<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000064340</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-May-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="3.1485" y3="0.1865" z3="0.7109"/>
                  <atom elementType="S" id="a2" x3="5.1249" y3="0.2377" z3="0.0150"/>
                  <atom elementType="O" id="a3" x3="5.9620" y3="0.9333" z3="1.2284"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.5755"
                        y3="-1.1353"
                        z3="-0.1085"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.1591"
                        y3="1.1361"
                        z3="-1.1230"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.0639"
                        y3="0.3096"
                        z3="-0.6390"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.4262"
                        y3="-1.8602"
                        z3="0.3336"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.3575"
                        y3="0.2272"
                        z3="-0.2980"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.0117"
                        y3="0.0005"
                        z3="1.5859"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.5610"
                        y3="1.4386"
                        z3="-0.4147"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.4849"
                        y3="-1.0731"
                        z3="-0.6485"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.5176"
                        y3="0.0788"
                        z3="1.2251"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.0647"
                        y3="1.5108"
                        z3="-0.7669"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.9887"
                        y3="-0.9886"
                        z3="-0.9986"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.7146"
                        y3="1.2842"
                        z3="1.1092"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.6397"
                        y3="-1.2125"
                        z3="0.8765"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.1856"
                        y3="0.2166"
                        z3="-1.1116"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.7974"
                        y3="-0.6997"
                        z3="-0.3083"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.2685"
                        y3="-0.5906"
                        z3="-0.6675"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.1284"
                        y3="-0.1002"
                        z3="2.6708"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.0648"
                        y3="2.3529"
                        z3="-0.7474"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.9369"
                        y3="-1.9363"
                        z3="-1.1499"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.0836"
                        y3="0.9646"
                        z3="1.7120"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.0261"
                        y3="-0.7553"
                        z3="1.7188"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.9396"
                        y3="1.6430"
                        z3="-1.8495"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.6102"
                        y3="2.3916"
                        z3="-0.2950"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.5611"
                        y3="-1.9705"
                        z3="-0.8135"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.8881"
                        y3="-0.8594"
                        z3="-2.0863"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.7780"
                        y3="1.2490"
                        z3="1.3758"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.2876"
                        y3="2.1568"
                        z3="1.6186"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.1567"
                        y3="-2.1362"
                        z3="1.2180"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.7017"
                        y3="-1.2914"
                        z3="1.1393"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.2571"
                        y3="0.1628"
                        z3="-0.8826"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.0978"
                        y3="0.3211"
                        z3="-2.2000"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.6838"
                        y3="-1.5840"
                        z3="-0.8621"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.3853"
                        y3="0.0185"
                        z3="-1.5693"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.4965"
                        y3="-2.1185"
                        z3="0.6471"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.1316"
                        y3="-2.5631"
                        z3="0.5355"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.6593"
                        y3="1.8354"
                        z3="1.4869"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
               </bondArray>
               <formula concise="C 12 H 20 N 2 O 3 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.2699999999998</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/C12H20N2O3S2/c13-11(7-18-19(15,16)17)14-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10,15H,1-7,13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,12,13,14,19,9,10,11,18,8,7,6,3,4,5,1,2/E:(1,2,3)(4,5,6)(8,9,10)(16,17)/CRV:11.3,14.2,16.1,17.1/rA:39SSOO1O1N2NCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6;;;;s8s9;s8s10;s8s11;s9s10;s9s11;s10s11;s6s7;s1s18;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11279.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=000064340.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">000064340</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">32 32 16 16 16 14 14 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 0 2 2 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 2 2 3 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">2 19 3 4 5 39 8 18 18 37 38 12 13 14 12 15 16 20 13 15 17 21 14 16 17 22 23 24 25 26 27 28 29 30 31 32 33 34 19 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">2.096 1.8106 1.63 1.4503 1.4503 0.986 1.4641 1.2908 1.3772 1.0082 1.0161 1.5387 1.5387 1.5386 1.539 1.5392 1.5392 1.0958 1.5389 1.5394 1.5392 1.0956 1.5389 1.5392 1.5391 1.0958 1.1 1.0868 1.0978 1.0978 1.0868 1.1 1.0969 1.0969 1.0969 1.0969 1.097 1.0969 1.5182 1.0942 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="81">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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">2 1 1 1 3 3 4 2 8 18 18 37 6 6 6 12 12 13 12 12 12 15 15 16 13 13 13 15 15 17 14 14 14 16 16 17 8 8 8 9 9 23 8 8 8 10 10 25 8 8 8 11 11 27 9 9 9 10 10 29 9 9 9 11 11 31 10 10 10 11 11 33 6 6 7 1 1 1 18 18 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 2 2 2 2 2 2 3 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">19 3 4 5 4 5 5 39 18 37 38 38 12 13 14 13 14 14 15 16 20 16 20 20 15 17 21 17 21 21 16 17 22 17 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 11 33 34 33 34 34 7 19 19 18 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">102.4755 104.3311 107.3444 107.3312 107.9284 107.918 120.8168 115.3361 116.6173 127.4115 119.2377 113.3508 109.6947 109.1649 109.6758 109.5292 109.3802 109.3822 109.1651 109.1563 109.8869 109.1595 109.5501 109.9039 109.165 109.1592 109.7822 109.1533 109.7806 109.7817 109.1569 109.1575 109.888 109.1614 109.9085 109.5494 109.7539 108.6285 118.4674 108.676 107.0682 103.7997 109.7553 110.4018 110.368 110.008 109.9883 106.2676 109.794 118.3549 108.6587 107.1069 108.6827 103.8008 110.1617 109.9186 109.9898 109.9112 109.9432 106.8607 110.1359 109.9077 109.9564 109.9047 109.9547 106.9282 110.1391 109.9245 109.9463 109.9241 109.9954 106.8566 128.6944 115.7101 115.5944 108.7635 109.913 109.6667 110.158 109.7753 108.5554</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="132">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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="132">19 19 19 2 2 2 1 4 5 18 18 18 8 8 37 37 38 38 6 6 6 13 13 13 14 14 14 6 6 6 12 12 12 14 14 14 6 6 6 12 12 12 13 13 13 15 15 15 16 16 16 20 20 20 12 12 12 16 16 16 20 20 20 12 12 12 15 15 15 20 20 20 15 15 15 17 17 17 21 21 21 13 13 13 17 17 17 21 21 21 13 13 13 15 15 15 21 21 21 16 16 16 17 17 17 22 22 22 14 14 14 17 17 17 22 22 22 14 14 14 16 16 16 22 22 22 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="132">1 1 1 1 1 1 2 2 2 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">2 2 2 19 19 19 3 3 3 8 8 8 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">3 4 5 18 35 36 39 39 39 12 13 14 7 19 6 19 6 19 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 8 23 24 8 23 24 8 23 24 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 8 25 26 8 25 26 8 25 26 9 29 30 9 29 30 9 29 30 11 33 34 11 33 34 11 33 34 8 27 28 8 27 28 8 27 28 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 1 35 36 1 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="132">179.9973 -65.632 65.644 179.9983 59.3238 -59.944 -58.3039 -172.2608 55.6336 59.9977 -179.9828 -60.1546 -0.1978 -179.8074 0.6544 -179.7356 -179.2286 0.3814 179.664 60.9719 -57.0049 59.867 -58.8252 -176.802 -60.0038 -178.6959 63.3273 -179.9915 58.5785 -58.608 -59.8702 178.6998 61.5133 59.9992 -61.4307 -178.6172 -179.6729 56.9955 -60.9313 59.9834 -63.3481 178.725 -59.9776 176.6909 58.764 -59.5562 59.1066 170.6478 59.6897 178.3525 -70.1064 -179.7187 -61.0559 50.4852 59.7125 -179.0272 -61.634 -59.5314 61.7289 179.1222 -179.9181 -58.6578 58.7354 -59.6982 61.5303 178.9794 59.5511 -179.2204 -61.7712 179.7205 -59.0509 58.3982 59.556 -178.778 -62.0553 -59.684 61.982 178.7047 179.937 -58.3969 58.3258 -59.7148 179.0205 61.6594 59.5288 -61.7359 -179.0969 179.9031 58.6384 -58.7227 59.6965 -179.038 -61.6722 -59.5508 61.7148 179.0806 -179.9243 -58.6587 58.7071 -59.6239 70.0851 -178.3506 59.6201 -170.6709 -59.1067 179.7777 -50.5133 61.051 59.6541 -61.5762 -179.0225 -59.5875 179.1822 61.7359 -179.7601 59.0096 -58.4367 -59.6506 179.0836 61.6887 59.5906 -61.6752 -179.0701 179.9838 58.718 -58.6769 89.7376 -149.7389 -30.2527 -89.9245 30.5989 150.0852</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="132">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">234</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13203 NPrTT= 64718 LenC2= 11176 LenP2D= 35314.</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= 246 RedAO= T EigKep= 1.04D-03 NBF= 246</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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 31 out of a maximum of 234</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="111">0.00021 0.00276 0.00375 0.00935 0.00945 0.00956 0.01077 0.01091 0.01100 0.01265 0.01302 0.01774 0.02275 0.02676 0.02728 0.02838 0.03643 0.03912 0.04100 0.04133 0.04406 0.04592 0.04620 0.04650 0.04656 0.04692 0.04706 0.04778 0.04866 0.05115 0.05146 0.05453 0.05639 0.05785 0.06099 0.06206 0.06596 0.07180 0.07192 0.07384 0.07633 0.07719 0.07735 0.07774 0.07781 0.07843 0.08019 0.08077 0.08639 0.08716 0.08802 0.08951 0.09202 0.09699 0.10958 0.11463 0.12317 0.13635 0.14786 0.15086 0.15188 0.15714 0.15951 0.16160 0.17575 0.19049 0.21405 0.23749 0.24415 0.24552 0.25191 0.25335 0.25588 0.25643 0.25694 0.25896 0.26186 0.26504 0.27167 0.28313 0.28668 0.28963 0.29225 0.29738 0.32174 0.33691 0.33714 0.33935 0.33956 0.34017 0.34025 0.34031 0.34031 0.34043 0.34084 0.34154 0.34164 0.34242 0.34354 0.34627 0.35294 0.35453 0.37723 0.44793 0.45441 0.48082 0.49694 0.50190 0.58689 0.77869 0.90783</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.13454867D-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">0.00068388 0.00000134 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000131 0.00000010 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="254">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 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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="254">4.86351 3.51073 3.52036 3.04053 3.09222 1.89542 2.79921 2.45866 2.61331 1.92035 1.93490 2.94879 2.94207 2.95942 2.93807 2.93329 2.93557 2.09363 2.92815 2.93373 2.93421 2.09270 2.93741 2.93418 2.93279 2.09414 2.09294 2.09428 2.09139 2.09176 2.09616 2.09171 2.09418 2.09444 2.09645 2.09368 2.09420 2.09404 2.91068 2.11099 2.08081 1.64041 1.86852 1.98439 1.81282 1.82653 1.85675 2.10096 1.85643 2.24714 2.12879 2.06894 2.08545 1.97169 1.86041 1.94003 1.89072 1.91179 1.88603 1.91357 1.91077 1.90111 1.91070 1.91465 1.91298 1.90967 1.90810 1.90623 1.91097 1.91502 1.91379 1.91052 1.91462 1.89695 1.91223 1.91448 1.91495 1.91926 1.90083 1.94078 1.92613 1.91001 1.86628 1.93610 1.89344 1.89419 1.93669 1.93480 1.86650 1.91721 1.93435 1.90153 1.91088 1.93255 1.86688 1.90825 1.91945 1.92076 1.92277 1.92126 1.87118 1.91283 1.92266 1.91851 1.92304 1.91865 1.86777 1.90734 1.92276 1.92215 1.91836 1.92160 1.87148 2.27690 1.99078 2.01468 2.01880 1.85561 1.92303 1.88113 1.90313 1.87626 2.03042 -2.24451 0.07020 2.03650 -0.05069 -2.07872 -1.62388 2.54778 0.30612 0.98276 3.05732 -1.17459 0.10694 -3.08115 0.03990 -3.05468 -3.09869 0.08992 3.08905 0.97642 -1.07577 1.03215 -1.08048 -3.13266 -1.02129 -3.13392 1.09708 3.12444 0.99296 -1.02912 -1.03207 3.11964 1.09755 1.03778 -1.09370 -3.11578 -3.07027 1.09904 -0.95055 1.02175 -1.09212 3.14148 -1.03462 3.13469 1.08510 -1.05646 1.04092 3.09005 1.03991 3.13728 -1.09676 3.13146 -1.05435 0.99479 1.04937 -3.12050 -1.06289 -1.04704 1.06627 3.12388 3.13636 -1.03352 1.02409 -1.05575 1.06287 3.11689 1.04237 -3.12219 -1.06817 -3.14001 -1.02138 1.03264 1.04293 -3.13418 -1.06282 -1.04974 1.05633 3.12769 3.13942 -1.03770 1.03367 -1.03656 3.13534 1.07540 1.05435 -1.05694 -3.11688 -3.12766 1.04424 -1.01570 1.03848 -3.13534 -1.07450 -1.05338 1.05598 3.11682 3.12787 -1.04596 1.01488 -1.04051 1.08742 -3.14154 1.05823 -3.09702 -1.04280 -3.13123 -1.00330 1.05093 1.05730 -1.06109 -3.11543 -1.04290 3.12190 1.06756 3.13722 1.01884 -1.03551 -1.05103 3.12012 1.06229 1.04667 -1.06537 -3.12320 -3.13374 1.03741 -1.02042 2.73562 -1.47439 0.55734 -0.44514 1.62803 -2.62342</array>
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                     </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">0.000058 0.000008 0.005735 0.000683</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">-7.162700e-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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 2 2 3 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">2 19 3 4 5 39 8 18 18 37 38 12 13 14 12 15 16 20 13 15 17 21 14 16 17 22 23 24 25 26 27 28 29 30 31 32 33 34 19 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">2.5737 1.8578 1.8629 1.609 1.6363 1.003 1.4813 1.3011 1.3829 1.0162 1.0239 1.5604 1.5569 1.5661 1.5548 1.5522 1.5534 1.1079 1.5495 1.5525 1.5527 1.1074 1.5544 1.5527 1.552 1.1082 1.1075 1.1082 1.1067 1.1069 1.1092 1.1069 1.1082 1.1083 1.1094 1.1079 1.1082 1.1081 1.5403 1.1171 1.1011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">2 1 1 1 3 3 4 2 8 18 18 37 6 6 6 12 12 13 12 12 12 15 15 16 13 13 13 15 15 17 14 14 14 16 16 17 8 8 8 9 9 23 8 8 8 10 10 25 8 8 8 11 11 27 9 9 9 10 10 29 9 9 9 11 11 31 10 10 10 11 11 33 6 6 7 1 1 1 18 18 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 2 2 2 2 2 2 3 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">19 3 4 5 4 5 5 39 18 37 38 38 12 13 14 13 14 14 15 16 20 16 20 20 15 17 21 17 21 21 16 17 22 17 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 11 33 34 33 34 34 7 19 19 18 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">93.9887 107.0583 113.6971 103.867 104.6524 106.3841 120.3763 106.3657 128.7517 121.9708 118.5415 119.4874 112.9695 106.5939 111.1556 108.33 109.5376 108.0614 109.6396 109.4792 108.9254 109.4751 109.7013 109.6057 109.4158 109.3259 109.2192 109.4905 109.7228 109.6519 109.4648 109.6998 108.687 109.5626 109.6918 109.7186 109.9656 108.9094 111.1984 110.3589 109.4354 106.9298 110.9301 108.4861 108.5292 110.9641 110.8556 106.9427 109.8483 110.8303 108.9498 109.4855 110.7271 106.9644 109.3345 109.9761 110.0512 110.1667 110.0803 107.2107 109.5971 110.1601 109.9226 110.1822 109.9308 107.0155 109.2826 110.166 110.1311 109.9141 110.0995 107.2278 130.4566 114.0632 115.4325 115.669 106.3187 110.1816 107.781 109.0415 107.5015</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="131">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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="131">19 19 19 2 2 2 1 4 5 18 18 18 8 8 37 37 38 38 6 6 6 13 13 13 14 14 14 6 6 6 12 12 12 14 14 14 6 6 6 12 12 12 13 13 13 15 15 15 16 16 16 20 20 20 12 12 12 16 16 16 20 20 20 12 12 12 15 15 15 20 20 20 15 15 15 17 17 17 21 21 21 13 13 13 17 17 17 21 21 21 13 13 13 15 15 15 21 21 21 16 16 16 17 17 17 22 22 22 14 14 14 17 17 17 22 22 22 14 14 14 16 16 16 22 22 22 6 6 6 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="131">1 1 1 1 1 1 2 2 2 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="131">2 2 2 19 19 19 3 3 3 8 8 8 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="131">3 4 5 18 35 36 39 39 39 12 13 14 7 19 6 19 6 19 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 8 23 24 8 23 24 8 23 24 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 8 25 26 8 25 26 8 25 26 9 29 30 9 29 30 9 29 30 11 33 34 11 33 34 11 33 34 8 27 28 8 27 28 8 27 28 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 1 35 36 1 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="131">116.3347 -128.601 4.0219 116.683 -2.9042 -119.1016 -93.0416 145.9773 17.5391 56.3082 175.1715 -67.2988 6.1275 -176.5367 2.2861 -175.0202 -177.5417 5.152 176.9895 55.9445 -61.6371 59.1381 -61.9069 -179.4884 -58.5155 -179.5605 62.8579 179.0172 56.8923 -58.9644 -59.1332 178.742 62.8852 59.4607 -62.6642 -178.5209 -175.9135 62.9702 -54.4625 58.5422 -62.5741 179.9933 -59.2793 179.6044 62.1717 -60.5308 59.6401 177.0469 59.5823 179.7531 -62.84 179.4194 -60.4098 56.9971 60.1247 -178.7916 -60.8992 -59.9908 61.0928 178.9852 179.7001 -59.2163 58.6761 -60.4901 60.898 178.5848 59.7235 -178.8884 -61.2016 -179.9091 -58.521 59.1658 59.7554 -179.5756 -60.8953 -60.1456 60.5234 179.2037 179.8754 -59.4555 59.2247 -59.3904 179.6418 61.6159 60.4096 -60.5583 -178.5841 -179.2016 59.8306 -58.1953 59.5007 -179.6417 -61.5643 -60.3545 60.5031 178.5806 179.2135 -59.9289 58.1486 -59.6166 62.3048 180.0031 60.6322 -177.4464 -59.7481 -179.406 -57.4847 60.2137 60.5788 -60.7959 -178.501 -59.7537 178.8716 61.1665 179.7497 58.375 -59.3301 -60.2197 178.7694 60.8645 59.9696 -61.0413 -178.9463 -179.5502 59.439 -58.466 156.7396 -84.4762 31.9334 -25.5048 93.2794</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="131">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.1485" y3="0.1865" z3="0.7109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="5.1249" y3="0.2377" z3="0.0150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="5.9620" y3="0.9333" z3="1.2284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.5755"
                                 y3="-1.1353"
                                 z3="-0.1085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.1591"
                                 y3="1.1361"
                                 z3="-1.1230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.0639"
                                 y3="0.3096"
                                 z3="-0.6390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.4262"
                                 y3="-1.8602"
                                 z3="0.3336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.3575"
                                 y3="0.2272"
                                 z3="-0.2980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.0117"
                                 y3="0.0005"
                                 z3="1.5859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.5610"
                                 y3="1.4386"
                                 z3="-0.4147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.4849"
                                 y3="-1.0731"
                                 z3="-0.6485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.5176"
                                 y3="0.0788"
                                 z3="1.2251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.0647"
                                 y3="1.5108"
                                 z3="-0.7669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.9887"
                                 y3="-0.9886"
                                 z3="-0.9986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.7146"
                                 y3="1.2842"
                                 z3="1.1092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.6397"
                                 y3="-1.2125"
                                 z3="0.8765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.1856"
                                 y3="0.2166"
                                 z3="-1.1116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.7974"
                                 y3="-0.6997"
                                 z3="-0.3083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.2685"
                                 y3="-0.5906"
                                 z3="-0.6675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.1284"
                                 y3="-0.1002"
                                 z3="2.6708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.0648"
                                 y3="2.3529"
                                 z3="-0.7474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.9369"
                                 y3="-1.9363"
                                 z3="-1.1499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.0836"
                                 y3="0.9646"
                                 z3="1.7120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.0261"
                                 y3="-0.7553"
                                 z3="1.7188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.9396"
                                 y3="1.6430"
                                 z3="-1.8495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.6102"
                                 y3="2.3916"
                                 z3="-0.2950">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.5611"
                                 y3="-1.9705"
                                 z3="-0.8135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.8881"
                                 y3="-0.8594"
                                 z3="-2.0863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.7780"
                                 y3="1.2490"
                                 z3="1.3758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.2876"
                                 y3="2.1568"
                                 z3="1.6186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.1567"
                                 y3="-2.1362"
                                 z3="1.2180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.7017"
                                 y3="-1.2914"
                                 z3="1.1393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.2571"
                                 y3="0.1628"
                                 z3="-0.8826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.0978"
                                 y3="0.3211"
                                 z3="-2.2000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.6838"
                                 y3="-1.5840"
                                 z3="-0.8621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.3853"
                                 y3="0.0185"
                                 z3="-1.5693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.4965"
                                 y3="-2.1185"
                                 z3="0.6471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.1316"
                                 y3="-2.5631"
                                 z3="0.5355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.6593"
                                 y3="1.8354"
                                 z3="1.4869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 20 N 2 O 3 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.2699999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H20N2O3S2/c13-11(7-18-19(15,16)17)14-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10,15H,1-7,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,12,13,14,19,9,10,11,18,8,7,6,3,4,5,1,2/E:(1,2,3)(4,5,6)(8,9,10)(16,17)/CRV:11.3,14.2,16.1,17.1/rA:39SSOO1O1N2NCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6;;;;s8s9;s8s10;s8s11;s9s10;s9s11;s10s11;s6s7;s1s18;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.095962 0.000000 2.956569 1.630011 0.000000 2.882516 1.450318 2.493149 0.000000 2.882263 1.450288 2.492962 2.522272 0.000000 3.369294 5.103588 6.218020 5.722491 5.184440 0.000000 3.426697 5.155625 6.264933 5.218833 5.787905 2.405253 0.000000 4.617745 6.489961 7.510230 7.068154 6.631199 1.464052 2.817400 0.000000 6.224812 8.290250 9.029131 8.826156 8.682724 3.808548 4.104828 2.517310 0.000000 6.917523 8.779047 9.676912 9.497071 8.754047 3.803269 5.228747 2.517245 2.524334 0.000000 6.887420 8.734248 9.838309 9.076691 8.934453 3.808665 4.108619 2.517829 2.523703 2.523706 0.000000 4.695582 6.753695 7.528253 7.318784 7.156101 2.455459 2.886668 1.538664 1.539039 2.951861 2.950851 0.000000 5.578093 7.343194 8.291118 8.112213 7.242271 2.447484 4.333512 1.538710 2.951861 1.538886 2.950852 2.513564 0.000000 5.540223 7.289342 8.477432 7.617803 7.457940 2.455158 2.892436 1.538643 2.950337 2.950316 1.538936 2.511199 2.511267 0.000000 6.961733 8.968233 9.683694 9.676917 9.151350 4.275875 5.256903 2.941663 1.539220 1.539384 2.949430 2.508631 2.508639 3.547840 0.000000 6.932841 8.925440 9.844843 9.268015 9.323776 4.281376 4.152806 2.942894 1.539156 2.949868 1.539162 2.508443 3.549331 2.508372 2.508639 0.000000 7.557211 9.378437 10.438537 9.905196 9.389836 4.276710 5.260266 2.942823 2.949788 1.539181 1.539080 3.549279 2.508384 2.508315 2.508698 2.508560 0.000000 2.711419 4.439651 5.630384 4.802073 4.801908 1.290764 1.377166 2.345814 4.311324 4.855852 4.311990 2.883852 3.645304 2.884845 5.128675 4.621101 5.129833 0.000000 1.810600 3.051378 4.422516 3.397856 3.397726 2.381477 2.451154 3.735399 5.771284 6.177753 5.773628 4.285392 4.816885 4.288564 6.516826 6.138202 6.519525 1.518243 0.000000 6.582012 8.676659 9.261966 9.195315 9.198044 4.616654 4.603834 3.472326 1.095795 3.474962 3.477266 2.171812 3.942659 3.943687 2.167669 2.172131 3.940125 4.964508 6.364846 0.000000 7.671481 9.460756 10.317740 10.271860 9.311391 4.607927 6.252028 3.471316 3.476650 1.095650 3.476139 3.943414 2.170233 3.941943 2.170650 3.940792 2.170487 5.757792 6.984359 4.310294 0.000000 7.627041 9.391458 10.577293 9.602701 9.600916 4.616437 4.609035 3.472718 3.477325 3.474445 1.095819 3.943890 3.941360 2.171753 3.940123 2.172213 2.167556 4.964984 6.367936 4.315401 4.309942 0.000000 4.417953 6.477165 7.062247 7.215775 6.858421 2.696847 3.486973 2.158444 2.159389 3.299248 3.935787 1.100031 2.721367 3.461437 2.718027 3.459981 4.260824 3.223301 4.395138 2.496859 4.106529 4.974637 0.000000 4.396605 6.459395 7.205928 6.860361 7.064695 2.807371 2.291017 2.267733 2.128733 3.973756 3.427945 1.086754 3.520313 2.892281 3.429170 2.783776 4.351804 2.727156 4.071356 2.398984 4.997674 4.254052 1.720874 0.000000 5.879269 7.440322 8.509549 8.199193 7.153761 2.693934 4.757662 2.179560 3.955904 2.174711 3.347768 3.475338 1.097793 2.766182 3.468900 4.298290 2.761092 3.918509 4.908584 4.988497 2.497010 4.158129 3.725217 4.395349 0.000000 5.340368 7.077920 7.860382 8.006753 6.934356 2.693635 4.756035 2.179104 3.349529 2.174433 3.955200 2.769174 1.097756 3.473337 2.761632 4.298932 3.468450 3.918271 4.906790 4.160525 2.496242 4.987495 2.518270 3.781474 1.756524 0.000000 5.399702 7.089792 8.318560 7.219809 7.409983 2.805340 2.297252 2.266512 3.427273 3.972481 2.129215 2.890919 3.517845 1.086845 4.350564 2.784105 3.429325 2.726295 4.073239 4.253798 4.996466 2.399742 3.901406 2.859280 3.778087 4.393082 0.000000 5.855388 7.402787 8.707760 7.726133 7.387354 2.696580 3.494782 2.158762 3.935347 3.297521 2.159330 3.461627 2.718428 1.099956 4.259383 3.459908 2.717779 3.224701 4.400292 4.974407 4.104820 2.496826 4.289671 3.902905 2.514107 3.722229 1.720899 0.000000 8.024986 10.046986 10.745650 10.727674 10.247083 5.327841 6.151179 3.942778 2.173180 2.173230 3.340965 3.467317 3.467232 4.292415 1.096875 2.757537 2.757525 6.141556 7.563886 2.493701 2.497044 4.151234 3.720552 4.267508 4.314431 3.759264 5.050412 4.978254 0.000000 6.791862 8.776368 9.338325 9.611209 8.938956 4.443136 5.619593 3.334966 2.174125 2.173676 3.951066 2.757866 2.757428 4.293066 1.096927 3.467978 3.467675 5.344133 6.606414 2.495299 2.498089 4.983939 2.507525 3.688462 3.756170 2.555517 5.092202 4.978187 1.761915 0.000000 6.738519 8.698707 9.621467 8.888910 9.238006 4.450017 3.700745 3.334822 2.172985 3.950742 2.172952 2.755526 4.293355 2.755817 3.467308 1.096874 3.467180 4.475269 5.947839 2.501345 4.983920 2.501124 3.762544 2.587884 5.017294 5.018147 2.588511 3.762707 3.756740 4.313637 0.000000 7.999585 10.008210 10.893655 10.353850 10.404140 5.332588 5.221881 3.944065 2.173605 3.342007 2.173588 3.467463 4.294146 3.467373 2.758439 1.096874 2.758074 5.717146 7.234593 2.497944 4.152855 2.498250 4.302112 3.759423 5.017253 5.017876 3.760050 4.302030 2.552525 3.757591 1.762642 0.000000 8.555344 10.420999 11.441949 10.937528 10.464336 5.328596 6.153988 3.943702 3.340906 2.173327 2.173234 4.293404 3.467262 3.467220 2.757555 2.757148 1.097018 6.142532 7.566276 4.150564 2.497278 2.494113 4.979250 5.050896 3.759215 4.314244 4.268039 3.720746 2.551419 3.756457 3.756275 2.551714 0.000000 7.810270 9.485324 10.645576 10.003410 9.354911 4.444840 5.625280 3.337014 3.951637 2.173536 2.174073 4.295050 2.757292 2.758075 3.467738 3.467944 1.096925 5.346358 6.611318 4.984167 2.497868 2.494885 4.980285 5.094210 2.555014 3.755549 3.688992 2.507844 3.756330 4.313690 4.313550 3.757097 1.761981 0.000000 2.413492 3.169679 4.631801 3.021783 3.687021 3.240273 2.569580 4.464388 6.398599 6.952252 6.193505 4.977255 5.668783 4.712260 7.283688 6.568668 7.105847 2.155733 1.094160 6.961660 7.813830 6.636310 5.226342 4.594687 5.724012 5.879238 4.262736 4.788108 8.289303 7.470279 6.224402 7.657469 8.130782 7.170041 0.000000 2.410396 3.172296 4.632145 3.693585 3.023604 2.517756 3.314908 3.958322 6.251657 6.221597 6.041416 4.800514 4.761649 4.524580 6.781234 6.618000 6.589800 2.151130 1.094481 6.956538 6.908598 6.630788 4.867782 4.800835 4.628420 4.818658 4.483462 4.393170 7.842233 6.849586 6.567004 7.699216 7.674546 6.520731 1.776862 0.000000 4.313133 6.127917 7.166841 6.197322 6.761027 2.804242 1.008155 2.671487 3.420196 4.813683 3.420815 2.490955 4.198865 2.492321 4.706174 3.279202 4.706929 2.144752 3.421677 3.885331 5.888193 3.885712 3.314243 1.813100 4.739666 4.740135 1.813458 3.315623 5.495662 5.197330 2.720828 4.313938 5.496146 5.198749 3.560573 4.217104 0.000000 3.414521 4.905288 6.003140 4.711857 5.714496 3.282048 1.016081 3.830942 4.984207 6.239950 4.993398 3.804398 5.339405 3.816908 6.214218 4.970483 6.221920 2.072667 2.574977 5.364045 7.267425 5.378024 4.328502 3.053524 5.728156 5.723308 3.069464 4.346840 7.082484 6.555905 4.363206 6.000765 7.089219 6.568729 2.306783 3.559017 1.691400 0.000000 3.102445 2.237123 0.986019 3.373038 2.747872 6.177056 6.509447 7.416715 8.863572 9.422710 9.830346 7.393381 8.052649 8.523180 9.397685 9.804779 10.309936 5.769536 4.693020 9.075893 9.990897 10.642626 6.802622 7.173568 8.301317 7.505342 8.480029 8.774563 10.454350 8.953640 9.673043 10.828113 11.295128 10.539798 5.105262 4.833276 7.364269 6.383732 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9764262 0.1224773 0.1207983</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-14.02652 -13.97434 -9.98595 -9.95130 -9.93120 -9.89712 -9.89709 -9.89187 -9.88864 -9.88706 -9.88677 -9.88216 -9.88214 -9.87883 -7.96530 -7.72492 -5.98412 -5.98317 -5.98082 -5.74947 -5.74268 -5.73204 -1.13443 -1.00399 -0.99395 -0.89824 -0.82050 -0.79056 -0.77866 -0.70601 -0.70327 -0.70018 -0.67268 -0.62874 -0.60810 -0.60531 -0.56206 -0.54161 -0.53041 -0.52761 -0.52432 -0.49237 -0.47887 -0.47416 -0.44948 -0.44160 -0.41303 -0.40789 -0.40629 -0.40055 -0.39865 -0.39000 -0.38400 -0.37700 -0.36911 -0.36274 -0.35342 -0.34702 -0.34538 -0.33300 -0.32371 -0.31730 -0.29962 -0.29886 -0.29704 -0.28716 -0.28396 -0.27827 -0.27561 -0.27345 -0.26016 -0.24720 -0.24526 -0.23360 -0.20613 -0.20012</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="165">-0.10379 -0.05029 -0.02623 0.01012 0.03384 0.03733 0.05234 0.06411 0.07794 0.09390 0.09702 0.10058 0.11074 0.12033 0.12187 0.12544 0.13458 0.13698 0.14127 0.14978 0.15779 0.16086 0.16297 0.17287 0.17962 0.18934 0.19342 0.19531 0.20228 0.20495 0.20739 0.22158 0.22883 0.23150 0.23709 0.23868 0.25608 0.25942 0.27125 0.27305 0.27739 0.27897 0.28546 0.29101 0.29259 0.30129 0.32086 0.32310 0.34256 0.34695 0.37407 0.37809 0.38269 0.39119 0.39680 0.41150 0.41497 0.43299 0.44171 0.44972 0.45936 0.46300 0.46787 0.47191 0.47754 0.48571 0.50010 0.51091 0.51156 0.51426 0.52322 0.52680 0.53599 0.54038 0.54174 0.55440 0.55551 0.56472 0.57991 0.58906 0.59656 0.59915 0.60600 0.64369 0.66110 0.68659 0.68866 0.70482 0.70896 0.72136 0.73078 0.73803 0.74838 0.77495 0.79503 0.80410 0.81051 0.82622 0.83241 0.84389 0.85962 0.87597 0.91231 0.93453 0.95790 0.96226 0.98533 0.99262 1.01770 1.04175 1.05183 1.05651 1.05756 1.09426 1.10614 1.12436 1.15238 1.17228 1.17796 1.19390 1.20768 1.22732 1.22865 1.24222 1.25023 1.26561 1.31800 1.34285 1.37606 1.38620 1.39598 1.40170 1.41993 1.45325 1.47553 1.52308 1.56499 1.62637 4.95971 5.01767 5.04162 5.11325 5.12496 5.23640 7.10868 7.30401 22.43193 22.49753 22.60068 22.60190 22.60997 22.62377 22.68020 22.68582 22.69530 22.69662 22.70117 22.71859 31.47062 31.61806 41.38763 41.45699 41.49202 191.32252 191.54197</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="246">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="S"
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                              <property dictRef="g:atomicType">
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="N"
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                                 x3="-0.018858"
                                 y3="0.653507"
                                 z3="-0.054145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.040356"
                                 y3="-1.239702"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.461626"
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                           <atom elementType="C"
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                                 x3="-3.50835"
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                                 z3="1.472241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-3.750119"
                                 y3="1.269089"
                                 z3="-0.633225">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.976635"
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.221214"
                                 y3="1.520932"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.78856"
                                 y3="-0.962486"
                                 z3="-0.814324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.245351"
                                 y3="1.086045"
                                 z3="0.826698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.807222"
                                 y3="-1.405858"
                                 z3="0.656735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.058018"
                                 y3="-0.015299"
                                 z3="-1.449609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.990631"
                                 y3="-0.005033"
                                 z3="0.435786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.350448"
                                 y3="0.690365"
                                 z3="0.236451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.853454"
                                 y3="-0.25073"
                                 z3="2.51661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.261583"
                                 y3="2.135746"
                                 z3="-1.095469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.529794"
                                 y3="-2.140019"
                                 z3="-1.388396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.747377"
                                 y3="1.067426"
                                 z3="2.051883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.458339"
                                 y3="-0.688103"
                                 z3="1.986549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.841623"
                                 y3="1.662817"
                                 z3="-1.660613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.974221"
                                 y3="2.440561"
                                 z3="-0.066374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.26268"
                                 y3="-1.845086"
                                 z3="-0.396142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.419523"
                                 y3="-0.826962"
                                 z3="-1.84904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.339609"
                                 y3="0.911367"
                                 z3="0.839873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.053264"
                                 y3="2.007398"
                                 z3="1.412028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.301678"
                                 y3="-2.277828"
                                 z3="1.120253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.894762"
                                 y3="-1.617023"
                                 z3="0.669658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.149716"
                                 y3="-0.205142"
                                 z3="-1.465826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.731649"
                                 y3="0.113507"
                                 z3="-2.50071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.726158"
                                 y3="0.419861"
                                 z3="-0.78019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.202227"
                                 y3="1.781296"
                                 z3="0.255261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.212684"
                                 y3="-1.818053"
                                 z3="1.171349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.94122"
                                 y3="-1.573091"
                                 z3="1.411213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.614008"
                                 y3="0.922966"
                                 z3="-1.127155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 20 N 2 O 3 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.2699999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19N2S.HO3S/c13-11(7-15)14-12-4-8-1-9(5-12)3-10(2-8)6-12;1-4(2)3/h8-10H,1-7,13H2;1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,12,13,14,19,9,10,11,18,8,7,6,1;3,4,5,2/E:(1,2,3)(4,5,6)(8,9,10);(2,3)/CRV:11.3,14.2,15.1;2.1,3.1,4.3/rA:39S1S3OO1O1N2NCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s6;;;;s8s9;s8s10;s8s11;s9s10;s9s11;s10s11;s6s7;s1s18;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.573660 0.000000 3.592627 1.862896 0.000000 3.541335 1.608978 2.752377 0.000000 3.364517 1.636331 2.804937 2.815866 0.000000 4.017318 5.428358 6.801062 6.434994 4.881139 0.000000 3.037399 4.424464 6.084264 4.906441 4.463427 2.437248 0.000000 5.340678 6.768154 8.232091 7.626704 6.185987 1.481278 3.129513 0.000000 7.201626 8.930750 10.446176 9.585545 8.561195 3.886065 4.703382 2.551283 0.000000 7.790895 9.189846 10.562395 10.116649 8.417585 3.825778 5.665560 2.558986 2.532830 0.000000 7.493120 8.541308 10.187896 9.115699 7.819237 3.870909 4.743013 2.553776 2.538120 2.532011 0.000000 5.663039 7.475602 8.940462 8.201844 7.190841 2.536368 3.347677 1.560431 1.554762 2.975731 2.982934 0.000000 6.394298 7.780169 9.075442 8.811691 7.015616 2.436243 4.594180 1.556879 2.960599 1.549509 2.959037 2.527224 0.000000 6.031731 7.002827 8.635688 7.643568 6.283687 2.514190 3.402997 1.566060 2.983179 2.976649 1.554409 2.553816 2.527499 0.000000 8.003168 9.708408 11.108720 10.542077 9.167856 4.338918 5.779334 2.997840 1.552231 1.552461 2.973184 2.539482 2.531883 3.595171 0.000000 7.703422 9.087074 10.743821 9.575334 8.612818 4.370129 4.866888 2.984963 1.553436 2.970286 1.552703 2.537958 3.569195 2.536846 2.535828 0.000000 8.265975 9.351481 10.866112 10.116890 8.479593 4.325440 5.811559 3.000350 2.974873 1.552719 1.551968 3.595298 2.530685 2.539919 2.535670 2.536382 0.000000 2.881471 4.362538 5.835914 5.260704 4.096819 1.301067 1.382906 2.509913 4.618205 5.024030 4.649029 3.148519 3.712416 3.194275 5.362720 5.003051 5.389218 0.000000 1.857800 3.277242 4.482544 4.497982 3.108694 2.387345 2.472717 3.835930 6.042021 6.189359 6.075207 4.533965 4.726731 4.579021 6.633967 6.518258 6.664022 1.540265 0.000000 7.630474 9.523634 11.022621 10.103758 9.310159 4.704312 5.201803 3.508663 1.107900 3.498855 3.502136 2.182219 3.963447 3.983153 2.190057 2.189884 3.978462 5.277817 6.676315 0.000000 8.560769 9.932488 11.205005 10.952252 9.077568 4.613253 6.643500 3.514420 3.498498 1.107411 3.497280 3.973487 2.181068 3.974158 2.190174 3.977388 2.189486 5.874813 6.897977 4.348442 0.000000 8.094603 8.887398 10.597259 9.325866 8.111895 4.680885 5.260741 3.510508 3.503227 3.498691 1.108171 3.982867 3.960929 2.178999 3.978209 2.190552 2.190251 5.321659 6.725210 4.350085 4.347814 0.000000 5.536180 7.597041 8.900663 8.440257 7.410867 2.755805 3.752955 2.186715 2.200466 3.355808 3.985061 1.107534 2.761656 3.512461 2.782318 3.508066 4.332643 3.355388 4.497793 2.527661 4.167536 5.029934 0.000000 5.250392 7.069608 8.611709 7.616572 6.969952 2.834863 2.722561 2.216712 2.189103 3.993253 3.399163 1.108247 3.508860 2.833588 3.501470 2.792996 4.360983 2.978070 4.412468 2.491754 5.033004 4.217729 1.780364 0.000000 6.500113 7.568462 8.806542 8.667042 6.604198 2.630954 4.910628 2.177465 3.970362 2.202931 3.351464 3.486760 1.106718 2.758847 3.506750 4.318616 2.788011 3.898496 4.702975 5.015807 2.529675 4.169603 3.761117 4.356090 0.000000 6.267896 7.879903 9.018147 9.018690 7.222360 2.648991 4.888081 2.178171 3.356591 2.201699 3.970480 2.763250 1.106911 3.489216 2.791115 4.321772 3.505252 3.876008 4.675216 4.176885 2.526653 5.014904 2.534555 3.777454 1.778782 0.000000 5.659889 6.545500 8.281068 6.985045 5.987789 2.811943 2.789489 2.217749 3.393671 3.992699 2.190179 2.827552 3.507693 1.109238 4.356971 2.788578 3.503117 3.025774 4.459078 4.211675 5.032842 2.492260 3.835425 2.655957 3.773519 4.356812 0.000000 6.156350 6.778351 8.364687 7.486419 5.831881 2.715750 3.829458 2.191705 3.987086 3.362040 2.204369 3.511019 2.763970 1.106884 4.336413 3.509293 2.789265 3.421234 4.567738 5.031398 4.174064 2.527757 4.348953 3.838297 2.532326 3.763282 1.781036 0.000000 9.072627 10.748172 12.183649 11.531234 10.184400 5.401495 6.736325 4.007857 2.193815 2.196467 3.365598 3.506791 3.501244 4.342540 1.108191 2.784112 2.782609 6.408980 7.716861 2.523999 2.531165 4.189459 3.794397 4.351716 4.364977 3.805990 5.074163 5.061534 0.000000 7.946525 9.836570 11.112130 10.761767 9.375818 4.501012 6.051023 3.390933 2.194885 2.195463 3.984341 2.787701 2.786759 4.348073 1.108332 3.504471 3.504324 5.517590 6.642596 2.521739 2.519406 5.031646 2.571006 3.785424 3.801475 2.587609 5.089054 5.060114 1.784189 0.000000 7.421968 8.758843 10.479247 9.078242 8.424671 4.555089 4.464863 3.373847 2.198140 3.982010 2.197779 2.787737 4.320186 2.786079 3.506042 1.109394 3.506462 4.904896 6.444982 2.522577 5.030951 2.522766 3.804538 2.583716 5.039212 5.043155 2.577641 3.803185 3.795094 4.360409 0.000000 8.805023 10.182039 11.846934 10.641168 9.680665 5.427120 5.959682 3.998375 2.193991 3.367099 2.193451 3.505104 4.322696 3.504157 2.784416 1.107927 2.785130 6.106641 7.616087 2.522362 4.195219 2.524331 4.361519 3.795537 5.050661 5.053246 3.792093 4.364095 2.572862 3.794161 1.782587 0.000000 9.308034 10.422384 11.959784 11.138347 9.561049 5.390345 6.763912 4.009479 3.366590 2.196692 2.192794 4.342347 3.500399 3.506479 2.782212 2.783752 1.108201 6.431177 7.742877 4.188337 2.530949 2.524656 5.056640 5.077244 3.804037 4.363712 4.352320 3.801034 2.568833 3.792042 3.794612 2.572683 0.000000 8.396582 9.223338 10.692235 10.035960 8.187399 4.479073 6.103971 3.395052 3.985946 2.196181 2.195114 4.348138 2.785495 2.788773 3.504478 3.504803 1.108116 5.562103 6.694529 5.031998 2.518925 2.521184 5.057015 5.093723 2.584245 3.798648 3.789605 2.579745 3.792310 4.358873 4.360589 3.794575 1.784219 0.000000 2.421891 2.787275 4.051828 4.092054 2.152053 2.849008 2.995043 4.263656 6.650695 6.533372 6.266104 5.223626 5.070619 4.721729 7.185251 6.934194 6.830997 2.161292 1.117089 7.389850 7.202235 6.786740 5.334088 5.137357 4.815050 5.165881 4.603076 4.459112 8.241528 7.299771 6.871973 8.020560 7.930329 6.690091 0.000000 2.464825 4.010156 4.865389 5.382146 3.758660 2.510151 3.334471 3.949935 6.139930 6.040048 6.375529 4.649907 4.518810 4.959711 6.510083 6.814147 6.732384 2.165993 1.101115 6.775995 6.612937 7.136833 4.397367 4.742892 4.476307 4.240377 5.057722 4.934386 7.614318 6.365563 6.893305 7.879565 7.807634 6.751872 1.788901 0.000000 4.027633 5.322462 7.038462 5.643643 5.295451 2.768403 1.016205 2.955295 4.102084 5.337672 4.093671 2.958888 4.507800 2.946162 5.331664 4.073620 5.325245 2.105539 3.425818 4.560670 6.386709 4.545559 3.597662 2.175697 4.935245 4.944725 2.152779 3.573389 6.195771 5.735008 3.544678 5.135963 6.189629 5.724745 3.890284 4.213408 0.000000 2.490700 3.800732 5.458066 4.100361 4.174725 3.308613 1.023903 4.139097 5.640840 6.681995 5.721630 4.280030 5.573911 4.386014 6.759166 5.800155 6.826557 2.076990 2.582783 6.045560 7.649425 6.171809 4.581326 3.559665 5.849540 5.798564 3.688562 4.741367 7.714237 6.982388 5.298046 6.876227 7.773675 7.094308 3.064348 3.557565 1.762208 0.000000 3.955249 2.351466 1.003015 3.513959 2.703037 6.724498 6.364904 8.177878 10.502497 10.381661 10.169036 9.010107 8.869336 8.617189 11.034936 10.826251 10.718043 5.909851 4.482351 11.145508 10.943049 10.599380 8.946503 8.800765 8.504684 8.785558 8.380853 8.253544 12.114384 11.018808 10.659115 11.921907 11.822544 10.467784 3.935591 4.702299 7.333024 5.874398 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8837717 0.1110907 0.1102923</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= 233 233 233 233 233 MxSgAt= 39 MxSgA2= 39.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13203 NPrTT= 64718 LenC2= 10982 LenP2D= 34549.</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= 246 RedAO= T EigKep= 1.24D-03 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 232 232 233 234 234 MxSgAt= 39 MxSgA2= 39.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.33142907063</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.87221334079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.459215729840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.65956293800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.787349597212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.06211807968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.597444858324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.96414875812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.902030678445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.06569035590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101541597775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.11162335883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045933002931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.11684370452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005220345693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.11780417838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000960473860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.11787400910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069830723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.11788501160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011002499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.11774151024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000143501360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.11773705610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004454147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.11774270856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005652463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.11774267364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000034915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.11774273622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.11774274162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.11774274188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.11774274195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.11774274202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</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">-1599.11774274</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">1.595571311193e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.456568526186e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.416322567850e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=469255387.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203128 IEndB=      203128 NGot=   939524096 MDV=   477803198</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   477803198 LenY=   477742241</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  30381 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.98986487e+00 -4.83941959e-01 9.43102803e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">16 16 8 8 8 7 7 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 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.061799445 0.016942464 0.065827645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039852929 0.011321998 0.045118361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040150684 0.025038186 0.067798457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.062440649 -0.155959007 -0.011795204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009043992 0.107792106 -0.139475934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003133845 0.015500721 -0.006935097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021884024 -0.029121816 0.009121340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006836621 -0.010075798 0.002407234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003269006 0.003694183 -0.004954232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001094629 -0.002853129 0.001230419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002008722 0.006513531 0.000887715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015584327 0.018377516 0.017744641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004782760 0.000886231 0.000748557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023103386 0.000498089 -0.018070930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002770852 0.001652988 0.001390005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001831474 -0.001133610 0.000950735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003373933 0.000311793 -0.001212717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016487354 0.005224587 -0.004530654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005717796 -0.017596409 -0.026045972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000270069 -0.001021652 0.007517694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003140785 0.006170518 -0.002308551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002627838 -0.006256289 -0.003385533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002473302 0.006239650 0.000715281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006871585 -0.008413028 -0.002317408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002983539 -0.002025496 -0.005754149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005028716 0.002622048 0.003801236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008410010 -0.004837365 0.005415932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001009398 0.003102323 -0.006013551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007630868 -0.000160109 0.001862636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003031524 0.005770521 0.003630155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003395528 -0.008118968 0.003201711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006875431 -0.001006614 0.001924791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007595666 -0.000271162 0.001623090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000721439 0.000485388 -0.007424891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005274060 -0.005787998 -0.000391253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003354528 0.003140361 -0.001342172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004227242 0.006322708 -0.001608097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005101597 -0.000574791 -0.000500763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000712252 0.007605332 0.001149471</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.155959007</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.026932737</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">-1599.23447658004</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.23450396596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027385915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.23445398798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000049977983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.23450140289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047414911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.23449818977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003213114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.23450539788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007208109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.23475997518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000254577298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.23476002416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.23474457467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000015449496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.23475958519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015010527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.23476059353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001008339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.23476060977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.23476061038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.23476061074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.23476061072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.23476061072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.23476061074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-1599.23476061</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.593135688423e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.286491369770e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.333384222359e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=469255387.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203128 IEndB=      203128 NGot=   939524096 MDV=   477803198</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   477803198 LenY=   477742241</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  30381 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="246">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="246">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.593135688423D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13388.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-31T18:08:19.000+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="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">S S O O O N N 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 H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">0.149540 0.957919 -0.575404 -0.492712 -0.498493 -0.050910 -0.650013 0.323952 -0.101509 -0.084544 -0.101290 -0.596234 -0.585305 -0.595447 -0.469299 -0.451464 -0.469512 0.257655 -0.837619 0.205857 0.206090 0.205715 0.229048 0.229891 0.223384 0.224390 0.228554 0.227938 0.202446 0.203375 0.180084 0.210676 0.202619 0.203392 0.280259 0.342165 0.340062 0.314242 0.410502</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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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">17  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  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">19  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>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="246">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="246">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  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  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="246">0.74116 1.22716 0.98005 1.00687 1.09261 0.92021 1.79253 1.80703 1.79178 0.21280 0.21034 0.21356 0.60738 0.79820 0.58762 0.53461 0.87798 0.56709 0.74120 1.22714 0.97973 1.00503 1.19575 0.57557 1.79425 1.79538 1.79751 0.21042 0.20944 0.20953 0.64989 0.67453 0.69879 0.45614 0.35419 0.42426 1.13269 0.85915 0.96948 0.96427 1.01615 1.10859 1.20100 0.43725 0.38928 0.47399 1.13292 0.85883 0.99026 1.01347 1.16801 0.87233 1.20201 0.46039 0.30008 0.47885 1.13289 0.85889 0.98311 1.01593 1.11387 1.21274 0.91983 0.44960 0.50418 0.34267 1.15961 0.83043 0.86143 0.78242 0.92061 1.04289 0.98907 -0.10010 0.28174 0.29557 1.15910 0.83128 0.82213 0.73651 1.01197 1.00419 1.12632 0.23050 0.24085 0.46110 1.17443 0.81396 0.72918 0.53438 0.77666 0.87776 0.88211 -0.05680 0.02051 -0.01321 1.17434 0.81413 0.71954 0.59365 0.84874 0.85613 0.90393 0.03083 0.01347 0.13418 1.17432 0.81415 0.71885 0.58900 0.86494 0.88672 0.86161 0.05357 0.09108 0.03317 1.17434 0.81413 0.71980 0.59355 0.84455 0.89409 0.87050 0.02137 0.11096 0.04570 1.17430 0.81412 0.72020 0.66535 0.87156 0.91888 0.86625 0.09743 0.25728 0.12777 1.17430 0.81408 0.72251 0.65130 0.86648 0.87731 0.91472 0.08139 0.17119 0.25252 1.17432 0.81411 0.72187 0.66738 0.87517 0.86809 0.90747 0.10403 0.14925 0.22640 1.17430 0.81420 0.72065 0.65131 0.90071 0.88627 0.86908 0.18787 0.15409 0.09471 1.17430 0.81419 0.72049 0.65129 0.91236 0.88004 0.86259 0.21119 0.14786 0.07811 1.17430 0.81420 0.72071 0.65136 0.90428 0.85693 0.89506 0.19364 0.05925 0.18374 1.17443 0.81434 0.77496 0.28567 0.92082 0.82967 0.78618 -0.08864 0.08452 0.16131 1.17431 0.81405 0.71389 0.89488 0.81613 0.94972 0.89746 0.10701 0.29437 0.20001 0.51835 0.28041 0.51864 0.27888 0.51780 0.27848 0.51296 0.26851 0.51775 0.29531 0.51363 0.26714 0.51399 0.27003 0.51812 0.29936 0.51269 0.26097 0.51477 0.28650 0.51472 0.28735 0.51512 0.29674 0.51450 0.28165 0.51472 0.28640 0.51467 0.28574 0.48382 0.17056 0.50210 0.18949 0.49279 0.17888 0.47968 0.18892 0.47458 0.14974</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">S S O O O N N 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 H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">0.031028 1.001238 -0.551846 -0.477146 -0.533709 -0.063652 -0.623955 0.261035 -0.088935 -0.087407 -0.088979 -0.513137 -0.525820 -0.508094 -0.453181 -0.452421 -0.453461 0.256736 -0.861831 0.201241 0.202484 0.203721 0.218531 0.186943 0.219235 0.215973 0.182523 0.226339 0.198729 0.197923 0.188145 0.203850 0.198882 0.199589 0.345618 0.308404 0.328332 0.331402 0.375674</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">-2.45100561e+00 4.77052560e-01 3.87783981e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.2298 1.2125 0.9856</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.4228</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-155.0876 -129.8129 -130.7425</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">18.4897 -3.0987 -4.8585</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.5400 8.7348 7.8052 18.4897 -3.0987 -4.8585</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-408.6247 67.6535 -29.2833 -82.3444 133.4970 -49.7451 -67.2260 18.9085 -6.0613 -20.0743</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12346.9166 -958.0511 -948.3197 1097.2569 -257.7240 483.8206 -22.4919 63.6685 -22.7203 -2119.1266 -1972.0962 -301.5608 -110.8529 3.7324 139.2326</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">-1599.2347606</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.653E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.767E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-12.2970596,6.4941028,5.8029569,13.7466597,-2.3038143,-3.6121833</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H20N2O3S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.4510056 0.4770526 0.387784</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="3.68595774"
                        y3="0.20426821"
                        z3="1.43292163">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000025860 -0.000008343 -0.000054140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000081389 -0.000011371 0.000008714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000032014 0.000020197 0.000018324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000010962 -0.000019496 -0.000024203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000002273 -0.000007856 0.000015747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000038703 -0.000038103 0.000034605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000001770 -0.000014609 -0.000005345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000083376 0.000046387 -0.000038127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000008794 -0.000001165 0.000002265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000692 0.000003829 0.000004915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000008516 0.000010820 0.000002338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000026285 -0.000005440 0.000031971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000001065 -0.000013237 0.000011490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000024680 -0.000020548 -0.000009345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002722 0.000000390 0.000007025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002450 0.000001569 -0.000003700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002692 0.000012277 0.000000540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000027867 0.000020633 -0.000022829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000023358 -0.000009421 0.000013210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001728 -0.000004575 0.000001799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004590 0.000008900 0.000009425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002055 0.000007148 -0.000005588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003040 -0.000005310 0.000000603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003587 -0.000009323 -0.000008185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000825 0.000010029 0.000002345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002531 0.000004648 0.000007608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002476 0.000004521 -0.000002269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002244 0.000008804 -0.000002392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001762 0.000002612 0.000006721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003010 0.000000128 0.000007252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002380 -0.000000520 -0.000005735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001493 0.000002335 -0.000003198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000339 0.000009951 0.000002250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001395 0.000013200 0.000003049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000005388 0.000003545 0.000003806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000004754 -0.000002567 0.000004313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000002749 -0.000002543 -0.000000708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000000496 -0.000010479 -0.000008275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000002147 -0.000007016 -0.000006278</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="5.19949104"
                        y3="-0.80400205"
                        z3="-0.38815836"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.75769656"
                        y3="0.21610075"
                        z3="-0.4302072"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.69955992"
                        y3="-2.29756193"
                        z3="-0.05949493"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.40199663"
                        y3="-0.48616251"
                        z3="-1.78119863"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.01885841"
                        y3="0.65350677"
                        z3="-0.054145"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.04035622"
                        y3="-1.23970237"
                        z3="1.05671113"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.46162558"
                        y3="0.32512693"
                        z3="0.01495824"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.50835028"
                        y3="-0.1179173"
                        z3="1.47224106"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.75011869"
                        y3="1.26908897"
                        z3="-0.63322525"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.32140936"
                        y3="-1.22035601"
                        z3="-0.80629686"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.97663456"
                        y3="0.14873763"
                        z3="1.47735288"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.22121423"
                        y3="1.52093154"
                        z3="-0.63075718"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.7885599"
                        y3="-0.96248644"
                        z3="-0.8143244"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.24535101"
                        y3="1.08604464"
                        z3="0.82669805"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.8072218"
                        y3="-1.4058576"
                        z3="0.65673513"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.05801763"
                        y3="-0.01529916"
                        z3="-1.44960856"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.99063092"
                        y3="-0.00503273"
                        z3="0.4357859"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.35044787"
                        y3="0.69036519"
                        z3="0.23645088"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.85345439"
                        y3="-0.25072999"
                        z3="2.51660958"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.26158302"
                        y3="2.13574572"
                        z3="-1.0954688"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.52979446"
                        y3="-2.14001881"
                        z3="-1.3883959"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.74737746"
                        y3="1.06742649"
                        z3="2.05188261"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.45833869"
                        y3="-0.68810257"
                        z3="1.98654856"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.84162267"
                        y3="1.66281684"
                        z3="-1.66061329"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.97422093"
                        y3="2.44056088"
                        z3="-0.06637429"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.26267976"
                        y3="-1.84508643"
                        z3="-0.39614212"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.41952296"
                        y3="-0.82696238"
                        z3="-1.84903988"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.33960945"
                        y3="0.91136694"
                        z3="0.83987347"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.05326394"
                        y3="2.00739786"
                        z3="1.41202753"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.30167751"
                        y3="-2.27782752"
                        z3="1.1202535"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.89476225"
                        y3="-1.61702291"
                        z3="0.66965792"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.14971634"
                        y3="-0.20514217"
                        z3="-1.46582576"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.73164923"
                        y3="0.11350693"
                        z3="-2.50071028"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.72615806"
                        y3="0.41986063"
                        z3="-0.78018951"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.20222673"
                        y3="1.78129618"
                        z3="0.25526052"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.21268428"
                        y3="-1.81805264"
                        z3="1.17134885"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.94122047"
                        y3="-1.57309116"
                        z3="1.41121347"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.61400808"
                        y3="0.9229656"
                        z3="-1.12715468"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.2699999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H19N2S.HO3S/c13-11(7-15)14-12-4-8-1-9(5-12)3-10(2-8)6-12;1-4(2)3/h8-10H,1-7,13H2;1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,12,13,14,19,9,10,11,18,8,7,6,1;3,4,5,2/E:(1,2,3)(4,5,6)(8,9,10);(2,3)/CRV:11.3,14.2,15.1;2.1,3.1,4.3/rA:39S1S3OO1O1N2NCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s6;;;;s8s9;s8s10;s8s11;s9s10;s9s11;s10s11;s6s7;s1s18;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000064340</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H20N2O3S2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="3.68596"
                        y3="0.20427"
                        z3="1.43292"/>
                  <atom elementType="S"
                        id="a2"
                        x3="5.19949"
                        y3="-0.8040"
                        z3="-0.38816"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.7577"
                        y3="0.2161"
                        z3="-0.43021"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.69956"
                        y3="-2.29756"
                        z3="-0.0595"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.4020"
                        y3="-0.48616"
                        z3="-1.7812"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.01886"
                        y3="0.65351"
                        z3="-0.05415"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.04036"
                        y3="-1.2397"
                        z3="1.05671"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.46163"
                        y3="0.32513"
                        z3="0.01496"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.50835"
                        y3="-0.11792"
                        z3="1.47224"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.75012"
                        y3="1.26909"
                        z3="-0.63323"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.32141"
                        y3="-1.22036"
                        z3="-0.8063"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.97664"
                        y3="0.14874"
                        z3="1.47735"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.22121"
                        y3="1.52093"
                        z3="-0.63076"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.78856"
                        y3="-0.96249"
                        z3="-0.81432"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.24535"
                        y3="1.08604"
                        z3="0.8267"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.80722"
                        y3="-1.40586"
                        z3="0.65674"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.05802"
                        y3="-0.0153"
                        z3="-1.44961"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.99063"
                        y3="-0.00503"
                        z3="0.43579"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.35045"
                        y3="0.69037"
                        z3="0.23645"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.85345"
                        y3="-0.25073"
                        z3="2.51661"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.26158"
                        y3="2.13575"
                        z3="-1.09547"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.52979"
                        y3="-2.14002"
                        z3="-1.3884"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.74738"
                        y3="1.06743"
                        z3="2.05188"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.45834"
                        y3="-0.6881"
                        z3="1.98655"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.84162"
                        y3="1.66282"
                        z3="-1.66061"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.97422"
                        y3="2.44056"
                        z3="-0.06637"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.26268"
                        y3="-1.84509"
                        z3="-0.39614"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.41952"
                        y3="-0.82696"
                        z3="-1.84904"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.33961"
                        y3="0.91137"
                        z3="0.83987"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.05326"
                        y3="2.0074"
                        z3="1.41203"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.30168"
                        y3="-2.27783"
                        z3="1.12025"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.89476"
                        y3="-1.61702"
                        z3="0.66966"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.14972"
                        y3="-0.20514"
                        z3="-1.46583"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.73165"
                        y3="0.11351"
                        z3="-2.50071"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.72616"
                        y3="0.41986"
                        z3="-0.78019"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.20223"
                        y3="1.7813"
                        z3="0.25526"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.21268"
                        y3="-1.81805"
                        z3="1.17135"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.94122"
                        y3="-1.57309"
                        z3="1.41121"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.61401"
                        y3="0.92297"
                        z3="-1.12716"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <formula concise="C 12 H 20 N 2 O 3 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.2699999999998</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/C12H19N2S.HO3S/c13-11(7-15)14-12-4-8-1-9(5-12)3-10(2-8)6-12;1-4(2)3/h8-10H,1-7,13H2;1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,12,13,14,19,9,10,11,18,8,7,6,1;3,4,5,2/E:(1,2,3)(4,5,6)(8,9,10);(2,3)/CRV:11.3,14.2,15.1;2.1,3.1,4.3/rA:39S1S3OO1O1N2NCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s6;;;;s8s9;s8s10;s8s11;s9s10;s9s11;s10s11;s6s7;s1s18;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16914.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=000064340-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">000064340</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">32 32 16 16 16 14 14 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 0 2 2 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000340 0.000087 0.129178 0.027005</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">-2.003846e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1760.7366302940</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">560</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">81</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">81</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="3.685958"
                                 y3="0.204268"
                                 z3="1.432922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="5.199491"
                                 y3="-0.804002"
                                 z3="-0.388158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.757697"
                                 y3="0.216101"
                                 z3="-0.430207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.69956"
                                 y3="-2.297562"
                                 z3="-0.059495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.401997"
                                 y3="-0.486163"
                                 z3="-1.781199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.018858"
                                 y3="0.653507"
                                 z3="-0.054145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.040356"
                                 y3="-1.239702"
                                 z3="1.056711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.461626"
                                 y3="0.325127"
                                 z3="0.014958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.50835"
                                 y3="-0.117917"
                                 z3="1.472241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.750119"
                                 y3="1.269089"
                                 z3="-0.633225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.321409"
                                 y3="-1.220356"
                                 z3="-0.806297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.976635"
                                 y3="0.148738"
                                 z3="1.477353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.221214"
                                 y3="1.520932"
                                 z3="-0.630757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.78856"
                                 y3="-0.962486"
                                 z3="-0.814324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.245351"
                                 y3="1.086045"
                                 z3="0.826698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.807222"
                                 y3="-1.405858"
                                 z3="0.656735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.058018"
                                 y3="-0.015299"
                                 z3="-1.449609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.990631"
                                 y3="-0.005033"
                                 z3="0.435786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.350448"
                                 y3="0.690365"
                                 z3="0.236451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.853454"
                                 y3="-0.25073"
                                 z3="2.51661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.261583"
                                 y3="2.135746"
                                 z3="-1.095469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.529794"
                                 y3="-2.140019"
                                 z3="-1.388396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.747377"
                                 y3="1.067426"
                                 z3="2.051883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.458339"
                                 y3="-0.688103"
                                 z3="1.986549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.841623"
                                 y3="1.662817"
                                 z3="-1.660613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.974221"
                                 y3="2.440561"
                                 z3="-0.066374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.26268"
                                 y3="-1.845086"
                                 z3="-0.396142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.419523"
                                 y3="-0.826962"
                                 z3="-1.84904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.339609"
                                 y3="0.911367"
                                 z3="0.839873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.053264"
                                 y3="2.007398"
                                 z3="1.412028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.301678"
                                 y3="-2.277828"
                                 z3="1.120253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.894762"
                                 y3="-1.617023"
                                 z3="0.669658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.149716"
                                 y3="-0.205142"
                                 z3="-1.465826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.731649"
                                 y3="0.113507"
                                 z3="-2.50071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.726158"
                                 y3="0.419861"
                                 z3="-0.78019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.202227"
                                 y3="1.781296"
                                 z3="0.255261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.212684"
                                 y3="-1.818053"
                                 z3="1.171349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.94122"
                                 y3="-1.573091"
                                 z3="1.411213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.614008"
                                 y3="0.922966"
                                 z3="-1.127155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 20 N 2 O 3 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.2699999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19N2S.HO3S/c13-11(7-15)14-12-4-8-1-9(5-12)3-10(2-8)6-12;1-4(2)3/h8-10H,1-7,13H2;1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,12,13,14,19,9,10,11,18,8,7,6,1;3,4,5,2/E:(1,2,3)(4,5,6)(8,9,10);(2,3)/CRV:11.3,14.2,15.1;2.1,3.1,4.3/rA:39S1S3OO1O1N2NCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s6;;;;s8s9;s8s10;s8s11;s9s10;s9s11;s10s11;s6s7;s1s18;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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10.599379 8.946503 8.800766 8.504684 8.785558 8.380854 8.253544 12.114384 11.018808 10.659116 11.921907 11.822543 10.467784 3.935591 4.702299 7.333025 5.874399 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H20N2O3S2</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="-3.074208"
                                 y3="-1.523143"
                                 z3="-0.216376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.690633"
                                 y3="0.437432"
                                 z3="0.192331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.169665"
                                 y3="0.164533"
                                 z3="-0.906929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.293758"
                                 y3="0.4782"
                                 z3="1.683434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.896999"
                                 y3="1.733169"
                                 z3="-0.414951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.626346"
                                 y3="-0.064567"
                                 z3="-0.779678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.549786"
                                 y3="-0.699599"
                                 z3="1.258366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.041898"
                                 y3="0.003556"
                                 z3="-0.348681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a9"
                                 x3="4.076137"
                                 y3="-1.219957"
                                 z3="0.586161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a10"
                                 x3="4.381889"
                                 y3="0.474988"
                                 z3="-1.270961">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="3.767273"
                                 y3="1.254664"
                                 z3="1.058295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.568667"
                                 y3="-1.347493"
                                 z3="0.227624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.876078"
                                 y3="0.353845"
                                 z3="-1.615691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.257786"
                                 y3="1.142007"
                                 z3="0.704819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.888401"
                                 y3="-0.872707"
                                 z3="-0.690187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.264268"
                                 y3="-0.095758"
                                 z3="1.6416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.579267"
                                 y3="1.599466"
                                 z3="-0.218569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.420093"
                                 y3="-0.408733"
                                 z3="-0.087369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.728144"
                                 y3="-0.440481"
                                 z3="-0.900026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.429199"
                                 y3="-2.183902"
                                 z3="1.002815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a21"
                                 x3="4.947629"
                                 y3="0.721901"
                                 z3="-2.19038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a22"
                                 x3="3.8966"
                                 y3="2.057013"
                                 z3="1.811657">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="2.418318"
                                 y3="-2.143031"
                                 z3="-0.528118">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="1.999162"
                                 y3="-1.647575"
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                              </property>
                           </atom>
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                                 id="a25"
                                 x3="2.48956"
                                 y3="1.300222"
                                 z3="-2.039718">
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                              </property>
                           </atom>
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                                 id="a26"
                                 x3="2.707933"
                                 y3="-0.432759"
                                 z3="-2.376107">
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                              </property>
                           </atom>
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                                 id="a27"
                                 x3="1.675701"
                                 y3="0.941202"
                                 z3="1.627458">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="1.881234"
                                 y3="2.095069"
                                 z3="0.286401">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
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                                 y3="-0.801856"
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                              </property>
                           </atom>
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                                 id="a30"
                                 x3="4.775507"
                                 y3="-1.678017"
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                           </atom>
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                                 id="a31"
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                                 y3="-0.342349"
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                                 y3="-0.015705"
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                           </atom>
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                           </atom>
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                                 z3="1.609809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.986667"
                                 y3="0.665414"
                                 z3="-1.756441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 20 N 2 O 3 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.2699999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19N2S.HO3S/c13-11(7-15)14-12-4-8-1-9(5-12)3-10(2-8)6-12;1-4(2)3/h8-10H,1-7,13H2;1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,12,13,14,19,9,10,11,18,8,7,6,1;3,4,5,2/E:(1,2,3)(4,5,6)(8,9,10);(2,3)/CRV:11.3,14.2,15.1;2.1,3.1,4.3/rA:39S1S3OO1O1N2NCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s6;;;;s8s9;s8s10;s8s11;s9s10;s9s11;s10s11;s6s7;s1s18;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8837715 0.1110907 0.1102923</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= 13203 NPrTT= 64718 LenC2= 10982 LenP2D= 34549.</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= 246 RedAO= T EigKep= 1.24D-03 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 232 232 233 234 234 MxSgAt= 39 MxSgA2= 39.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.39457797445</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.66505740962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.270479435164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.30042104470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.364636364918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.03314979701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.732728752313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.15438879993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.121239002919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.97501261471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.179376185220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.97829733328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.996715281433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.97861070035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000313367076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.00743252891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.971178171445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1596.47043249624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.462999967337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.77416267387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">11.696269822374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.63647722236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-13.862314548488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.80322715376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.166749931398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.17956539279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.376338239036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.60162510170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.577940291093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.14125770974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.539632608042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.19863449494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057376785199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.21971487919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021080384246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.23215007183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012435192639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.23265407990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000504008074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.23443528523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001781205332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.23441800267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000017282563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.23450634546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088342790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.23451262332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006277855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.23451289608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000272767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.23451322518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000329097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.23451324165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.23451324479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.23451324480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1599.23451324481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-1599.23451324</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">30</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.593137043240e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.286492941716e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.333384754938e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=469255795.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203536 IEndB=      203536 NGot=   939524096 MDV=   477802790</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   477802790 LenY=   477741833</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  30381 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523456 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=469063815.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 2.22D+04 1.36D+02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.08D+04 1.54D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 3.15D+01 7.67D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 5.55D-02 3.76D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.88D-05 5.35D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 8.55D-10 3.18D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 9.55D-14 7.87D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 555 with 120 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 267.80 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">466.968 -7.202 167.456 -9.671 -1.901 168.969</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">2140.607 -21.660 454.323 -245.964 -1.989 411.674</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">PT3595.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-31T18:23:36.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-88.30682 -88.12039 -18.81170 -18.80263 -18.80102 -14.03639 -13.99514 -10.00126 -9.95124 -9.95057 -9.90925 -9.90857 -9.90459 -9.90272 -9.90221 -9.89736 -9.89355 -9.89343 -9.88935 -7.89780 -7.71928 -5.91819 -5.91697 -5.91330 -5.74265 -5.73904 -5.72825 -1.00545 -0.92572 -0.91097 -0.89389 -0.82250 -0.78720 -0.73913 -0.70334 -0.70040 -0.69888 -0.63982 -0.61027 -0.60788 -0.60418 -0.55109 -0.53852 -0.53251 -0.52847 -0.50159 -0.48245 -0.47875 -0.44990 -0.44592 -0.42541 -0.41130 -0.41037 -0.40796 -0.40646 -0.39480 -0.38065 -0.37990 -0.37381 -0.36768 -0.36580 -0.35183 -0.35136 -0.34832 -0.32480 -0.30190 -0.30133 -0.29355 -0.29194 -0.29091 -0.28868 -0.27762 -0.27472 -0.26932 -0.26886 -0.26593 -0.25351 -0.25328 -0.23527 -0.21734 -0.20786</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="165">-0.18984 -0.09987 -0.05185 -0.03361 -0.01063 0.02276 0.02895 0.04511 0.07006 0.09316 0.09413 0.09731 0.10560 0.10757 0.11120 0.12216 0.12392 0.12709 0.12911 0.13684 0.14247 0.15075 0.15320 0.16363 0.17386 0.17617 0.18212 0.18483 0.18709 0.19442 0.19589 0.20195 0.20585 0.21988 0.22005 0.22262 0.23415 0.25085 0.25597 0.26073 0.26196 0.26644 0.27516 0.27673 0.29296 0.29453 0.30369 0.31518 0.32278 0.34532 0.35427 0.35942 0.37494 0.38339 0.38651 0.39307 0.39914 0.42007 0.42466 0.43538 0.43873 0.44865 0.45553 0.45666 0.46605 0.47086 0.47996 0.48657 0.49280 0.49854 0.50057 0.50998 0.52031 0.52775 0.53168 0.53851 0.54698 0.54904 0.55961 0.56838 0.60232 0.61205 0.62850 0.66508 0.66773 0.68052 0.68766 0.70012 0.71376 0.71679 0.72116 0.72986 0.74251 0.75582 0.78543 0.78609 0.80489 0.80759 0.83426 0.83849 0.84420 0.86628 0.88110 0.91166 0.93248 0.93791 0.94300 0.95712 0.99067 1.02948 1.03244 1.03525 1.04275 1.05631 1.07050 1.11506 1.12128 1.13942 1.15885 1.17063 1.18948 1.19624 1.20584 1.22829 1.23203 1.24015 1.26234 1.27628 1.31392 1.36195 1.36545 1.38213 1.39575 1.43613 1.47017 1.50312 1.52820 1.58866 4.98082 5.01483 5.02753 5.11958 5.12932 5.17595 7.07582 7.36837 22.40287 22.47167 22.58587 22.58603 22.59332 22.60685 22.66589 22.66771 22.67363 22.68175 22.68488 22.70197 31.46262 31.59509 41.32944 41.36091 41.42825 191.26594 191.59949</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">S S O O O N N 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 H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">0.030908 1.001425 -0.551869 -0.477178 -0.533776 -0.063697 -0.623999 0.261465 -0.087916 -0.086902 -0.088991 -0.513797 -0.525684 -0.508028 -0.453964 -0.452695 -0.453519 0.256675 -0.861650 0.201161 0.202445 0.203699 0.218521 0.187020 0.219192 0.215873 0.182519 0.226312 0.198795 0.197938 0.188176 0.203814 0.198841 0.199583 0.345570 0.308373 0.328306 0.331384 0.375669</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">S S O O O N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.030908 1.001425 -0.176200 -0.477178 -0.533776 -0.063697 0.035691 0.261465 0.113245 0.115543 0.114709 -0.108256 -0.090619 -0.099197 -0.057232 -0.060705 -0.055094 0.256675 -0.207707</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">2.48602527e+00 -4.06821407e-01 -1.97808730e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.66968460e+02 -7.20182323e+00 1.67455785e+02 -9.67057258e+00 -1.90098711e+00 1.68968538e+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">-40.7346 -33.7553 -6.8246 -0.1687 -0.0009 0.0005 0.0017 16.2564 19.6885</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="111">-34.7883 -15.6490 15.5991 36.0087 66.7124 74.5924 91.4822 104.8854 144.9419 158.8181 210.3554 226.4516 257.1066 265.8917 275.0801 282.3930 290.0285 298.7306 347.1615 381.8758 390.2787 395.6109 401.5342 417.5802 430.6695 441.0772 466.4566 526.6184 530.9200 561.3622 596.9090 618.7891 634.9601 636.1629 689.5567 734.2923 767.8536 800.7331 805.4432 810.1222 838.2623 866.0337 868.9646 870.3664 871.1564 911.1746 920.3994 933.2553 940.0147 964.0015 966.2905 973.3711 1030.2085 1034.7037 1046.3305 1048.0861 1056.8070 1096.2909 1100.4497 1101.6814 1103.0421 1113.1412 1121.5704 1171.6971 1179.6745 1182.8229 1241.6419 1251.3753 1259.2325 1276.7186 1280.1873 1286.1163 1292.1263 1305.4728 1309.1400 1320.2839 1324.8432 1339.0601 1341.2385 1348.4570 1356.0416 1360.4381 1402.6782 1449.8405 1451.9576 1462.8576 1464.1460 1466.7884 1485.4143 1592.1121 1659.6649 2878.1686 2962.9079 2964.8580 2968.2291 2970.2356 2976.5720 2984.7735 2995.1946 2999.5757 3010.8512 3021.8343 3025.8432 3031.8043 3033.3966 3037.9925 3049.1360 3090.3176 3463.5947 3466.8314 3664.0804</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">1.5920 3.9684 8.7013 5.2355 4.1657 5.5431 5.1921 9.4681 7.8788 3.8918 4.2722 12.1587 4.4301 3.4105 4.5095 3.0651 2.0287 7.3216 2.3250 3.1065 4.7442 4.0952 11.1741 1.7206 1.9210 1.9121 1.1835 2.8247 10.7160 1.8107 3.9761 1.8696 3.9602 3.6517 4.4605 6.3507 3.7529 2.8199 3.0979 8.7068 4.3954 1.5798 1.5912 1.7333 1.6205 2.9792 4.7732 2.0904 2.0859 2.2292 2.2254 2.2097 2.9588 1.9724 1.8201 1.7569 1.3575 1.6153 1.3671 1.2388 1.1065 1.0157 2.2195 1.2086 1.2070 1.1725 1.4991 1.5727 1.5633 1.7593 1.8231 1.8835 2.0562 1.7121 1.7193 1.9090 1.3166 1.4656 1.4573 1.4633 1.5924 1.5432 1.0774 1.0841 1.0832 1.0908 1.0895 1.0950 1.0909 1.2088 7.0737 1.0699 1.0630 1.0626 1.0622 1.0615 1.0610 1.0634 1.0825 1.0820 1.0827 1.1016 1.1028 1.1009 1.1019 1.1011 1.1024 1.0884 1.0660 1.0519 1.0964</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0011 0.0006 0.0012 0.0040 0.0109 0.0182 0.0256 0.0614 0.0975 0.0578 0.1114 0.3674 0.1725 0.1421 0.2010 0.1440 0.1005 0.3850 0.1651 0.2669 0.4258 0.3776 1.0615 0.1768 0.2099 0.2192 0.1517 0.4615 1.7797 0.3362 0.8347 0.4218 0.9407 0.8707 1.2496 2.0175 1.3037 1.0653 1.1841 3.3668 1.8197 0.6981 0.7079 0.7736 0.7246 1.4573 2.3824 1.0727 1.0860 1.2205 1.2243 1.2335 1.8502 1.2442 1.1740 1.1371 0.8933 1.1438 0.9754 0.8859 0.7932 0.7415 1.6450 0.9776 0.9896 0.9665 1.3616 1.4510 1.4605 1.6895 1.7604 1.8356 2.0227 1.7191 1.7361 1.9606 1.3615 1.5484 1.5446 1.5677 1.7252 1.6828 1.2489 1.3426 1.3454 1.3753 1.3760 1.3880 1.4182 1.8053 11.4799 5.2220 5.4981 5.5034 5.5138 5.5175 5.5385 5.5816 5.7220 5.7356 5.7829 5.9267 5.9487 5.9619 5.9740 5.9878 6.0386 6.1244 7.5348 7.4487 8.6723</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">59.5741 10.7416 3.8557 8.8178 4.3721 6.0028 1.8462 13.0189 16.2260 0.9958 1.0891 34.4592 18.4535 11.7841 6.3886 5.9982 0.4189 10.1478 3.2192 6.9561 0.2230 2.1869 59.2557 1.2412 0.4402 10.6482 53.8317 48.3234 274.9060 82.9785 110.1041 41.0845 1.5354 10.0499 2.3586 6.6763 1.1592 10.1304 32.3133 46.9287 25.6828 0.0465 0.0877 2.7263 0.8718 1.5694 76.6350 13.5362 19.3064 23.1549 5.2315 1.6986 6.6843 11.2425 5.8741 0.1791 63.8018 15.3363 6.2859 11.9111 3.4439 0.0403 42.7362 17.1079 41.3825 30.1228 29.0942 22.8107 12.3640 15.5522 7.1524 1.8679 58.9656 20.0336 9.8839 8.6189 0.0070 6.6905 2.9033 0.1022 2.7046 9.9665 14.3596 1.2071 0.3132 19.5382 17.7703 24.3009 0.3845 92.3696 174.7603 5.9306 27.3455 11.5350 27.5015 28.7552 17.1181 34.9318 133.4305 145.4320 76.0597 11.7352 6.7952 38.9717 91.6189 56.0086 47.3121 9.6625 130.7594 7.1005 46.1212</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">16 16 8 8 8 7 7 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 1 1 1 1 1</array>
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