -0.27204 -0.27035 -0.26636 -0.26389 -0.26045 -0.25993 -0.25866 -0.25646 -0.24929 -0.24659 -0.23996 -0.23831</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="203">-0.14301 -0.14060 -0.11973 -0.08047 -0.07511 -0.07132 -0.06303 -0.05106 -0.04384 -0.00293 0.03879 0.04776 0.05384 0.06289 0.06701 0.07139 0.08002 0.08702 0.08937 0.09224 0.10300 0.11573 0.12298 0.12489 0.12992 0.13209 0.13812 0.14014 0.14459 0.14826 0.15136 0.15590 0.16113 0.16208 0.17223 0.17397 0.18036 0.18833 0.18925 0.20557 0.21124 0.21863 0.22532 0.22703 0.23026 0.23370 0.23592 0.24392 0.25352 0.25858 0.26634 0.27379 0.27711 0.28979 0.29415 0.29686 0.30484 0.31631 0.32154 0.32413 0.32776 0.33022 0.33219 0.33545 0.33579 0.33857 0.34335 0.34559 0.35556 0.36189 0.36860 0.36977 0.37562 0.37735 0.38216 0.39164 0.39951 0.40303 0.40919 0.42848 0.44879 0.45366 0.46110 0.46783 0.46957 0.48173 0.48634 0.49460 0.50205 0.51095 0.53128 0.54376 0.54725 0.54880 0.55083 0.55732 0.56252 0.57321 0.57525 0.58378 0.59147 0.59271 0.59969 0.61115 0.61764 0.62376 0.64879 0.65285 0.66480 0.67070 0.67449 0.68439 0.69284 0.72111 0.73361 0.73608 0.73944 0.75071 0.76077 0.76786 0.79738 0.81056 0.83567 0.84087 0.84382 0.86248 0.86507 0.87908 0.89287 0.89519 0.89905 0.90421 0.91354 0.92065 0.94798 0.97043 0.98129 0.98274 1.00350 1.02471 1.04049 1.05052 1.06754 1.07625 1.07828 1.08296 1.08341 1.10598 1.11591 1.14891 1.15352 1.17875 1.20684 1.23494 1.27420 1.28724 1.30610 1.32024 1.36559 1.37223 1.41423 1.42009 1.52769 1.56500 1.56732 1.64049 1.74138 1.74320 1.76822 4.54073 4.69682 4.70942 5.09097 5.11077 5.16961 6.23322 7.25502 22.23072 22.23179 22.45712 22.49128 22.49855 22.53942 22.54456 22.61192 22.61425 22.61893 22.62212 22.67339 22.67800 22.73970 22.75017 31.33931 31.34163 41.41084 41.44590 41.45007 41.47541 41.53022 41.55224 41.55399 166.60001 191.44200</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="306">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306</array>
                        <array dataType="xsd:string"
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                        <matrix cols="1"
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">S P O O O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.136711 0.802552 -0.487141 -0.490356 -0.454504 -0.213739 -0.211362 -0.205208 -0.203223 0.022163 0.022673 0.426240 0.427079 0.409921 0.387305 -0.489948 -0.538575 0.199444 0.204009 -0.368053 -0.307172 -0.338735 -0.338099 -0.769203 -0.766731 -0.474308 0.275077 0.268393 0.267817 0.281463 0.293737 0.290803 0.215509 0.257054 0.258965 0.257393 0.258283 0.216164 0.250654 0.245359 0.255011</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.93775411e-02 -1.76539126e+00 -3.12780541e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5641</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.1790 -0.4507 0.0190</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-60.2766 43.5260 16.7506 10.1790 -0.4507 0.0190</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-47.9285 -26.4542 -49.7999 33.7744 -156.6971 -59.7159 -1.6723 48.2323 -26.5716 -10.3429</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-21051.8835 -3271.3382 -826.6894 445.2801 16.4784 92.2335 33.6936 94.3857 50.6252 -3473.0067 -2619.7726 -796.7098 1.9279 79.1311 29.6383</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">-1954.1686208</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.477E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.993E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-44.8141872,32.3605104,12.4536767,7.5678363,-0.335072,0.0140901</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H15N2O7P1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
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                  <bond atomRefs2="a18 a22" order="S"/>
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                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">383.2084609999998</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H15N2O7PS/c1-10-8-12(4-6-14(10)16(18)19)23-25(26,22-3)24-13-5-7-15(17(20)21)11(2)9-13/h4-9H,1-3H3">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000145769</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-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">
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               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H15N2O7PS)]</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>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
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                      id="zmat"
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                        z3="-0.67677"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.43551"
                        y3="-0.79357"
                        z3="0.04243"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.2197"
                        y3="2.42841"
                        z3="1.20885"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.92846"
                        y3="3.03718"
                        z3="-0.5788"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.20021"
                        y3="-4.70055"
                        z3="-0.07583"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.42495"
                        y3="0.52516"
                        z3="0.6252"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.57276"
                        y3="1.72442"
                        z3="-0.78453"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.98331"
                        y3="-2.35411"
                        z3="-1.3755"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.90111"
                        y3="-2.33682"
                        z3="-0.04685"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.95452"
                        y3="-0.78805"
                        z3="-1.03075"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.25892"
                        y3="-1.47462"
                        z3="0.27026"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.15488"
                        y3="2.48135"
                        z3="1.49095"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.47277"
                        y3="3.30307"
                        z3="0.58567"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.83605"
                        y3="2.5266"
                        z3="2.11865"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.36584"
                        y3="3.49215"
                        z3="0.32622"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.64441"
                        y3="3.25027"
                        z3="-1.3909"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.97068"
                        y3="3.53482"
                        z3="-0.80483"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.83062"
                        y3="-4.90187"
                        z3="-0.41156"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.27534"
                        y3="-4.7741"
                        z3="1.02411"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.90538"
                        y3="-5.39202"
                        z3="-0.55827"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
               </bondArray>
               <formula concise="C 15 H 15 N 2 O 7 P 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">383.2084609999998</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/C15H15N2O7PS/c1-10-8-12(4-6-14(10)16(18)19)23-25(26,22-3)24-13-5-7-15(17(20)21)11(2)9-13/h4-9H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,26,20,21,22,23,16,17,12,13,14,15,18,19,10,11,6,8,7,9,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19,20,21)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,25.4,26.1/rA:41S1P4OOOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;s6s8;s7s9;;;s3;s4;s12s14;s13s15;s10s12;s11s13;s14;s15;s18s20;s19s21;s12;s13;s5;s16;s17;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/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-15302.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=000145769-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000145769</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">32 31 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 1 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000051 0.000013 0.133612 0.026212</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.578552e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2566.7594801939</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">306</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">708</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">306</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">103</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">103</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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="-0.075011"
                                 y3="-1.913846"
                                 z3="2.272015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-0.045995"
                                 y3="-1.974783"
                                 z3="0.228161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.550199"
                                 y3="-1.901298"
                                 z3="-0.64936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.766786"
                                 y3="-0.706402"
                                 z3="-0.648701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.62741"
                                 y3="-3.35373"
                                 z3="-0.542293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-7.110003"
                                 y3="1.072962"
                                 z3="-0.314113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.992717"
                                 y3="0.03707"
                                 z3="0.382731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.899278"
                                 y3="2.698453"
                                 z3="0.715338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.483479"
                                 y3="2.211239"
                                 z3="-0.042225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-5.993933"
                                 y3="1.543563"
                                 z3="0.141465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="6.1459"
                                 y3="0.970567"
                                 z3="0.091161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.501541"
                                 y3="1.127314"
                                 z3="0.484546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.711246"
                                 y3="1.54734"
                                 z3="-0.40646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.601902"
                                 y3="-0.997208"
                                 z3="-0.387327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.112049"
                                 y3="-0.330662"
                                 z3="-0.412718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.419086"
                                 y3="0.236767"
                                 z3="0.270192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.395507"
                                 y3="1.042211"
                                 z3="-0.55165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.776213"
                                 y3="0.71108"
                                 z3="-0.009574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.724713"
                                 y3="0.586508"
                                 z3="-0.097452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.870783"
                                 y3="-1.393628"
                                 z3="-0.866703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.126919"
                                 y3="-1.269384"
                                 z3="-0.119193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.954307"
                                 y3="-0.527662"
                                 z3="-0.676767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.435512"
                                 y3="-0.793565"
                                 z3="0.042434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.219699"
                                 y3="2.428405"
                                 z3="1.208845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.928455"
                                 y3="3.037178"
                                 z3="-0.578804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.200206"
                                 y3="-4.700548"
                                 z3="-0.075826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.424948"
                                 y3="0.525155"
                                 z3="0.625198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.572763"
                                 y3="1.724423"
                                 z3="-0.784525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.98331"
                                 y3="-2.354114"
                                 z3="-1.375502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.901109"
                                 y3="-2.336817"
                                 z3="-0.046847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.954524"
                                 y3="-0.788052"
                                 z3="-1.030753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.258919"
                                 y3="-1.474622"
                                 z3="0.270259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.154877"
                                 y3="2.481354"
                                 z3="1.490952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.47277"
                                 y3="3.303074"
                                 z3="0.585674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.836046"
                                 y3="2.526605"
                                 z3="2.118651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.365838"
                                 y3="3.49215"
                                 z3="0.326215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.64441"
                                 y3="3.250268"
                                 z3="-1.390897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.970679"
                                 y3="3.534817"
                                 z3="-0.804827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.830618"
                                 y3="-4.901865"
                                 z3="-0.411559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.275344"
                                 y3="-4.774098"
                                 z3="1.024107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.905382"
                                 y3="-5.39202"
                                 z3="-0.558266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a22 a31" order="S"/>
                           <bond atomRefs2="a23 a32" order="S"/>
                           <bond atomRefs2="a24 a34" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 15 N 2 O 7 P 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">383.2084609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15N2O7PS/c1-10-8-12(4-6-14(10)16(18)19)23-25(26,22-3)24-13-5-7-15(17(20)21)11(2)9-13/h4-9H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,26,20,21,22,23,16,17,12,13,14,15,18,19,10,11,6,8,7,9,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19,20,21)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,25.4,26.1/rA:41S1P4OOOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;s6s8;s7s9;;;s3;s4;s12s14;s13s15;s10s12;s11s13;s14;s15;s18s20;s19s21;s12;s13;s5;s16;s17;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 2.044968 0.000000 3.272731 1.743007 0.000000 3.270646 1.743069 2.606952 0.000000 3.238362 1.717140 2.619733 2.653129 0.000000 8.068469 7.712524 6.314272 8.082196 8.917131 0.000000 7.571542 7.322220 8.820652 6.354433 7.271198 14.157873 0.000000 7.590694 7.505824 6.475693 7.608551 8.989339 2.273290 13.168034 0.000000 8.086150 7.760794 9.045527 6.446784 8.093979 13.643766 2.273086 12.415472 0.000000 7.178200 6.911168 5.677961 7.168963 8.263969 1.294075 13.075963 1.293082 12.496613 0.000000 7.195533 6.858092 8.247783 5.682824 7.039499 13.262492 1.293649 12.184478 1.292679 12.153452 0.000000 4.917805 4.650757 3.777032 4.781776 6.179190 3.696188 10.551230 2.875915 10.057485 2.550095 9.656730 0.000000 5.787035 5.188926 6.295626 3.715895 5.792148 10.832035 3.697538 9.744007 2.873796 9.720635 2.551046 7.279740 0.000000 3.781204 2.804842 1.411425 3.391304 4.000708 4.961244 9.680880 5.074098 9.641441 4.270950 8.979150 2.466395 6.806683 0.000000 3.807558 2.787654 3.991861 1.416545 3.370443 9.328779 4.958718 8.638831 5.070298 8.338272 4.268377 5.868830 2.466650 4.760910 0.000000 3.758606 3.244115 2.484323 3.447276 4.778382 4.800556 9.414594 4.285999 9.124243 3.808388 8.598227 1.418002 6.305270 1.410123 4.617307 0.000000 4.776486 3.958698 4.923656 2.391610 4.738201 9.508527 4.797678 8.552886 4.282249 8.432939 3.805757 5.987998 1.416829 5.400030 1.408698 4.950199 0.000000 5.847836 5.444753 4.200120 5.756959 6.782744 2.381235 11.794741 2.395083 11.359234 1.482796 10.925659 1.429054 8.537787 2.790802 6.978245 2.420597 7.199796 0.000000 5.907918 5.424564 6.772614 4.200081 5.701864 11.846691 2.382499 10.862326 2.395007 10.763940 1.484200 8.264529 1.430314 7.501431 2.786863 7.161798 2.416436 9.502149 0.000000 4.952783 4.020631 2.385388 4.693277 4.917416 4.108767 11.028310 4.833505 10.994797 3.761816 10.336385 2.883984 8.145445 1.413156 6.093462 2.461329 6.730450 2.446277 8.854108 0.000000 4.047908 3.268888 4.749297 2.483456 3.281929 10.503292 4.111343 9.895070 4.836027 9.548327 3.765086 7.074259 2.891002 5.741547 1.413265 5.760059 2.462814 8.148236 2.449031 7.038611 0.000000 5.867227 5.196593 3.670910 5.723953 6.257820 2.709343 12.007200 3.638509 11.778250 2.457702 11.227155 2.489603 8.914623 2.416207 7.074031 2.812193 7.516643 1.418219 9.760144 1.399999 8.134326 0.000000 5.154695 4.638284 6.126531 3.734276 4.625796 11.700853 2.710176 10.929541 3.637332 10.688559 2.457634 8.178145 2.491165 7.053464 2.412452 6.935342 2.807958 9.333946 1.416971 8.377419 1.401764 9.421075 0.000000 5.465760 5.515633 4.998648 5.400885 7.162389 4.392163 10.521140 2.737995 9.785908 3.101390 9.544053 1.515547 7.171017 3.829395 6.218477 2.515020 6.045777 2.618489 8.259097 4.397698 7.464375 3.911870 8.387125 0.000000 6.976213 6.447263 7.376257 4.900554 7.193187 11.214979 4.394872 9.918360 2.738291 10.059993 3.104319 7.744878 1.515421 7.678444 3.830047 6.989590 2.516060 9.028067 2.621357 8.974577 4.404563 9.571893 3.913775 7.393402 0.000000 3.654286 2.753692 3.350919 4.074604 1.487956 9.318227 8.294185 9.621583 9.340955 8.797926 8.218315 6.926826 7.174456 4.654414 4.781688 5.599777 6.166444 7.352201 6.958778 5.304164 4.510035 6.659062 5.763360 8.010499 8.603792 0.000000 3.237756 2.882506 2.743695 2.818377 4.541030 5.788113 8.435289 4.975036 8.113664 4.706036 7.602718 2.166706 5.337571 2.174400 3.784183 1.094307 4.030905 3.415916 6.192279 3.448131 4.949139 3.906394 6.035199 2.680324 6.034799 5.517294 0.000000 5.029373 4.162936 4.787172 2.564558 5.171074 8.719869 5.795304 7.683080 4.990304 7.625291 4.716853 5.264565 2.178853 4.999287 2.156953 4.388668 1.093870 6.475871 3.420776 6.273850 3.438161 6.905515 3.901212 5.238016 2.704613 6.608057 3.523043 0.000000 5.364049 4.268264 2.579216 5.080020 4.790846 4.758950 11.370238 5.794047 11.496684 4.640655 10.761296 3.976458 8.681393 2.173930 6.494206 3.444963 7.273449 3.448169 9.279565 1.092736 7.301391 2.183344 8.678849 5.489484 9.607121 4.969579 4.340300 6.917634 0.000000 3.796487 2.981966 4.512964 2.752420 2.539544 10.579243 4.749856 10.167678 5.789491 9.706420 4.635354 7.299076 3.984008 5.673941 2.186581 5.918473 3.453736 8.260287 3.445856 6.886239 1.093452 8.085629 2.178070 7.858015 5.497112 3.589281 5.230420 4.336167 7.011480 0.000000 6.836985 6.156615 4.558822 6.732655 7.081183 2.304795 13.050280 3.899693 12.832648 2.609996 12.278913 3.461486 9.963479 3.420207 8.103134 3.904105 8.561683 2.163012 10.807709 2.176146 9.139761 1.092494 10.445315 4.779191 10.607069 7.355285 4.998374 7.939346 2.541080 9.043726 0.000000 5.714084 5.328606 6.884173 4.649076 5.063809 12.642069 2.303024 11.921326 3.896507 11.651296 2.607252 9.141206 3.462007 7.902712 3.417293 7.866423 3.899886 10.274214 2.160751 9.200582 2.176975 10.300659 1.092585 9.380913 4.779893 6.009738 6.985640 4.993416 9.428724 2.530455 11.309523 0.000000 4.924803 5.089124 4.914693 4.824523 6.776681 5.458489 9.533161 3.830045 8.777516 4.175993 8.552473 2.158653 6.235700 3.978462 5.453261 2.568702 5.191276 3.500979 7.310419 4.849573 6.675176 4.646503 7.500435 1.102830 6.449787 7.718868 2.260319 4.432385 5.911132 7.151405 5.611179 8.491420 0.000000 6.450176 6.302886 5.683931 5.964345 7.899166 4.360330 10.965144 2.504061 10.035599 3.106359 9.909790 2.178299 7.461703 4.494170 6.737286 3.257609 6.390750 2.961708 8.662859 4.932223 8.059783 4.296888 8.922919 1.103373 7.496989 8.830985 3.451372 5.461409 6.009213 8.534330 5.050668 9.958326 1.797663 0.000000 5.821212 6.180690 5.700290 6.268703 7.847382 4.330152 11.246035 2.501149 10.548054 3.087412 10.303942 2.177202 8.018526 4.496698 7.067647 3.266180 6.940186 2.951167 9.053269 4.927654 8.240167 4.288755 9.151660 1.103301 8.235559 8.563808 3.471253 6.190892 6.004349 8.586706 5.039211 10.106669 1.795100 1.756386 0.000000 7.261685 7.025756 8.064770 5.615289 7.848326 11.745528 4.340653 10.303105 2.502176 10.543054 3.095521 8.216640 2.178896 8.319428 4.498831 7.525679 3.264208 9.561600 2.958216 9.650689 4.940194 10.199508 4.295665 7.710445 1.103342 9.199697 6.513498 3.487101 10.333582 6.021749 11.254837 5.046736 6.700600 7.845180 8.450799 0.000000 7.896704 7.205720 8.090840 5.589460 7.776195 12.002764 4.357171 10.766154 2.506127 10.882799 3.106124 8.624427 2.177125 8.459151 4.493634 7.857059 3.261505 9.854119 2.962274 9.713344 4.934295 10.340121 4.295423 8.323360 1.103401 9.203034 6.951833 3.482945 10.288192 6.005088 11.347913 5.045953 7.424728 8.354534 9.206452 1.756298 0.000000 6.959247 6.365774 7.072047 4.782202 7.280928 10.388536 5.460890 9.038061 3.830559 9.231729 4.178541 7.024826 2.158055 7.194944 3.979061 6.409553 2.570604 8.283734 3.502790 8.432022 4.855394 8.906489 4.647416 6.603015 1.102754 8.719415 5.515847 2.287380 9.130342 5.920765 9.919551 5.611268 5.714167 6.595850 7.476277 1.796537 1.796057 0.000000 4.086657 3.097206 3.094794 4.495536 2.130648 8.668260 9.285933 9.204675 10.209244 8.277028 9.132907 6.654910 7.888016 4.287701 5.436468 5.421582 6.764580 6.872733 7.815536 4.664492 5.379823 6.017375 6.694502 7.878215 9.257708 1.102653 5.557035 7.058544 4.166496 4.542937 6.600096 7.020921 7.738548 8.677354 8.403376 9.899846 9.868754 9.261864 0.000000 3.140233 2.927961 3.792898 4.425602 2.143596 9.514320 8.287448 9.698470 9.406005 8.944033 8.266498 7.027279 7.335702 4.953341 5.018174 5.739086 6.388079 7.528207 7.056265 5.673897 4.660647 6.947981 5.840832 8.007840 8.771008 1.104947 5.579624 6.869150 5.454409 3.739241 7.676084 6.024189 7.665866 8.915228 8.449960 9.249327 9.450473 8.924567 1.816759 0.000000 4.590137 3.633331 4.268878 4.688540 2.057219 10.300582 8.210733 10.648062 9.444099 9.807777 8.268452 7.937893 7.486697 5.625356 5.205245 6.589512 6.604532 8.356400 7.109320 6.236507 4.703630 7.616559 5.828246 9.016542 8.954930 1.099161 6.468693 7.151248 5.813438 3.684934 8.275148 5.914875 8.692209 9.802116 9.609976 9.575257 9.453187 9.165951 1.809826 1.811817 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H15N2O7PS</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="0.080636"
                                 y3="1.739075"
                                 z3="2.164347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="0.024462"
                                 y3="1.785944"
                                 z3="0.120688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.517743"
                                 y3="1.720467"
                                 z3="-0.775916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.78777"
                                 y3="0.504202"
                                 z3="-0.737046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.671768"
                                 y3="3.153365"
                                 z3="-0.65002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="7.108991"
                                 y3="-1.19986"
                                 z3="-0.493674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-6.992533"
                                 y3="-0.289901"
                                 z3="0.380596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.927007"
                                 y3="-2.829505"
                                 z3="0.562269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-6.468571"
                                 y3="-2.462081"
                                 z3="-0.03656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="6.00339"
                                 y3="-1.677688"
                                 z3="-0.020435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-6.140895"
                                 y3="-1.217465"
                                 z3="0.084174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.511892"
                                 y3="-1.282226"
                                 z3="0.352433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.707637"
                                 y3="-1.775018"
                                 z3="-0.441399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.581169"
                                 y3="0.827942"
                                 z3="-0.521668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.126278"
                                 y3="0.117625"
                                 z3="-0.481011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.418464"
                                 y3="-0.403206"
                                 z3="0.14635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.398677"
                                 y3="-1.25872"
                                 z3="-0.607123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.776081"
                                 y3="-0.857553"
                                 z3="-0.161057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.725933"
                                 y3="-0.821546"
                                 z3="-0.125544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.839945"
                                 y3="1.232848"
                                 z3="-1.020208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.145972"
                                 y3="1.048871"
                                 z3="-0.180473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.933895"
                                 y3="0.378253"
                                 z3="-0.838718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.447847"
                                 y3="0.562058"
                                 z3="0.001398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.251669"
                                 y3="-2.580952"
                                 z3="1.088963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.913137"
                                 y3="-3.267932"
                                 z3="-0.601009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.251136"
                                 y3="4.507199"
                                 z3="-0.198115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.431768"
                                 y3="-0.698383"
                                 z3="0.516226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.572693"
                                 y3="-1.934842"
                                 z3="-0.846206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.936862"
                                 y3="2.190879"
                                 z3="-1.53679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.929225"
                                 y3="2.118812"
                                 z3="-0.118162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.926944"
                                 y3="0.645497"
                                 z3="-1.207468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.274549"
                                 y3="1.236985"
                                 z3="0.235449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.191149"
                                 y3="-2.641852"
                                 z3="1.385311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.504774"
                                 y3="-3.457427"
                                 z3="0.468348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.880692"
                                 y3="-2.667298"
                                 z3="1.991265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.334437"
                                 y3="-3.720815"
                                 z3="0.312646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.637575"
                                 y3="-3.493118"
                                 z3="-1.402243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.953774"
                                 y3="-3.758197"
                                 z3="-0.836231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.773306"
                                 y3="4.71578"
                                 z3="-0.548623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.312641"
                                 y3="4.587473"
                                 z3="0.902194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.968961"
                                 y3="5.18884"
                                 z3="-0.675868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a22 a31" order="S"/>
                           <bond atomRefs2="a23 a32" order="S"/>
                           <bond atomRefs2="a24 a34" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 15 N 2 O 7 P 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">383.2084609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15N2O7PS/c1-10-8-12(4-6-14(10)16(18)19)23-25(26,22-3)24-13-5-7-15(17(20)21)11(2)9-13/h4-9H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,26,20,21,22,23,16,17,12,13,14,15,18,19,10,11,6,8,7,9,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19,20,21)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,25.4,26.1/rA:41S1P4OOOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;s6s8;s7s9;;;s3;s4;s12s14;s13s15;s10s12;s11s13;s14;s15;s18s20;s19s21;s12;s13;s5;s16;s17;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2940522 0.0764970 0.0647070</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= 18915 NPrTT= 95855 LenC2= 14519 LenP2D= 43139.</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= 306 RedAO= T EigKep= 4.41D-04 NBF= 306</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306</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= 283 283 283 283 283 MxSgAt= 41 MxSgA2= 41.</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">-1953.35060698977</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1953.63588704273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.285280052954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.07521738789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.439330345162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.08051189287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005294504983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.08248306133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001971168462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.16419128169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081708220359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.16796775613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003776474436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.16823913237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000271376242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.16833780224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098669873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.16842829852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090496276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.16860893477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000180636247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.16860988926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000954487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.16860000456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009884695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.16861176543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011760871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.16861568496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003919531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.16861574737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.16861574990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.16861575021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.16861575029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1954.16861575024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000055</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">-1954.16861575</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">1.946586450787e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.729819542867e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.262304996135e+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">IVT=      303712 IEndB=      303712 NGot=   939524096 MDV=   939330967</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939330967 LenY=   939236890</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">Fock matrices will be formed incrementally for  20 cycles.</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=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 939523376 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 640000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 9.52D+02 1.18D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 1.12D+03 1.01D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 2.87D+00 1.95D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 2.03D-03 4.50D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">106 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 7.08D-07 1.51D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">29 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 9.27D-11 9.08D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 1.49D-14 1.28D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.68D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 630 with 126 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 272.70 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">380.019 -4.839 277.572 -17.877 -11.725 160.504</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">672.802 -14.957 619.677 -64.704 -56.100 376.330</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">PT5379.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T14:12:29.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="103">-88.10619 -76.55826 -18.85009 -18.84979 -18.83983 -18.80373 -18.80237 -18.80195 -18.80059 -14.21630 -14.21463 -10.01629 -10.01607 -9.98645 -9.98448 -9.98440 -9.97016 -9.96948 -9.95096 -9.94919 -9.94737 -9.94577 -9.94568 -9.94542 -9.91258 -9.91187 -7.70673 -6.52651 -5.73325 -5.71938 -5.71907 -4.74287 -4.74276 -4.74233 -1.11328 -1.11137 -1.03379 -0.99967 -0.98179 -0.95652 -0.95456 -0.83280 -0.83033 -0.76397 -0.74964 -0.74041 -0.73976 -0.72753 -0.67991 -0.67126 -0.66774 -0.64688 -0.63580 -0.59916 -0.58830 -0.58231 -0.56291 -0.53824 -0.51742 -0.50887 -0.49692 -0.49566 -0.47675 -0.47574 -0.47390 -0.47219 -0.45469 -0.44074 -0.44013 -0.43780 -0.43428 -0.42918 -0.42756 -0.41664 -0.40849 -0.40660 -0.40054 -0.39617 -0.39400 -0.38485 -0.38087 -0.37378 -0.36451 -0.35512 -0.35234 -0.34344 -0.34081 -0.32955 -0.32652 -0.32342 -0.29879 -0.27204 -0.27035 -0.26636 -0.26389 -0.26045 -0.25993 -0.25866 -0.25646 -0.24929 -0.24659 -0.23996 -0.23831</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="203">-0.14301 -0.14059 -0.11973 -0.08047 -0.07511 -0.07132 -0.06303 -0.05106 -0.04384 -0.00293 0.03879 0.04776 0.05384 0.06289 0.06701 0.07139 0.08002 0.08702 0.08937 0.09224 0.10300 0.11573 0.12298 0.12488 0.12992 0.13209 0.13812 0.14014 0.14459 0.14826 0.15136 0.15590 0.16113 0.16208 0.17222 0.17397 0.18036 0.18833 0.18925 0.20557 0.21124 0.21863 0.22532 0.22703 0.23025 0.23370 0.23592 0.24391 0.25352 0.25857 0.26634 0.27379 0.27711 0.28979 0.29414 0.29686 0.30484 0.31631 0.32154 0.32413 0.32777 0.33023 0.33219 0.33544 0.33579 0.33857 0.34335 0.34560 0.35556 0.36190 0.36859 0.36977 0.37562 0.37735 0.38215 0.39164 0.39951 0.40303 0.40919 0.42848 0.44880 0.45366 0.46110 0.46782 0.46957 0.48173 0.48633 0.49460 0.50206 0.51094 0.53128 0.54376 0.54725 0.54880 0.55083 0.55731 0.56252 0.57321 0.57524 0.58377 0.59147 0.59271 0.59968 0.61115 0.61764 0.62376 0.64879 0.65285 0.66480 0.67070 0.67449 0.68439 0.69284 0.72111 0.73361 0.73608 0.73945 0.75071 0.76077 0.76786 0.79738 0.81056 0.83567 0.84087 0.84382 0.86248 0.86507 0.87908 0.89287 0.89519 0.89905 0.90421 0.91354 0.92065 0.94798 0.97043 0.98129 0.98274 1.00351 1.02471 1.04049 1.05053 1.06754 1.07625 1.07827 1.08296 1.08341 1.10597 1.11591 1.14891 1.15351 1.17874 1.20684 1.23494 1.27420 1.28724 1.30610 1.32024 1.36559 1.37223 1.41423 1.42009 1.52769 1.56500 1.56732 1.64049 1.74137 1.74320 1.76822 4.54074 4.69682 4.70941 5.09097 5.11077 5.16961 6.23322 7.25502 22.23072 22.23179 22.45711 22.49128 22.49855 22.53942 22.54456 22.61192 22.61425 22.61892 22.62212 22.67339 22.67800 22.73970 22.75016 31.33931 31.34163 41.41084 41.44590 41.45007 41.47541 41.53022 41.55224 41.55399 166.60001 191.44200</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">S P O O O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.136752 0.802623 -0.487133 -0.490366 -0.454512 -0.213738 -0.211361 -0.205200 -0.203227 0.022165 0.022674 0.426249 0.427068 0.409880 0.387325 -0.489929 -0.538598 0.199438 0.204012 -0.368053 -0.307158 -0.338747 -0.338091 -0.769201 -0.766723 -0.474317 0.275067 0.268395 0.267815 0.281459 0.293738 0.290800 0.215508 0.257055 0.258968 0.257390 0.258279 0.216164 0.250659 0.245358 0.255015</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="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">S P O O O O O O O N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.136752 0.802623 -0.487133 -0.490366 -0.454512 -0.213738 -0.211361 -0.205200 -0.203227 0.022165 0.022674 0.426249 0.427068 0.409880 0.387325 -0.214862 -0.270203 0.199438 0.204012 -0.100238 -0.025698 -0.045009 -0.047291 -0.037670 -0.034892 0.276716</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">7.86987885e-02 1.76416324e+00 -3.25794629e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.80019096e+02 -4.83862226e+00 2.77571583e+02 -1.78766229e+01 -1.17250071e+01 1.60504246e+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">-5.2862 0.0013 0.0021 0.0024 2.0912 8.0712 9.1250 10.0753 13.3225</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="117">8.8017 10.0233 13.1684 18.0702 24.3600 35.6825 50.0449 54.3037 80.7394 89.2218 93.4505 117.5437 140.4029 148.2883 176.1949 188.4529 206.7520 216.2128 222.0927 225.3829 232.0995 255.0946 267.1377 275.6848 311.2607 316.1642 320.5808 359.3345 372.1080 378.9954 413.3767 435.6589 442.9501 446.4128 473.5221 505.4868 527.1037 548.6697 561.0769 562.0517 569.5854 586.7400 603.7023 661.9387 662.7776 666.8626 682.9964 698.4590 725.0928 725.6119 744.9135 758.5380 780.8241 786.8317 840.8339 843.2265 871.0746 891.6598 938.0796 942.2698 959.2521 985.5306 985.8320 1014.4945 1015.7507 1040.3947 1041.1257 1058.5557 1059.6618 1115.1460 1134.3054 1137.6350 1142.6496 1159.2590 1164.2931 1199.8773 1204.9379 1225.9076 1231.6898 1269.4404 1278.4511 1350.6262 1353.9966 1382.3735 1382.5083 1405.4823 1405.7258 1418.4402 1422.1771 1427.4602 1452.3654 1453.3393 1459.4161 1464.0130 1466.2805 1468.4384 1472.6918 1474.8019 1573.8762 1581.4124 1605.9485 1614.4455 2993.4246 2999.0150 2999.3440 3085.1067 3085.8220 3100.5654 3100.7975 3102.7239 3143.1792 3156.4939 3167.1286 3169.1409 3175.3265 3190.0553 3193.5835</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">5.7133 10.9875 6.5309 8.1186 4.6800 7.7809 8.5118 3.4602 5.8732 8.8104 7.3222 1.5859 2.1853 6.2126 4.4213 3.7916 4.4968 1.8920 2.6465 1.4201 1.9179 8.4557 6.7845 5.0557 6.8838 7.2074 7.5343 4.5660 5.5985 6.5664 7.7858 6.4916 3.0404 3.6146 9.8171 6.4018 5.0271 6.2537 4.3000 4.3190 5.7393 5.7983 8.3611 4.0789 4.2765 7.8382 9.5949 12.5071 5.0730 5.1427 8.0782 8.5874 9.7854 9.8250 1.3657 1.3949 1.5237 1.4240 3.9834 4.7027 6.6665 1.3288 1.3253 1.5409 1.5730 1.5488 1.5504 4.3905 5.1489 1.2414 1.3063 1.6042 1.7318 1.5831 1.6303 8.2926 10.0163 3.4945 4.2026 1.5219 1.4397 5.9400 6.1616 3.3820 3.3046 1.7432 1.9397 2.2763 2.4432 1.1816 1.0457 1.0468 1.0500 2.4735 2.0631 1.0523 1.2681 1.3931 6.8663 7.6380 6.8956 7.2343 1.0298 1.0365 1.0365 1.0960 1.0960 1.1015 1.1015 1.1052 1.1042 1.0919 1.0923 1.0901 1.0887 1.0960 1.0973</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0003 0.0007 0.0007 0.0016 0.0016 0.0058 0.0126 0.0060 0.0226 0.0413 0.0377 0.0129 0.0254 0.0805 0.0809 0.0793 0.1133 0.0521 0.0769 0.0425 0.0609 0.3242 0.2853 0.2264 0.3929 0.4245 0.4562 0.3474 0.4567 0.5557 0.7839 0.7259 0.3515 0.4244 1.2969 0.9638 0.8229 1.1092 0.7976 0.8039 1.0971 1.1761 1.7954 1.0530 1.1068 2.0537 2.6371 3.5949 1.5715 1.5953 2.6411 2.9111 3.5151 3.5838 0.5689 0.5844 0.6812 0.6671 2.0653 2.4600 3.6142 0.7604 0.7589 0.9344 0.9562 0.9877 0.9901 2.8986 3.4064 0.9095 0.9903 1.2233 1.3322 1.2535 1.3021 7.0342 8.5681 3.0943 3.7564 1.4450 1.3864 6.3842 6.6555 3.8078 3.7214 2.0289 2.2583 2.6984 2.9115 1.4185 1.2996 1.3027 1.3176 3.1236 2.6134 1.3369 1.6204 1.7852 10.0211 11.2543 10.4781 11.1095 5.4368 5.4927 5.4940 6.1460 6.1489 6.2391 6.2401 6.2687 6.4271 6.4099 6.4551 6.4504 6.4677 6.5712 6.5940</array>
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               <property>
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                        y3="-1.974783"
                        z3="0.228161"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.550199"
                        y3="-1.901298"
                        z3="-0.64936"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.766786"
                        y3="-0.706402"
                        z3="-0.648701"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.62741"
                        y3="-3.35373"
                        z3="-0.542293"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-7.110003"
                        y3="1.072962"
                        z3="-0.314113"/>
                  <atom elementType="O"
                        id="a7"
                        x3="6.992717"
                        y3="0.03707"
                        z3="0.382731"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-5.899278"
                        y3="2.698453"
                        z3="0.715338"/>
                  <atom elementType="O"
                        id="a9"
                        x3="6.483479"
                        y3="2.211239"
                        z3="-0.042225"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-5.993933"
                        y3="1.543563"
                        z3="0.141465"/>
                  <atom elementType="N"
                        id="a11"
                        x3="6.1459"
                        y3="0.970567"
                        z3="0.091161"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.501541"
                        y3="1.127314"
                        z3="0.484546"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.711246"
                        y3="1.54734"
                        z3="-0.40646"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.601902"
                        y3="-0.997208"
                        z3="-0.387327"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.112049"
                        y3="-0.330662"
                        z3="-0.412718"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.419086"
                        y3="0.236767"
                        z3="0.270192"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.395507"
                        y3="1.042211"
                        z3="-0.55165"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.776213"
                        y3="0.71108"
                        z3="-0.009574"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.724713"
                        y3="0.586508"
                        z3="-0.097452"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.870783"
                        y3="-1.393628"
                        z3="-0.866703"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.126919"
                        y3="-1.269384"
                        z3="-0.119193"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.954307"
                        y3="-0.527662"
                        z3="-0.676767"/>
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                        id="a23"
                        x3="4.435512"
                        y3="-0.793565"
                        z3="0.042434"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.219699"
                        y3="2.428405"
                        z3="1.208845"/>
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                        id="a25"
                        x3="3.928455"
                        y3="3.037178"
                        z3="-0.578804"/>
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                        id="a26"
                        x3="0.200206"
                        y3="-4.700548"
                        z3="-0.075826"/>
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                        id="a27"
                        x3="-1.424948"
                        y3="0.525155"
                        z3="0.625198"/>
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                        id="a28"
                        x3="1.572763"
                        y3="1.724423"
                        z3="-0.784525"/>
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                        id="a29"
                        x3="-3.98331"
                        y3="-2.354114"
                        z3="-1.375502"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.901109"
                        y3="-2.336817"
                        z3="-0.046847"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.954524"
                        y3="-0.788052"
                        z3="-1.030753"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.258919"
                        y3="-1.474622"
                        z3="0.270259"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.154877"
                        y3="2.481354"
                        z3="1.490952"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.47277"
                        y3="3.303074"
                        z3="0.585674"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.836046"
                        y3="2.526605"
                        z3="2.118651"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.365838"
                        y3="3.49215"
                        z3="0.326215"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.64441"
                        y3="3.250268"
                        z3="-1.390897"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.970679"
                        y3="3.534817"
                        z3="-0.804827"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.830618"
                        y3="-4.901865"
                        z3="-0.411559"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.275344"
                        y3="-4.774098"
                        z3="1.024107"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.905382"
                        y3="-5.39202"
                        z3="-0.558266"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">383.2084609999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H15N2O7PS/c1-10-8-12(4-6-14(10)16(18)19)23-25(26,22-3)24-13-5-7-15(17(20)21)11(2)9-13/h4-9H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,26,20,21,22,23,16,17,12,13,14,15,18,19,10,11,6,8,7,9,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19,20,21)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,25.4,26.1/rA:41S1P4OOOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;;s6s8;s7s9;;;s3;s4;s12s14;s13s15;s10s12;s11s13;s14;s15;s18s20;s19s21;s12;s13;s5;s16;s17;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
