<?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-KIMIK2107</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000125188</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="7.8632"
                        y3="-0.4411"
                        z3="-1.2670"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.0149"
                        y3="1.0716"
                        z3="1.1190"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.4154"
                        y3="3.8271"
                        z3="0.8372"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.0745"
                        y3="-2.8368"
                        z3="0.3325"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.1157"
                        y3="0.2338"
                        z3="-1.7924"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-6.3529"
                        y3="-1.3690"
                        z3="-0.4983"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.8989"
                        y3="-1.2508"
                        z3="2.1812"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.4334"
                        y3="-0.5351"
                        z3="0.1785"/>
                  <atom elementType="N" id="a9" x3="1.9016" y3="0.4268" z3="0.1515"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-4.2034"
                        y3="-2.0911"
                        z3="-0.0822"/>
                  <atom elementType="N"
                        id="a11"
                        x3="4.0712"
                        y3="-0.5353"
                        z3="0.1739"/>
                  <atom elementType="N"
                        id="a12"
                        x3="3.9183"
                        y3="-0.7234"
                        z3="1.6453"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.7553"
                        y3="1.0450"
                        z3="-0.4736"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.2711"
                        y3="0.0066"
                        z3="-0.8693"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.0124"
                        y3="1.9139"
                        z3="0.5189"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.0652"
                        y3="-0.1750"
                        z3="0.4126"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.7224"
                        y3="3.0838"
                        z3="-0.1521"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.3592"
                        y3="0.4796"
                        z3="-0.0286"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.8400"
                        y3="-1.8865"
                        z3="0.1569"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.0380"
                        y3="0.0521"
                        z3="-0.5730"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.6632"
                        y3="0.2804"
                        z3="-0.2572"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.1681"
                        y3="-1.1179"
                        z3="-0.2942"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.6430"
                        y3="1.3878"
                        z3="-0.4777"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.3111"
                        y3="-0.9698"
                        z3="-0.4569"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.3660"
                        y3="0.1233"
                        z3="-0.4851"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.1072"
                        y3="1.6180"
                        z3="-1.3380"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.1504"
                        y3="-0.9359"
                        z3="-1.2336"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.9061"
                        y3="0.4098"
                        z3="-1.6684"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.6252"
                        y3="2.2896"
                        z3="1.3276"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.5881"
                        y3="-0.9304"
                        z3="1.0485"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.0048"
                        y3="3.7496"
                        z3="-0.6426"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.4490"
                        y3="2.7602"
                        z3="-0.9014"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.8271"
                        y3="0.1936"
                        z3="1.1353"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.9940"
                        y3="1.4964"
                        z3="-0.0073"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.7583"
                        y3="4.1570"
                        z3="1.4735"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.5193"
                        y3="-3.0568"
                        z3="-0.1020"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.1115"
                        y3="1.2932"
                        z3="-1.4628"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.1663"
                        y3="2.3725"
                        z3="-0.4297"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.4280"
                        y3="1.3612"
                        z3="0.2850"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.6844"
                        y3="-1.8751"
                        z3="0.0361"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.0787"
                        y3="-1.2644"
                        z3="-1.4881"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.6251"
                        y3="0.4486"
                        z3="0.5272"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.0118"
                        y3="0.9989"
                        z3="-1.0383"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
               </bondArray>
               <formula concise="C 13 H 18 Cl 1 N 5 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">357.6219999999998</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/C13H18ClN5O6/c1-7-5-18(12(22)16-11(7)21)10-4-8(9(6-20)25-10)15-13(23)19(17-24)3-2-14/h5,8-10,15-16,20H,2-4,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,25,24,14,18,17,21,13,15,16,22,19,20,1,9,10,12,8,11,3,6,4,5,7,2/CRV:5.3,7.3,11.3,12.3,13.3,17.2,21.1,22.1,23.1,24.1/rA:43ClOOO1O1O1O1NNNNN2CCCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s7s11;s9;s13;s2s13;s2s8s14;s3s15;s8;s4s8s10;s5s9s11;s18;s6s10s21;s21;s11;s1s24;s13;s14;s14;s15;s16;s17;s17;s9;s18;s3;s10;s23;s23;s23;s24;s24;s25;s25;/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-6020.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=000125188.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000125188</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">35 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="43">3 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 16 17 17 18 18 21 21 23 23 23 24 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">25 15 16 17 35 19 20 22 12 16 18 19 13 20 33 19 22 36 12 20 24 14 15 26 16 27 28 17 29 30 31 32 21 34 22 23 37 38 39 25 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.7809 1.4403 1.4337 1.4183 0.9724 1.2328 1.2353 1.2282 1.2357 1.434 1.3891 1.4114 1.4446 1.3988 1.0138 1.3992 1.3866 1.0162 1.4912 1.4037 1.4574 1.5127 1.5262 1.0951 1.5188 1.0948 1.0974 1.5241 1.0962 1.0966 1.0949 1.0928 1.3388 1.0806 1.4871 1.495 1.0949 1.0951 1.0948 1.5194 1.0963 1.0973 1.0944 1.0946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">15 17 16 16 18 13 13 20 19 19 22 12 12 20 7 9 9 9 14 14 15 13 13 13 16 16 27 2 2 2 13 13 17 2 2 2 8 8 14 3 3 3 15 15 31 8 8 21 4 4 8 5 5 9 18 18 22 6 6 10 21 21 21 37 37 38 11 11 11 25 25 40 1 1 1 24 24 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">2 3 8 8 8 9 9 9 10 10 10 11 11 11 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 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">16 35 18 19 19 20 33 33 22 36 36 20 24 24 11 14 15 26 15 26 26 16 27 28 27 28 28 13 17 29 17 29 29 8 14 30 14 30 30 15 31 32 31 32 32 21 34 34 8 10 10 9 11 11 22 23 23 10 21 21 37 38 39 38 39 39 25 40 41 40 41 41 24 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">109.1237 107.7024 118.4757 121.184 120.3402 122.354 117.3889 120.0457 126.9701 116.4338 116.5961 120.1541 118.4694 121.3761 113.6025 110.9671 111.1842 108.0874 102.6861 111.7597 112.1499 102.4771 114.6294 109.3217 112.2837 110.8529 107.2628 106.7445 107.9428 107.3309 112.6447 112.4753 109.4303 109.405 107.0701 107.3355 113.0217 109.6803 110.1393 108.833 108.3028 107.9752 111.0186 112.6014 107.9799 124.4665 117.3329 118.1999 123.8481 121.1075 115.0444 121.5313 122.7171 115.7515 118.3492 123.5959 118.0549 123.577 121.5935 114.8295 110.4342 111.9823 110.4369 107.6613 108.5341 107.6641 112.5957 109.9517 107.8541 111.4702 108.8291 105.8427 111.3367 107.5346 107.6778 111.1652 111.1133 107.8373</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="112">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">16 16 16 15 15 15 35 35 35 18 18 18 19 19 19 16 16 19 19 16 16 18 18 20 20 20 33 33 33 13 13 33 33 22 22 36 36 19 19 36 36 20 24 12 12 24 24 12 12 12 20 20 20 9 9 9 15 15 15 26 26 26 9 9 9 14 14 14 26 26 26 13 13 13 27 27 27 28 28 28 2 2 2 13 13 13 29 29 29 8 8 34 34 18 18 23 23 18 18 18 22 22 22 11 11 11 40 40 40 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">2 2 2 2 2 2 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">15 15 15 16 16 16 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 13 13 13 13 13 13 20 20 20 20 19 19 19 19 22 22 22 22 12 12 20 20 20 20 24 24 24 24 24 24 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="112">13 17 29 8 14 30 15 31 32 2 14 30 2 14 30 21 34 21 34 4 10 4 10 14 15 26 14 15 26 5 11 5 11 4 8 4 8 6 21 6 21 7 7 5 9 5 9 25 40 41 25 40 41 16 27 28 16 27 28 16 27 28 2 17 29 2 17 29 2 17 29 2 8 30 2 8 30 2 8 30 3 31 32 3 31 32 3 31 32 22 23 22 23 6 10 6 10 37 38 39 37 38 39 1 42 43 1 42 43 1 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="112">-9.5754 111.7596 -130.3782 -135.3572 -12.5437 105.6959 60.7453 -60.0497 -176.7376 32.825 -86.3732 150.3088 -147.1836 93.6182 -29.6998 -179.9955 0.3262 0.013 -179.6653 0.0123 179.9945 -179.9965 -0.0143 92.9334 -153.4421 -29.9409 -81.7806 31.8438 155.3451 0.0023 179.9054 174.5799 -5.517 179.9703 -0.0124 -0.0032 -179.986 -179.952 0.0371 0.0215 -179.9894 -179.999 -0.1975 179.7954 -0.1064 -0.0002 -179.902 -89.7949 35.1536 150.1178 90.0041 -145.0475 -30.0832 85.0409 -36.8753 -157.3186 -33.8365 -155.7527 83.8041 -154.2321 83.8517 -36.5915 -91.132 150.5677 26.3274 27.5932 -90.7071 145.0526 147.7192 29.4189 -94.8214 29.4256 149.9636 -86.9726 152.9269 -86.5351 36.5287 -87.1204 33.4176 156.4815 61.9315 -178.9575 -57.7494 179.5264 -61.3625 59.8455 -54.5721 64.5389 -174.2531 0.0136 -179.999 179.6893 -0.3233 179.9532 -0.0362 -0.0349 179.9757 119.9818 0.012 -119.9631 -60.0308 179.9995 60.0244 -179.8043 60.3222 -59.7844 56.0816 -63.7918 176.1015 -60.2813 179.8452 59.7386</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">244</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 18145 NPrTT= 92384 LenC2= 14267 LenP2D= 44152.</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= 294 RedAO= T EigKep= 1.31D-03 NBF= 294</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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 44 out of a maximum of 244</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="123">0.00023 0.00065 0.00138 0.00318 0.00432 0.00477 0.00672 0.00766 0.00993 0.01077 0.01275 0.01348 0.01448 0.01507 0.01588 0.01671 0.01784 0.01912 0.02075 0.02633 0.02966 0.03080 0.03521 0.03772 0.04208 0.04264 0.04550 0.04825 0.04973 0.05087 0.05142 0.05196 0.05472 0.05515 0.05586 0.05846 0.05994 0.06538 0.07137 0.07186 0.07366 0.07389 0.07914 0.08319 0.09247 0.09274 0.11600 0.12105 0.12611 0.13499 0.14764 0.15345 0.15708 0.15834 0.15980 0.16000 0.16017 0.16042 0.16088 0.16229 0.17954 0.18950 0.19299 0.20846 0.21812 0.22292 0.22514 0.22667 0.23219 0.23937 0.24472 0.24629 0.24780 0.25000 0.25164 0.25248 0.26003 0.26494 0.27115 0.28480 0.29607 0.29700 0.29804 0.30598 0.31390 0.32912 0.33346 0.33905 0.34008 0.34066 0.34083 0.34130 0.34216 0.34238 0.34260 0.34266 0.34275 0.34318 0.34361 0.34423 0.34672 0.35905 0.36950 0.37253 0.38385 0.38942 0.41434 0.42671 0.42855 0.43282 0.44865 0.45021 0.45472 0.46320 0.46978 0.49302 0.51347 0.52900 0.56202 0.85246 0.87119 0.89200 0.91186</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.28337019D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00072818 0.00000035</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000022 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="234">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="234">3.55586 2.81635 2.76068 2.76782 1.87187 2.39439 2.38541 2.39118 2.40619 2.83806 2.64425 2.66680 2.77608 2.59307 1.93815 2.64173 2.70494 1.93734 2.65761 2.74753 2.79781 2.93640 2.93606 2.08462 2.94135 2.07793 2.08434 2.91795 2.08780 2.08387 2.09887 2.08399 2.60306 2.06892 2.77802 2.85146 2.08826 2.08423 2.08900 2.90642 2.08464 2.07978 2.07757 2.07687 1.90806 1.91851 2.14456 2.00163 2.13640 2.11623 2.10885 2.05786 2.22999 2.02165 2.03153 2.03279 2.15011 2.10028 2.00569 1.95943 1.95665 1.86176 1.78409 1.95688 1.94730 1.82923 1.96518 1.92408 1.94740 1.91980 1.87849 1.81823 1.96622 1.82975 1.96351 1.95708 1.92296 1.92271 1.86456 1.89053 1.97441 1.85426 1.95651 1.96863 1.94415 1.82120 1.89147 1.94613 1.89086 2.14045 2.01409 2.12860 2.13454 2.16114 1.98748 2.19853 2.08851 1.99615 2.07957 2.14186 2.06171 2.09165 2.19921 1.99232 1.93131 1.93910 1.93505 1.89965 1.85516 1.90125 1.93670 1.87342 1.88324 1.92352 1.92039 1.92573 1.88987 1.85036 1.85113 1.96323 1.95222 1.94946 -0.50299 1.63015 -2.56183 -1.98044 0.17056 2.28143 1.00220 -1.12936 3.11741 0.22462 -1.86082 2.26860 -2.88052 1.31722 -0.83655 -3.12185 0.00917 -0.01949 3.11153 -0.03359 3.11440 -3.13892 0.00907 2.34163 -1.94478 0.19161 -0.82454 1.17224 -2.97456 0.00174 -3.14109 -3.11597 0.02438 -3.12914 0.00594 0.00797 -3.14013 3.13351 -0.01033 -0.00358 3.13577 -3.11677 0.02840 3.09531 -0.04514 -0.04975 3.09299 -1.61987 0.48284 2.55823 1.52543 -2.65504 -0.57965 1.58386 -0.53619 -2.63418 -0.51608 -2.63612 1.54908 -2.60371 1.55944 -0.53856 -1.48203 2.66623 0.48708 0.61984 -1.51508 2.58895 2.71417 0.57925 -1.59991 0.22955 2.34811 -1.83878 2.36123 -1.80340 0.29290 -1.83850 0.28006 2.37636 0.84562 3.00654 -1.19697 2.89460 -1.22766 0.85201 -1.19084 0.97009 3.04976 0.01412 -3.13690 -3.11622 0.01595 3.13916 -0.00002 0.00656 -3.13263 2.17436 0.06205 -2.05483 -0.97656 -3.08887 1.07743 3.12916 1.09020 -1.12044 1.05641 -0.98255 3.09000 -1.07107 -3.11004 0.96251</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">0.000019 0.000004 0.003458 0.000728</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.053060e-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="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 16 17 17 18 18 21 21 23 23 23 24 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">25 15 16 17 35 19 20 22 12 16 18 19 13 20 33 19 22 36 12 20 24 14 15 26 16 27 28 17 29 30 31 32 21 34 22 23 37 38 39 25 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.8817 1.4903 1.4609 1.4647 0.9906 1.2671 1.2623 1.2654 1.2733 1.5018 1.3993 1.4112 1.469 1.3722 1.0256 1.3979 1.4314 1.0252 1.4063 1.4539 1.4805 1.5539 1.5537 1.1031 1.5565 1.0996 1.103 1.5441 1.1048 1.1027 1.1107 1.1028 1.3775 1.0948 1.4701 1.5089 1.1051 1.1029 1.1055 1.538 1.1031 1.1006 1.0994 1.099</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">15 17 16 16 18 13 13 20 19 19 22 12 12 20 7 9 9 9 14 14 15 13 13 13 16 16 27 2 2 2 13 13 17 2 2 2 8 8 14 3 3 3 15 15 31 8 8 21 4 4 8 5 5 9 18 18 22 6 6 10 21 21 21 37 37 38 11 11 11 25 25 40 1 1 1 24 24 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">2 3 8 8 8 9 9 9 10 10 10 11 11 11 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 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">16 35 18 19 19 20 33 33 22 36 36 20 24 24 11 14 15 26 15 26 26 16 27 28 27 28 28 13 17 29 17 29 29 8 14 30 14 30 30 15 31 32 31 32 32 21 34 34 8 10 10 9 11 11 22 23 23 10 21 21 37 38 39 38 39 39 25 40 41 40 41 41 24 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">109.3239 109.9223 122.8741 114.6851 122.4065 121.2509 120.8282 117.9065 127.7691 115.8322 116.3982 116.4704 123.1921 120.3372 114.9176 112.2673 112.1076 106.671 102.2207 112.1209 111.5723 104.807 112.5967 110.2414 111.5779 109.9964 107.6297 104.1769 112.6563 104.8369 112.5007 112.1326 110.1773 110.1634 106.8314 108.3191 113.1251 106.2416 112.0998 112.794 111.3917 104.3472 108.3734 111.5049 108.3383 122.6385 115.399 121.9596 122.3004 123.8241 113.8745 125.9664 119.6628 114.3708 119.1509 122.7198 118.1273 119.8426 126.0056 114.1516 110.6559 111.1022 110.8702 108.8417 106.293 108.9334 110.9646 107.3392 107.9015 110.2096 110.0304 110.3364 108.2817 106.0181 106.0621 112.4846 111.8538 111.6955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="111">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">16 16 16 15 15 15 35 35 35 18 18 18 19 19 19 16 16 19 19 16 16 18 18 20 20 20 33 33 33 13 13 33 33 22 22 36 36 19 19 36 36 20 24 12 12 24 24 12 12 12 20 20 20 9 9 9 15 15 15 26 26 26 9 9 9 14 14 14 26 26 26 13 13 13 27 27 27 28 28 28 2 2 2 13 13 13 29 29 29 8 8 34 34 18 18 23 23 18 18 18 22 22 22 11 11 11 40 40 40 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">2 2 2 2 2 2 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">15 15 15 16 16 16 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 13 13 13 13 13 13 20 20 20 20 19 19 19 19 22 22 22 22 12 12 20 20 20 20 24 24 24 24 24 24 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">13 17 29 8 14 30 15 31 32 2 14 30 2 14 30 21 34 21 34 4 10 4 10 14 15 26 14 15 26 5 11 5 11 4 8 4 8 6 21 6 21 7 7 5 9 5 9 25 40 41 25 40 41 16 27 28 16 27 28 16 27 28 2 17 29 2 17 29 2 17 29 2 8 30 2 8 30 2 8 30 3 31 32 3 31 32 3 31 32 22 23 22 23 6 10 6 10 37 38 39 37 38 39 1 42 43 1 42 43 1 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">-28.8189 93.4007 -146.7822 -113.4709 9.7722 130.7164 57.4216 -64.7073 178.6146 12.8697 -106.6174 129.981 -165.0418 75.4711 -47.9305 -178.8691 0.5252 -1.1168 178.2774 -1.9246 178.4419 -179.847 0.5194 134.1655 -111.4275 10.9782 -47.2427 67.1643 -170.43 0.0995 -179.9713 -178.5321 1.397 -179.2867 0.3405 0.4566 -179.9163 179.5366 -0.5919 -0.2053 179.6661 -178.5779 1.627 177.348 -2.586 -2.8506 177.2153 -92.8115 27.6649 146.5761 87.401 -152.1226 -33.2115 90.7482 -30.7213 -150.9273 -29.569 -151.0385 88.7555 -149.1814 89.3491 -30.857 -84.9141 152.7639 27.9075 35.5142 -86.8078 148.3358 155.5106 33.1885 -91.6678 13.152 134.5368 -105.3542 135.2883 -103.3269 16.7821 -105.3384 16.0464 136.1554 48.4502 172.2623 -68.5811 165.8482 -70.3398 48.8169 -68.2302 55.5819 174.7385 0.8089 -179.731 -178.5461 0.914 179.8608 -0.0014 0.3759 -179.4863 124.5818 3.5553 -117.7332 -55.9529 -176.9795 61.7321 179.2879 62.4637 -64.1963 60.528 -56.2962 177.0438 -61.368 -178.1922</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="Cl"
                                 id="a1"
                                 x3="7.8632"
                                 y3="-0.4411"
                                 z3="-1.2670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.0149"
                                 y3="1.0716"
                                 z3="1.1190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.4154"
                                 y3="3.8271"
                                 z3="0.8372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.0745"
                                 y3="-2.8368"
                                 z3="0.3325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.1157"
                                 y3="0.2338"
                                 z3="-1.7924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.3529"
                                 y3="-1.3690"
                                 z3="-0.4983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.8989"
                                 y3="-1.2508"
                                 z3="2.1812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.4334"
                                 y3="-0.5351"
                                 z3="0.1785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="1.9016" y3="0.4268" z3="0.1515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-4.2034"
                                 y3="-2.0911"
                                 z3="-0.0822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="4.0712"
                                 y3="-0.5353"
                                 z3="0.1739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="3.9183"
                                 y3="-0.7234"
                                 z3="1.6453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.7553"
                                 y3="1.0450"
                                 z3="-0.4736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.2711"
                                 y3="0.0066"
                                 z3="-0.8693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.0124"
                                 y3="1.9139"
                                 z3="0.5189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.0652"
                                 y3="-0.1750"
                                 z3="0.4126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.7224"
                                 y3="3.0838"
                                 z3="-0.1521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.3592"
                                 y3="0.4796"
                                 z3="-0.0286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.8400"
                                 y3="-1.8865"
                                 z3="0.1569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.0380"
                                 y3="0.0521"
                                 z3="-0.5730">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.6632"
                                 y3="0.2804"
                                 z3="-0.2572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.1681"
                                 y3="-1.1179"
                                 z3="-0.2942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.6430"
                                 y3="1.3878"
                                 z3="-0.4777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.3111"
                                 y3="-0.9698"
                                 z3="-0.4569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.3660"
                                 y3="0.1233"
                                 z3="-0.4851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.1072"
                                 y3="1.6180"
                                 z3="-1.3380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.1504"
                                 y3="-0.9359"
                                 z3="-1.2336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.9061"
                                 y3="0.4098"
                                 z3="-1.6684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.6252"
                                 y3="2.2896"
                                 z3="1.3276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.5881"
                                 y3="-0.9304"
                                 z3="1.0485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.0048"
                                 y3="3.7496"
                                 z3="-0.6426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.4490"
                                 y3="2.7602"
                                 z3="-0.9014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.8271"
                                 y3="0.1936"
                                 z3="1.1353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.9940"
                                 y3="1.4964"
                                 z3="-0.0073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.7583"
                                 y3="4.1570"
                                 z3="1.4735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.5193"
                                 y3="-3.0568"
                                 z3="-0.1020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.1115"
                                 y3="1.2932"
                                 z3="-1.4628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.1663"
                                 y3="2.3725"
                                 z3="-0.4297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.4280"
                                 y3="1.3612"
                                 z3="0.2850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.6844"
                                 y3="-1.8751"
                                 z3="0.0361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.0787"
                                 y3="-1.2644"
                                 z3="-1.4881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.6251"
                                 y3="0.4486"
                                 z3="0.5272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.0118"
                                 y3="0.9989"
                                 z3="-1.0383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 18 Cl 1 N 5 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">357.6219999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18ClN5O6/c1-7-5-18(12(22)16-11(7)21)10-4-8(9(6-20)25-10)15-13(23)19(17-24)3-2-14/h5,8-10,15-16,20H,2-4,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,25,24,14,18,17,21,13,15,16,22,19,20,1,9,10,12,8,11,3,6,4,5,7,2/CRV:5.3,7.3,11.3,12.3,13.3,17.2,21.1,22.1,23.1,24.1/rA:43ClOOO1O1O1O1NNNNN2CCCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s7s11;s9;s13;s2s13;s2s8s14;s3s15;s8;s4s8s10;s5s9s11;s18;s6s10s21;s21;s11;s1s24;s13;s14;s14;s15;s16;s17;s17;s9;s18;s3;s10;s23;s23;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 9.316755 0.000000 10.427733 2.798677 0.000000 10.346771 4.125158 6.715408 0.000000 4.823929 5.122501 6.352753 6.393900 0.000000 14.267074 6.088221 7.291222 4.598845 9.690101 0.000000 4.618741 6.441649 8.213513 7.386569 4.601449 11.567052 0.000000 10.397994 2.340549 4.527582 2.334598 5.938701 4.063979 7.634504 0.000000 6.189190 3.139713 4.799449 5.147156 2.300008 8.472538 3.989716 4.440519 0.000000 12.236384 4.648880 6.606310 2.293526 7.867602 2.305411 9.417056 2.371076 6.607985 0.000000 4.057626 5.416988 7.040830 6.564426 2.317505 10.478968 2.286106 6.504602 2.373458 8.423485 0.000000 4.911560 5.275934 7.057509 6.488725 3.657619 10.512344 1.235684 6.521584 2.760702 8.415276 1.491234 0.000000 7.304808 2.381321 3.764335 4.870928 2.822900 7.506964 5.430293 3.617977 1.444619 5.880223 3.729852 4.197802 0.000000 8.156313 2.375037 4.337947 3.575122 3.517691 6.246456 6.133148 2.463101 2.437053 4.525799 4.498610 4.940363 1.512729 0.000000 8.411928 1.440346 2.393754 5.182292 4.236727 7.212078 6.074491 3.460450 2.451499 5.828021 4.774243 4.865648 1.526239 2.373145 0.000000 9.088905 1.433716 4.039769 2.847856 4.744372 5.496831 6.313143 1.434031 3.038460 3.710063 5.154551 5.162903 2.363889 1.518829 2.341621 0.000000 9.347751 2.397958 1.418259 6.092333 5.054117 7.186780 7.472085 4.016622 3.746625 6.237134 6.015211 6.265901 2.538438 3.191740 1.524141 3.325083 0.000000 11.328000 2.676414 3.966576 3.574823 6.715336 3.549673 8.722025 1.389105 5.264147 2.706297 7.502125 7.563806 4.176938 3.235254 3.682125 2.426024 3.708076 0.000000 10.893813 3.606519 5.927691 1.232841 6.615573 3.610756 8.024492 1.411408 5.275809 1.399246 7.042068 7.017318 4.681603 3.352038 4.750727 2.478816 5.411432 2.429487 0.000000 4.899738 4.508685 6.006002 5.941661 1.235309 9.498111 3.570170 5.553897 1.398823 7.567831 1.403710 2.509419 2.491275 3.322651 3.736775 4.226018 4.848605 6.434539 6.232320 0.000000 12.587730 3.978695 4.932038 4.094637 7.929079 2.373549 9.986197 2.413894 6.579139 2.421994 8.782992 8.846992 5.476457 4.442992 4.990050 3.688038 4.837355 1.338788 2.861991 7.711053 0.000000 13.085075 4.903072 6.309980 3.594125 8.526021 1.228193 10.367727 2.835787 7.250200 1.386618 9.269477 9.299460 6.308485 5.057257 6.036074 4.268772 6.118719 2.427894 2.492847 8.293775 1.487123 0.000000 13.652300 4.905991 5.054874 5.589084 8.931684 2.846810 11.187655 3.798641 7.631540 3.785712 9.924141 10.019119 6.407478 5.560429 5.742269 4.918458 5.214857 2.498452 4.356669 8.783674 1.494979 2.556899 0.000000 2.729286 6.831475 8.362461 7.658716 2.837604 11.670903 2.684854 7.782672 3.734345 9.587670 1.457412 2.533742 4.981467 5.681935 6.132501 6.484207 7.275142 8.801040 8.225419 2.494943 10.054329 10.481509 11.204955 0.000000 1.780877 7.612496 8.718761 8.981798 3.505095 12.806153 3.339115 8.848915 4.519761 10.806392 2.476720 3.353616 5.685914 6.649235 6.700616 7.491167 7.689009 9.742426 9.444676 3.329922 11.032673 11.602262 12.075392 1.519367 0.000000 7.063177 3.292220 3.996890 5.723550 2.481242 8.079626 5.915384 4.412648 2.066069 6.598252 3.963312 4.720648 1.095148 2.171635 2.188410 3.316440 2.627235 4.791577 5.486040 2.601011 6.021197 6.924887 6.808694 5.014561 5.533222 0.000000 7.728727 3.304952 5.424584 3.319077 3.236272 6.559051 5.857326 2.971648 2.615751 4.649278 4.184998 4.746608 2.206234 1.094844 3.349496 2.183261 4.253165 3.971518 3.432146 3.122622 5.059989 5.403891 6.287643 5.218931 6.349476 2.729244 0.000000 8.819624 2.866952 4.267945 3.988630 4.027558 5.848153 7.160659 2.576145 3.345968 4.432011 5.390807 5.961509 2.142726 1.097432 2.800946 2.167456 3.079478 2.951528 3.513500 4.108987 4.015474 4.731484 4.981212 6.482639 7.373311 2.371136 1.765263 0.000000 8.159492 2.053525 2.601624 5.878655 4.490357 8.087839 5.614942 4.319073 2.546062 6.670341 4.602825 4.474775 2.193234 3.292691 1.096212 3.125529 2.153205 4.581574 5.551393 3.800038 5.875002 6.914016 6.585035 5.980450 6.398087 2.790841 4.145966 3.854159 0.000000 8.776413 2.048202 4.833516 2.521191 4.810843 5.984804 5.611848 2.078051 2.974089 3.961831 4.757111 4.550457 2.832617 2.157873 2.949907 1.096641 4.192049 3.290477 2.603869 4.091842 4.447171 4.776442 5.766745 6.088378 7.198730 3.881207 2.398623 3.046113 3.452303 0.000000 8.936289 3.360836 2.045876 6.972456 4.839464 8.155934 7.551432 4.993091 3.912283 7.214989 5.969993 6.374396 2.814458 3.759303 2.172311 4.200045 1.094911 4.724605 6.359495 4.789048 5.821046 7.104478 6.115112 7.110978 7.332254 2.502767 4.725175 3.608167 2.531835 5.010235 0.000000 9.853885 2.668676 2.040131 5.765429 5.292737 6.423474 8.117042 3.604751 4.216619 5.638521 6.518374 6.886876 2.825573 2.995128 2.190273 3.238718 1.092756 3.100287 4.964544 5.251173 4.110412 5.407408 4.433130 7.733656 8.258376 2.833619 4.040989 2.531286 3.080943 4.261899 1.769634 0.000000 6.527510 2.974578 4.879036 5.005027 3.198989 8.486623 3.551922 4.427000 1.013802 6.562705 2.547856 2.339681 2.112391 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9.594533 2.139306 2.840556 1.094826 11.991265 12.876796 7.712283 7.131491 5.933996 7.190033 6.319715 6.915374 5.306146 8.380512 3.449069 6.432303 4.828212 1.777527 1.767883 0.000000 2.915749 7.398401 9.141335 7.823890 3.793296 12.059781 2.368167 8.228885 4.429632 9.890866 2.101539 2.652366 5.751765 6.310984 6.858801 6.970595 8.103900 9.345346 8.525264 3.329945 10.573790 10.883897 11.799174 1.096344 2.174817 5.919515 5.754945 7.180583 6.678937 6.423525 8.029002 8.558639 4.512928 9.310399 8.942077 10.272827 12.305612 11.661765 12.539770 0.000000 2.912069 7.027505 8.573431 7.546873 2.488086 11.474847 3.673728 7.729235 3.955049 9.424297 2.075786 3.384879 5.005430 5.533418 6.328423 6.522803 7.371872 8.738984 8.111649 2.595195 9.940128 10.317159 11.090984 1.097348 2.142163 4.909539 4.945788 6.217177 6.355529 6.217597 7.190065 7.691066 4.425030 8.659288 8.499013 9.861824 11.478786 10.922787 11.934899 1.750146 0.000000 2.354487 7.688170 8.726970 9.301333 4.212193 13.144725 2.933163 9.118425 4.738468 11.139024 2.759581 3.154441 5.984300 7.050046 6.797321 7.716393 7.835272 9.999806 9.755918 3.772922 11.316770 11.925107 12.344967 2.169541 1.094397 5.940849 6.851204 7.844816 6.326826 7.362313 7.498040 8.519125 4.843100 9.690751 8.316388 11.699631 12.918763 11.985581 13.087204 2.554541 3.063847 0.000000 2.356605 7.350765 8.165753 9.054277 3.088922 12.600966 4.082264 8.669208 4.317021 10.715061 2.754837 3.814547 5.286947 6.363022 6.289124 7.318954 7.105041 9.439534 9.386607 3.155380 10.727627 11.402837 11.674754 2.169052 1.094606 4.952596 6.175565 6.971471 6.023193 7.185792 6.627398 7.667102 4.783802 9.078265 7.881433 11.323843 12.134299 11.278612 12.515231 3.085677 2.489081 1.769112 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4317659 0.0725563 0.0671423</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-18.75878 -18.74499 -14.16917 -14.10117 -14.07570 -14.05759 -14.05523 -10.06927 -10.05633 -10.01629 -10.01376 -9.98848 -9.97959 -9.97209 -9.96890 -9.96876 -9.95892 -9.92984 -9.92428 -9.89411 -9.18814 -7.01387 -6.99999 -6.99957 -1.12387 -1.02408 -1.02013 -1.00670 -0.97788 -0.97285 -0.91713 -0.91270 -0.88640 -0.87089 -0.81512 -0.76392 -0.75919 -0.72921 -0.71543 -0.67337 -0.65612 -0.65525 -0.62444 -0.62238 -0.60467 -0.58605 -0.57913 -0.55786 -0.53638 -0.52768 -0.51282 -0.50253 -0.49312 -0.48925 -0.48466 -0.47026 -0.45775 -0.45158 -0.44860 -0.43558 -0.42897 -0.42277 -0.41878 -0.41320 -0.40667 -0.40110 -0.39563 -0.38862 -0.38603 -0.38541 -0.38048 -0.37040 -0.36819 -0.36182 -0.35878 -0.35520 -0.34917 -0.33653 -0.32095 -0.31696 -0.30270 -0.28787 -0.26891 -0.26862 -0.26758 -0.26353 -0.25440 -0.25171 -0.25017 -0.24056 -0.23462 -0.21599 -0.21090</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="196">-0.15630 -0.06730 -0.03890 -0.03102 -0.00641 0.01694 0.01821 0.03237 0.04299 0.04849 0.05624 0.06622 0.06797 0.07264 0.07854 0.08048 0.08735 0.09738 0.10042 0.10620 0.11040 0.12347 0.12713 0.13259 0.13741 0.14307 0.14581 0.14908 0.15908 0.16593 0.16963 0.17177 0.17509 0.17874 0.18177 0.18941 0.19505 0.19836 0.20401 0.20778 0.21777 0.22068 0.23125 0.23657 0.24245 0.24601 0.25471 0.25904 0.26603 0.27084 0.27604 0.28175 0.28935 0.29735 0.30203 0.30518 0.30975 0.31533 0.33174 0.33968 0.34385 0.34853 0.35408 0.35687 0.36391 0.36533 0.37460 0.37886 0.38350 0.38825 0.39112 0.39902 0.41095 0.41327 0.42455 0.42869 0.43991 0.44766 0.46022 0.46398 0.46921 0.48688 0.49249 0.50146 0.50736 0.51356 0.52497 0.54196 0.54511 0.54708 0.56293 0.57773 0.59213 0.60414 0.61408 0.61846 0.62396 0.63054 0.64544 0.64926 0.66728 0.67484 0.69381 0.70750 0.71495 0.71916 0.72278 0.74428 0.75384 0.77226 0.78042 0.78424 0.79996 0.80673 0.81269 0.81926 0.82641 0.83689 0.84990 0.86457 0.86657 0.87455 0.88441 0.88710 0.89744 0.91782 0.92244 0.93555 0.95141 0.96712 0.97910 0.98720 0.99534 1.01157 1.01633 1.03975 1.04356 1.04973 1.06040 1.07191 1.08982 1.09376 1.09655 1.10598 1.11262 1.12756 1.14851 1.16951 1.19256 1.20811 1.22843 1.25038 1.27049 1.28286 1.33877 1.34334 1.37996 1.44073 1.45385 1.52127 1.53466 1.63958 1.65625 1.66868 1.68839 1.70786 1.83720 5.88858 5.88952 5.89953 8.66968 22.31596 22.34654 22.39796 22.43709 22.46546 22.50227 22.54221 22.55965 22.58648 22.60732 22.62565 22.65083 22.76912 31.25312 31.43552 31.45458 31.48002 31.48876 41.44087 41.47290 41.51506 41.53492 41.55881 41.56376 217.55268</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                     <array dataType="xsd:string"
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                  </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="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                     <array dataType="xsd:string"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.9952 4.2651 0.0254</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2118</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-200.4051 -151.4136 -161.1388</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.2252 5.8684 3.1242</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-29.4193 19.5722 9.8471 1.2252 5.8684 3.1242</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-102.7796 11.3253 36.4368 -23.8921 60.2089 53.6995 -94.9193 8.6858 11.5360 29.9154</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-19600.1953 -2216.4532 -902.8424 -134.6125 225.2656 272.8679 63.1037 210.3064 23.1524 -3044.3076 -3052.9866 -474.2471 -6.5005 79.5374 69.8900</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
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                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
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                           <bond atomRefs2="a8 a16" order="S"/>
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                           <bond atomRefs2="a10 a36" order="S"/>
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                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
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                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
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                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 18 Cl 1 N 5 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">357.6219999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18ClN5O6/c1-7-5-18(12(22)16-11(7)21)10-4-8(9(6-20)25-10)15-13(23)19(17-24)3-2-14/h5,8-10,15-16,20H,2-4,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,25,24,14,18,17,21,13,15,16,22,19,20,1,9,10,12,8,11,3,6,4,5,7,2/CRV:5.3,7.3,11.3,12.3,13.3,17.2,21.1,22.1,23.1,24.1/rA:43ClOOO1O1O1O1NNNNN2CCCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s7s11;s9;s13;s2s13;s2s8s14;s3s15;s8;s4s8s10;s5s9s11;s18;s6s10s21;s21;s11;s1s24;s13;s14;s14;s15;s16;s17;s17;s9;s18;s3;s10;s23;s23;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.155191 4.183896 4.165732 8.475992 2.439113 10.193939 2.436090 6.837494 2.435545 9.197501 9.042024 5.649445 4.743413 4.975787 3.822077 4.582051 1.377480 2.898762 8.087215 0.000000 13.714030 5.071152 5.550387 3.694614 9.189485 1.265361 10.699913 2.850253 7.481363 1.431392 9.807621 9.583989 6.361647 5.172808 5.976500 4.350994 5.736908 2.455875 2.540526 8.751626 1.470064 0.000000 13.829509 5.091491 4.295115 5.674620 9.385353 2.941368 11.316267 3.831603 7.902540 3.822228 10.251247 10.156315 6.660572 5.977994 5.757660 5.081410 5.067943 2.534033 4.407609 9.094201 1.508929 2.555276 0.000000 2.778825 6.728674 8.221035 8.585219 2.832834 12.442796 2.754818 8.398316 3.747958 10.412258 1.480535 2.539592 5.016792 6.093989 5.943497 6.943623 7.048592 9.238872 9.047850 2.545662 10.580785 11.200359 11.601002 0.000000 1.881682 7.189847 8.331546 9.637686 3.416499 13.207642 3.451869 9.140223 4.514446 11.298725 2.487348 3.384906 5.687955 6.975813 6.296705 7.685411 7.302393 9.812700 9.958259 3.334679 11.174703 11.951931 12.052785 1.538012 0.000000 7.167050 3.352703 4.118399 5.331475 2.400878 8.068472 5.876478 4.411631 2.074791 6.400644 3.946125 4.625161 1.103132 2.218642 2.211609 3.398981 2.672383 4.962157 5.273456 2.509141 6.168838 6.885451 7.087845 4.970369 5.613107 0.000000 8.535909 3.273531 5.391232 2.913512 4.285228 6.849175 5.708842 3.179691 2.631010 4.703569 4.572240 4.562762 2.221865 1.099594 3.368705 2.211483 4.267602 4.386313 3.385968 3.670234 5.487957 5.678848 6.825502 5.853597 6.930606 2.787827 0.000000 9.321306 3.057823 4.247197 3.229282 4.635917 5.896244 7.091568 2.568740 3.404287 4.118630 5.623906 5.856803 2.194776 1.102987 2.904452 2.193949 3.141014 3.378283 3.080753 4.395556 4.380627 4.752807 5.567357 6.843168 7.716562 2.413751 1.777734 0.000000 7.490577 2.070029 2.841343 5.960251 3.812010 8.132484 5.674443 4.348096 2.608164 6.695583 4.365193 4.533877 2.219915 3.359188 1.104817 3.255319 2.186726 4.506255 5.614431 3.383709 5.832756 6.907048 6.494633 5.567915 5.686505 2.793570 4.176427 3.960816 0.000000 9.551530 2.088759 4.839830 2.504491 5.691155 5.970076 5.995509 2.097126 3.442380 3.909929 5.470299 4.957968 3.118219 2.220408 3.207431 1.102739 4.293058 3.271798 2.589218 4.798513 4.429786 4.750054 5.750997 6.936819 7.752336 4.137955 2.394419 3.026791 3.843201 0.000000 8.441259 3.459485 2.136714 6.567035 4.205809 7.838797 7.618046 4.765048 3.998778 6.803521 5.809705 6.407187 2.889206 3.838843 2.167732 4.217961 1.110676 4.549811 6.002117 4.468229 5.604101 6.746642 5.988812 6.759969 6.884623 2.606599 4.826915 3.745358 2.475419 5.197773 0.000000 9.608822 2.876885 2.040075 5.116742 5.007723 6.116830 8.057683 3.269335 4.194642 5.093113 6.408478 6.794215 2.764111 2.909786 2.202025 3.151453 1.102798 3.029245 4.418099 5.041360 4.005384 5.032074 4.585824 7.551053 7.974674 2.747478 3.972048 2.496633 3.110234 4.246745 1.794577 0.000000 6.549766 3.057152 5.395704 5.007813 3.231610 8.721927 3.398050 4.621855 1.025624 6.692966 2.487686 2.173949 2.180417 2.792500 2.918360 3.123060 4.395958 5.547198 5.322332 2.062084 6.889603 7.466169 8.016505 3.965797 4.759842 3.011490 2.746771 3.841154 2.931639 3.006803 4.739331 4.785020 0.000000 11.095031 2.341733 2.249423 4.460073 6.800204 4.585471 8.600302 2.114426 5.209880 3.820348 7.518157 7.431955 4.064347 3.669013 3.025067 2.697855 2.713186 1.094827 3.412444 6.408545 2.166249 3.469986 2.793515 8.874907 9.292878 4.653435 4.642126 3.603024 3.753071 3.523462 3.795435 2.556628 5.321309 0.000000 9.731181 3.118127 0.990550 6.860245 6.006852 7.365922 8.254315 4.644474 5.088415 6.673913 6.955150 7.140756 4.180356 4.832466 2.688498 4.353239 2.028585 3.979787 6.049648 5.869282 4.935407 6.325772 4.982229 8.075715 8.024843 4.487454 5.888715 4.956860 2.620376 5.177320 2.446628 2.881953 5.423238 2.902673 0.000000 13.670890 5.674198 6.933563 2.553273 9.267274 2.523248 10.323354 3.276354 7.472682 1.025194 9.625424 9.297777 6.576219 5.111336 6.635327 4.509793 6.751159 3.753838 2.062578 8.721074 3.361492 2.098759 4.641276 10.996387 11.970288 7.139658 5.201739 4.786696 7.608411 4.565078 7.731133 6.008893 7.341556 4.845210 7.692555 0.000000 14.402134 5.894868 4.862874 6.149942 9.834782 2.885870 12.077074 4.483159 8.516859 4.158652 10.881574 10.883948 7.190365 6.471716 6.400914 5.778964 5.539609 3.280195 4.905373 9.653274 2.162043 2.822449 1.105059 12.189514 12.672509 7.482030 7.300099 5.891869 7.201807 6.515211 6.359196 4.908482 8.721057 3.600541 5.635166 4.859650 0.000000 13.305504 4.769829 3.474063 6.164174 8.972422 4.022669 11.031638 4.052355 7.603315 4.601122 9.903456 9.868226 6.365444 5.936369 5.281099 5.062159 4.465626 2.654637 4.921178 8.733001 2.166029 3.486969 1.102929 11.215138 11.539637 6.757922 6.888485 5.589007 5.901714 5.816887 5.322131 4.158316 7.769368 2.455001 4.084402 5.507476 1.795785 0.000000 14.624074 5.724897 5.112122 6.151583 10.280979 2.966996 11.896739 4.461233 8.668330 4.183040 10.991330 10.784922 7.509514 6.790006 6.554360 5.731616 5.989082 3.245368 4.905621 9.906371 2.165037 2.866600 1.105453 12.376530 12.814269 8.024820 7.586058 6.471838 7.219051 6.252310 6.939996 5.595004 8.680929 3.531336 5.677180 4.895135 1.768789 1.797133 0.000000 2.956495 7.387337 9.117410 8.920353 3.835051 13.004869 2.380003 8.964736 4.430481 10.888181 2.093424 2.636475 5.788205 6.702836 6.760898 7.498074 7.959766 9.900618 9.502435 3.389654 11.236798 11.768616 12.326955 1.103147 2.180515 5.840526 6.317270 7.506236 6.406955 7.344573 7.752072 8.429421 4.446779 9.604549 8.974012 11.406177 12.944124 11.995303 13.061951 0.000000 2.960940 7.024981 8.330759 8.662814 2.501512 12.467205 3.721934 8.523374 3.957210 10.460986 2.098800 3.352732 5.031968 6.082289 6.110443 7.135545 7.055360 9.361575 9.129358 2.644089 10.665113 11.249420 11.685042 1.100571 2.176302 4.764250 5.822199 6.688100 5.869190 7.238949 6.674556 7.451090 4.387042 9.034270 8.280836 11.021525 12.184841 11.320347 12.525965 1.808884 0.000000 2.427160 7.205676 8.475361 9.808942 4.159411 13.371734 3.087096 9.272724 4.779082 11.465584 2.799249 3.257294 6.029717 7.289199 6.465643 7.795783 7.577243 9.928517 10.117600 3.813175 11.304212 12.107290 12.166731 2.206237 1.099403 6.132805 7.262604 8.125066 5.741203 7.762628 7.253989 8.328877 4.822043 9.379141 8.074803 12.150830 12.863331 11.636059 12.856320 2.531802 3.107245 0.000000 2.427543 6.842285 7.632185 9.575069 2.968499 12.852219 4.214750 8.850560 4.346334 11.062301 2.803369 3.864962 5.309588 6.722731 5.789561 7.452075 6.626925 9.396747 9.769586 3.167671 10.741253 11.606394 11.522490 2.198128 1.099033 5.116479 6.833671 7.373820 5.145902 7.667573 6.094270 7.340158 4.771783 8.801898 7.309091 11.790859 12.103967 10.946976 12.319180 3.105144 2.511083 1.819314 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5199694 0.0677411 0.0629290</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= 269 270 270 270 270 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 18145 NPrTT= 92384 LenC2= 14145 LenP2D= 43660.</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= 294 RedAO= T EigKep= 1.41D-03 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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= 263 264 264 264 265 MxSgAt= 43 MxSgA2= 43.</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">-1689.08856824601</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.06676602302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.021802222992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1686.75424103717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.312524985849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.28230616588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.528065128709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.65555465308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.373248487200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.64453012534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011024527743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.68349264407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038962518734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.70730452721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023811883138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.70848560368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001181076468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.70877517772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000289574039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.70881753171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042353990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.70901472400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000197192294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.70895013108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000064592921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.70901768024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067549155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.70902128096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003600724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.70902181172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000530760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.70902187261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.70902188760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.70902188911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.70902188918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.70902188920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-1689.70902189</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.684676601666e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.713546808018e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.967075249004e+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=953401395.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      282060 IEndB=      282060 NGot=  2818572288 MDV=  1878006934</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1878006934 LenY=  1877920057</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=  43365 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">1.17840543e+00 1.67802616e+00 9.99971823e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">17 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028887776 -0.012872256 -0.015848396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009276282 0.001813586 0.022172776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030113474 0.011744681 0.006390496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031639997 -0.029350970 0.006066995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010176514 0.004524856 -0.040501710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.051039216 -0.021931872 -0.008627675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021275318 -0.010853645 0.011462705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028519585 -0.007100651 0.000581496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025319376 -0.006815320 0.007790794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008328427 -0.001400059 0.001203388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018337626 -0.011802644 0.029189747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029183469 0.016404227 -0.025174236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014266723 0.002136707 -0.010286455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006961201 -0.003319240 -0.016950386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004321733 0.012045262 -0.012092422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014469116 -0.022498580 0.003584951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014591847 0.002379815 -0.006481543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013791572 0.014119216 -0.002734689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012601214 0.017993179 -0.000136188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039118605 0.009784133 0.032784548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020939487 -0.017021854 -0.003607118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023858864 0.043085291 0.003558238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001284383 0.001840134 -0.000228274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002402120 -0.010497799 -0.017078396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019944480 0.020370681 0.018565452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001948179 0.002801447 -0.003965374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003650204 -0.001566575 -0.000080157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005897629 0.000456298 -0.003137452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006022152 0.003532421 0.003986938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002583056 -0.010688985 0.000775624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011101684 0.001380834 -0.009679964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004667849 -0.002845864 -0.002412766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005398196 -0.003154473 0.008915551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007567148 0.004235687 0.004577780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006228459 0.007684737 0.013610362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000892951 -0.008087309 0.000534679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006021064 -0.001356614 -0.004083472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004434921 0.004610782 0.001045427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006683314 -0.000994021 0.001872182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001809473 -0.001350394 0.007810029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002324295 0.000545016 -0.004691467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001559820 0.000085680 0.005009237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002886119 0.001934451 -0.003691258</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051039216</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014436981</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">-1689.74613306785</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.74618771564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054647795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.74618760599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000109651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.74616449393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000023112061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.74615763342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006860511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.74616558128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007947861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.74616543114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000150144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.74616563757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000206436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.74616564158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.74616564248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.74616564247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.74616564247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1689.74616564</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.683090690402e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.658779513497e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.940785277924e+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=953401395.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      282060 IEndB=      282060 NGot=  2818572288 MDV=  1878006934</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1878006934 LenY=  1877920057</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=  43365 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="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                     <array dataType="xsd:string" dictRef="x:label" size="294">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="294">-100.704422 -18.831078 -18.811495 -18.797404 -18.784079 -18.758318 -18.746254 -14.159483 -14.113400 -14.078261 -14.068111 -14.058098 -10.076153 -10.054041 -10.026287 -10.017115 -9.995962 -9.991930 -9.983748 -9.978684 -9.976295 -9.965407 -9.942568 -9.931643 -9.896617 -9.183015 -7.009018 -6.995118 -6.994739 -1.094638 -1.012362 -1.003971 -0.988543 -0.962405 -0.956153 -0.918297 -0.902488 -0.889872 -0.857213 -0.794716 -0.761490 -0.753126 -0.725207 -0.723587 -0.674637 -0.653178 -0.650380 -0.621464 -0.617616 -0.603698 -0.584200 -0.572103 -0.561010 -0.527624 -0.517560 -0.504352 -0.501101 -0.493489 -0.485181 -0.477716 -0.468604 -0.457298 -0.449301 -0.443894 -0.430841 -0.425515 -0.418788 -0.414271 -0.403872 -0.402210 -0.394157 -0.388859 -0.384743 -0.383645 -0.375775 -0.369863 -0.365966 -0.365076 -0.362682 -0.358149 -0.354452 -0.343137 -0.337413 -0.320176 -0.318420 -0.310265 -0.287253 -0.273639 -0.271165 -0.267969 -0.266847 -0.264645 -0.249217 -0.248867 -0.244519 -0.232732 -0.215848 -0.210380 -0.149682 -0.077200 -0.049658 -0.042939 -0.034657 -0.002580 0.020430 0.028383 0.039971 0.047130 0.054235 0.063511 0.066819 0.070393 0.071507 0.073323 0.083637 0.087028 0.090920 0.098763 0.108082 0.115417 0.117361 0.121285 0.123599 0.128723 0.133576 0.136717 0.149244 0.159172 0.164552 0.165477 0.167766 0.174407 0.175585 0.179705 0.186872 0.191125 0.197463 0.201008 0.206286 0.218585 0.222919 0.226356 0.235743 0.237736 0.240653 0.253826 0.259955 0.262048 0.266735 0.268003 0.272799 0.281500 0.289724 0.294688 0.305472 0.312047 0.315399 0.322853 0.323683 0.334730 0.340888 0.347527 0.352065 0.358019 0.359822 0.367285 0.374759 0.376870 0.381226 0.392734 0.398202 0.412830 0.414607 0.422371 0.426485 0.438748 0.445723 0.449518 0.461231 0.468484 0.469805 0.479629 0.493978 0.508382 0.524654 0.527722 0.542766 0.547991 0.554547 0.569249 0.578919 0.599842 0.613825 0.619031 0.621079 0.634268 0.640919 0.644211 0.653575 0.679572 0.695930 0.703571 0.714348 0.718479 0.723545 0.748338 0.761636 0.765876 0.776532 0.785340 0.789889 0.807658 0.817349 0.819799 0.831461 0.836433 0.846108 0.850834 0.856964 0.868798 0.883218 0.898444 0.905788 0.913048 0.917337 0.927693 0.939420 0.953129 0.955308 0.977125 0.997109 0.997978 1.013266 1.022130 1.037069 1.054344 1.061586 1.068237 1.071067 1.090496 1.103955 1.108367 1.115534 1.121296 1.132528 1.150451 1.173479 1.208127 1.211619 1.222810 1.254362 1.280613 1.300475 1.343815 1.380476 1.418498 1.441007 1.504322 1.562076 1.632150 1.658315 1.666904 1.682852 1.705746 1.785302 5.890383 5.891434 5.905883 8.646221 22.305951 22.337181 22.385821 22.426689 22.455246 22.490856 22.543239 22.549105 22.568713 22.592144 22.619844 22.630577 22.729649 31.271692 31.422129 31.450408 31.473663 31.479113 41.453491 41.461148 41.506091 41.522458 41.546390 41.557897 217.520663</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="294">137.017135 29.116485 29.116937 29.118726 29.117537 29.117582 29.117445 22.048845 22.043910 22.044276 22.044542 22.043555 15.958866 15.958432 15.960342 15.956849 15.957889 15.958180 15.958699 15.957984 15.957470 15.954251 15.955421 15.954539 15.956296 21.398416 20.479536 20.497571 20.498119 2.478479 2.385322 2.227753 2.357137 2.569069 2.543556 2.379851 2.253978 2.069501 2.197674 2.214606 1.768170 1.668292 2.025366 1.919234 1.965816 1.792927 1.827183 1.577517 1.833770 1.736028 1.553354 1.550974 1.707257 1.512407 1.620620 1.603137 1.510685 1.529147 1.841092 1.476914 1.473201 1.383899 1.282113 1.479292 1.365490 1.417545 1.760952 1.569694 2.126108 1.655817 1.493007 1.791418 2.006303 1.931622 1.281649 1.916893 1.902793 1.282198 1.402703 1.476912 1.646240 1.555725 1.425825 2.143093 2.043111 1.579774 2.230051 2.316910 2.285666 2.336369 2.353943 2.135446 2.187087 2.241191 2.326374 2.569156 2.421104 1.786017 2.525798 1.863026 2.468877 2.214821 2.458845 1.790129 1.619606 1.944973 1.871242 2.018027 2.221274 1.605154 1.992035 1.275215 1.876384 1.651149 1.626749 1.583043 1.657207 1.491944 1.698749 1.871756 1.548619 1.640872 1.516602 1.923348 1.833936 1.586269 1.991700 1.558940 1.688564 1.594322 1.516151 1.422043 1.439307 1.699914 1.528527 1.858052 1.560496 1.804276 1.735444 1.380340 1.373725 2.065934 1.675591 2.057920 1.755730 1.247059 1.410692 1.581839 1.693215 1.654741 1.671222 1.999014 1.641005 2.119608 2.513146 1.889742 1.967951 2.029915 2.180793 2.182583 2.023812 1.792173 2.470724 2.448750 1.875374 2.185963 1.795425 2.054482 2.144710 2.351186 1.889333 2.112659 1.997372 2.081534 2.005612 2.331374 2.549400 1.896798 2.082289 2.019307 2.507412 2.938168 1.835135 2.953460 2.295264 2.230159 2.258163 2.831017 2.426899 2.205141 2.311076 2.491684 2.407220 2.268984 2.544148 2.339057 2.281064 2.622741 2.369903 2.626086 2.543300 2.759917 2.723358 2.650096 2.878705 2.688162 2.689780 2.628048 2.683205 2.650776 2.647928 2.937646 2.764316 2.777282 2.796091 2.755882 2.922685 2.901522 2.846668 2.643191 2.808654 2.578424 2.926046 2.810398 2.999284 2.996043 2.926292 2.905374 2.892390 2.956575 2.854438 2.974646 2.889115 2.900633 2.988101 2.897959 2.668454 2.695807 2.815091 2.885712 2.929306 2.803761 2.755820 2.859619 2.908050 2.805582 2.971794 3.364823 2.904009 3.038953 2.701396 3.227353 3.274901 3.109167 3.681500 3.544514 3.506280 3.473916 3.906271 5.094993 4.974901 4.754802 5.170474 5.168427 5.171103 16.519067 16.531011 16.558448 34.764172 57.402619 57.396817 57.402491 57.411152 57.409279 57.405864 57.397302 57.402017 57.380900 57.390927 57.395988 57.375008 57.397922 80.082757 80.067353 80.074694 80.074366 80.074987 105.849991 105.845079 105.845479 105.843305 105.843401 105.843299 561.714576</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.683090690402D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT26274.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-18T10:01:30.000+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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">Cl O O O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">0.013955 -0.216041 -0.386702 -0.241643 -0.243888 -0.218876 -0.172293 -0.143601 -0.416238 -0.387257 -0.200242 0.075119 -0.162230 -0.508593 -0.153565 -0.087867 -0.387008 -0.210981 0.191785 0.315332 0.196043 0.080023 -0.767973 -0.354523 -0.614264 0.290066 0.299403 0.249008 0.250199 0.288001 0.217812 0.226452 0.347081 0.297214 0.342135 0.360576 0.244436 0.219269 0.250197 0.273869 0.279559 0.277856 0.288396</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-18.75832 -18.74625 -14.15948 -14.11340 -14.07826 -14.06811 -14.05810 -10.07615 -10.05404 -10.02629 -10.01711 -9.99596 -9.99193 -9.98375 -9.97868 -9.97629 -9.96541 -9.94257 -9.93164 -9.89662 -9.18301 -7.00902 -6.99512 -6.99474 -1.09464 -1.01236 -1.00397 -0.98854 -0.96241 -0.95615 -0.91830 -0.90249 -0.88987 -0.85721 -0.79472 -0.76149 -0.75313 -0.72521 -0.72359 -0.67464 -0.65318 -0.65038 -0.62146 -0.61762 -0.60370 -0.58420 -0.57210 -0.56101 -0.52762 -0.51756 -0.50435 -0.50110 -0.49349 -0.48518 -0.47772 -0.46860 -0.45730 -0.44930 -0.44389 -0.43084 -0.42551 -0.41879 -0.41427 -0.40387 -0.40221 -0.39416 -0.38886 -0.38474 -0.38364 -0.37578 -0.36986 -0.36597 -0.36508 -0.36268 -0.35815 -0.35445 -0.34314 -0.33741 -0.32018 -0.31842 -0.31027 -0.28725 -0.27364 -0.27117 -0.26797 -0.26685 -0.26465 -0.24922 -0.24887 -0.24452 -0.23273 -0.21585 -0.21038</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="196">-0.14968 -0.07720 -0.04966 -0.04294 -0.03466 -0.00258 0.02043 0.02838 0.03997 0.04713 0.05423 0.06351 0.06682 0.07039 0.07151 0.07332 0.08364 0.08703 0.09092 0.09876 0.10808 0.11542 0.11736 0.12129 0.12360 0.12872 0.13358 0.13672 0.14924 0.15917 0.16455 0.16548 0.16777 0.17441 0.17559 0.17970 0.18687 0.19112 0.19746 0.20101 0.20629 0.21859 0.22292 0.22636 0.23574 0.23774 0.24065 0.25383 0.25995 0.26205 0.26674 0.26800 0.27280 0.28150 0.28972 0.29469 0.30547 0.31205 0.31540 0.32285 0.32368 0.33473 0.34089 0.34753 0.35207 0.35802 0.35982 0.36729 0.37476 0.37687 0.38123 0.39273 0.39820 0.41283 0.41461 0.42237 0.42648 0.43875 0.44572 0.44952 0.46123 0.46848 0.46980 0.47963 0.49398 0.50838 0.52465 0.52772 0.54277 0.54799 0.55455 0.56925 0.57892 0.59984 0.61382 0.61903 0.62108 0.63427 0.64092 0.64421 0.65357 0.67957 0.69593 0.70357 0.71435 0.71848 0.72354 0.74834 0.76164 0.76588 0.77653 0.78534 0.78989 0.80766 0.81735 0.81980 0.83146 0.83643 0.84611 0.85083 0.85696 0.86880 0.88322 0.89844 0.90579 0.91305 0.91734 0.92769 0.93942 0.95313 0.95531 0.97712 0.99711 0.99798 1.01327 1.02213 1.03707 1.05434 1.06159 1.06824 1.07107 1.09050 1.10396 1.10837 1.11553 1.12130 1.13253 1.15045 1.17348 1.20813 1.21162 1.22281 1.25436 1.28061 1.30048 1.34381 1.38048 1.41850 1.44101 1.50432 1.56208 1.63215 1.65831 1.66690 1.68285 1.70575 1.78530 5.89038 5.89143 5.90588 8.64622 22.30595 22.33718 22.38582 22.42669 22.45525 22.49086 22.54324 22.54910 22.56871 22.59214 22.61984 22.63058 22.72965 31.27169 31.42213 31.45041 31.47366 31.47911 41.45349 41.46115 41.50609 41.52246 41.54639 41.55790 217.52066</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">Cl O O O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.034416 -0.251133 -0.434018 -0.277128 -0.264028 -0.244510 -0.222031 -0.180596 -0.387334 -0.397631 -0.186319 0.043442 -0.156378 -0.516450 -0.106474 -0.029960 -0.358809 -0.227205 0.205869 0.332487 0.224930 0.088947 -0.769289 -0.335574 -0.569771 0.277178 0.296650 0.249897 0.252837 0.280618 0.231059 0.237165 0.357695 0.329970 0.349201 0.358973 0.244097 0.226369 0.243060 0.272512 0.277068 0.279142 0.289888</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.69823649e-01 1.41305147e+00 -1.47535329e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.4650 3.5916 -0.0375</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3563</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-214.5413 -153.4522 -158.9008</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.2532 -1.0727 8.2501</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-38.9099 22.1793 16.7306 -4.2532 -1.0727 8.2501</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-109.0232 -6.0587 22.4215 -57.6744 -10.9722 42.8675 -90.0664 -11.4137 19.4937 31.3256</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-22098.9483 -1976.4252 -683.1425 -631.9394 -110.1893 -136.8542 179.8365 35.7613 119.1867 -3262.4233 -3185.8195 -437.3934 216.5583 -25.1835 -34.3231</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">-1689.7461656</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.725E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.002E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-28.9285505,16.4897425,12.438808,-3.1621686,-0.7975149,6.1337536</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H18Cl1N5O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9698236 1.4130515 -0.0147535</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="8.15694082"
                        y3="0.90210699"
                        z3="-0.49812357">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001707 0.000004218 -0.000001368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000002950 0.000010171 0.000011851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000004746 0.000006175 -0.000004936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000000391 0.000000153 0.000007639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000005898 -0.000009896 0.000009373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000003284 -0.000003055 0.000005797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000292 0.000006016 0.000002125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000502 -0.000002746 0.000000034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000003013 0.000003921 -0.000009338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000198 0.000000018 0.000005723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000003227 -0.000000546 0.000010026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000937 0.000002140 0.000003306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000010445 -0.000018152 0.000013775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000097 0.000004802 0.000013867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000362 0.000006299 -0.000016045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004283 -0.000009922 -0.000012183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005041 -0.000003021 -0.000007659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002359 -0.000000026 0.000005098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004364 -0.000002171 0.000006694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002238 0.000007111 -0.000029753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002016 0.000000057 0.000001505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000006420 0.000001243 -0.000005800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001818 -0.000001896 -0.000005132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001890 0.000003776 0.000004426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004043 -0.000006640 -0.000005473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000013770 -0.000004040 0.000007406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000439 -0.000001659 0.000004195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003228 -0.000001742 0.000001602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002161 0.000000461 -0.000004054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000474 0.000004667 0.000007884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000369 -0.000003166 -0.000006966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000575 -0.000005534 -0.000004188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000003110 0.000005575 0.000001861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001138 0.000001655 -0.000004962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000000790 0.000000796 -0.000004894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000001088 -0.000003076 0.000007336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000001252 -0.000004605 -0.000002432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000000057 0.000000885 -0.000005942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000001109 0.000003147 -0.000000595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000000728 0.000002578 0.000002950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000000560 -0.000003228 0.000000772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000001776 0.000007497 -0.000001442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000002103 0.000001760 -0.000002084</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.74309719"
                        y3="0.74695567"
                        z3="1.05636821"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.56228588"
                        y3="3.34642563"
                        z3="0.03870022"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.52265929"
                        y3="-2.80870415"
                        z3="-0.14174757"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.50032411"
                        y3="0.72633309"
                        z3="-1.68299137"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-6.71416424"
                        y3="-0.72910231"
                        z3="-0.39608295"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.94975847"
                        y3="-1.71281453"
                        z3="1.94446271"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.6530424"
                        y3="-0.49163946"
                        z3="0.20770031"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.99605105"
                        y3="-0.16178652"
                        z3="-0.11476925"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-4.60653419"
                        y3="-1.72357726"
                        z3="-0.24932271"/>
                  <atom elementType="N"
                        id="a11"
                        x3="4.32977409"
                        y3="-0.54294294"
                        z3="0.11278952"/>
                  <atom elementType="N"
                        id="a12"
                        x3="3.97330927"
                        y3="-1.21888935"
                        z3="1.29340008"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.79026885"
                        y3="0.37991001"
                        z3="-0.75564739"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.34405724"
                        y3="-0.67653092"
                        z3="-0.8640874"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.12304514"
                        y3="1.49227572"
                        z3="0.09958797"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.17008848"
                        y3="-0.50900318"
                        z3="0.44445645"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.67003917"
                        y3="2.50169943"
                        z3="-0.75853195"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.42255439"
                        y3="0.6737639"
                        z3="0.29519813"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.22103515"
                        y3="-1.75422361"
                        z3="-0.06576535"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.24349665"
                        y3="0.06208612"
                        z3="-0.64077097"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.78602482"
                        y3="0.68018896"
                        z3="0.09934569"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.4728611"
                        y3="-0.58532265"
                        z3="-0.1970068"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.61675945"
                        y3="1.93676659"
                        z3="0.18743462"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.72516635"
                        y3="-0.43656623"
                        z3="-0.37047931"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.38724566"
                        y3="0.85455206"
                        z3="0.13956381"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.10044629"
                        y3="0.75930163"
                        z3="-1.74395546"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.04133363"
                        y3="-1.70084373"
                        z3="-0.97068668"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.97934274"
                        y3="-0.46571241"
                        z3="-1.74075611"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.85417831"
                        y3="2.02380594"
                        z3="0.73483693"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.98175426"
                        y3="-1.32546609"
                        z3="1.16136021"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.05363358"
                        y3="3.1119467"
                        z3="-1.33947701"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.3406971"
                        y3="1.98958835"
                        z3="-1.46854842"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.93152835"
                        y3="-0.70262851"
                        z3="0.75427133"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.86814871"
                        y3="1.58518546"
                        z3="0.54135144"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.04118707"
                        y3="3.83319405"
                        z3="0.72623349"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.05081918"
                        y3="-2.62575956"
                        z3="-0.44857416"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.19417965"
                        y3="2.08831831"
                        z3="-0.74249724"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.98136989"
                        y3="2.82154051"
                        z3="0.36037235"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.35804144"
                        y3="1.86235412"
                        z3="1.00412944"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.2711523"
                        y3="-1.31868485"
                        z3="0.00461841"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.70325751"
                        y3="-0.43970058"
                        z3="-1.47082787"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.45900422"
                        y3="0.88539444"
                        z3="1.23618868"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.89552839"
                        y3="1.75220514"
                        z3="-0.26082047"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">357.6219999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H18ClN5O6/c1-7-5-18(12(22)16-11(7)21)10-4-8(9(6-20)25-10)15-13(23)19(17-24)3-2-14/h5,8-10,15-16,20H,2-4,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,25,24,14,18,17,21,13,15,16,22,19,20,1,9,10,12,8,11,3,6,4,5,7,2/CRV:5.3,7.3,11.3,12.3,13.3,17.2,21.1,22.1,23.1,24.1/rA:43ClOOO1O1O1O1NNNNN2CCCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s7s11;s9;s13;s2s13;s2s8s14;s3s15;s8;s4s8s10;s5s9s11;s18;s6s10s21;s21;s11;s1s24;s13;s14;s14;s15;s16;s17;s17;s9;s18;s3;s10;s23;s23;s23;s24;s24;s25;s25;/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-KIMIK2102</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000125188</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H18ClN5O6)]</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="Cl"
                        id="a1"
                        x3="8.15694"
                        y3="0.90211"
                        z3="-0.49812"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.7431"
                        y3="0.74696"
                        z3="1.05637"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.56229"
                        y3="3.34643"
                        z3="0.0387"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.52266"
                        y3="-2.8087"
                        z3="-0.14175"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.50032"
                        y3="0.72633"
                        z3="-1.68299"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-6.71416"
                        y3="-0.7291"
                        z3="-0.39608"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.94976"
                        y3="-1.71282"
                        z3="1.94446"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.65304"
                        y3="-0.49164"
                        z3="0.2077"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.99605"
                        y3="-0.16179"
                        z3="-0.11477"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-4.60653"
                        y3="-1.72358"
                        z3="-0.24932"/>
                  <atom elementType="N"
                        id="a11"
                        x3="4.32977"
                        y3="-0.54294"
                        z3="0.11279"/>
                  <atom elementType="N"
                        id="a12"
                        x3="3.97331"
                        y3="-1.21889"
                        z3="1.2934"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.79027"
                        y3="0.37991"
                        z3="-0.75565"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.34406"
                        y3="-0.67653"
                        z3="-0.86409"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.12305"
                        y3="1.49228"
                        z3="0.09959"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.17009"
                        y3="-0.5090"
                        z3="0.44446"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.67004"
                        y3="2.5017"
                        z3="-0.75853"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.42255"
                        y3="0.67376"
                        z3="0.2952"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.22104"
                        y3="-1.75422"
                        z3="-0.06577"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.2435"
                        y3="0.06209"
                        z3="-0.64077"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.78603"
                        y3="0.68019"
                        z3="0.09935"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.47286"
                        y3="-0.58532"
                        z3="-0.19701"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.61676"
                        y3="1.93677"
                        z3="0.18744"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.72517"
                        y3="-0.43657"
                        z3="-0.37048"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.38725"
                        y3="0.85455"
                        z3="0.13956"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.10045"
                        y3="0.7593"
                        z3="-1.74396"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.04133"
                        y3="-1.70084"
                        z3="-0.97069"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.97934"
                        y3="-0.46571"
                        z3="-1.74076"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.85418"
                        y3="2.02381"
                        z3="0.73484"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.98175"
                        y3="-1.32547"
                        z3="1.16136"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.05363"
                        y3="3.11195"
                        z3="-1.33948"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.3407"
                        y3="1.98959"
                        z3="-1.46855"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.93153"
                        y3="-0.70263"
                        z3="0.75427"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.86815"
                        y3="1.58519"
                        z3="0.54135"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.04119"
                        y3="3.83319"
                        z3="0.72623"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.05082"
                        y3="-2.62576"
                        z3="-0.44857"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.19418"
                        y3="2.08832"
                        z3="-0.7425"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.98137"
                        y3="2.82154"
                        z3="0.36037"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.35804"
                        y3="1.86235"
                        z3="1.00413"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.27115"
                        y3="-1.31869"
                        z3="0.00462"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.70326"
                        y3="-0.4397"
                        z3="-1.47083"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.4590"
                        y3="0.88539"
                        z3="1.23619"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.89553"
                        y3="1.75221"
                        z3="-0.26082"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
               </bondArray>
               <formula concise="C 13 H 18 Cl 1 N 5 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">357.6219999999998</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/C13H18ClN5O6/c1-7-5-18(12(22)16-11(7)21)10-4-8(9(6-20)25-10)15-13(23)19(17-24)3-2-14/h5,8-10,15-16,20H,2-4,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,25,24,14,18,17,21,13,15,16,22,19,20,1,9,10,12,8,11,3,6,4,5,7,2/CRV:5.3,7.3,11.3,12.3,13.3,17.2,21.1,22.1,23.1,24.1/rA:43ClOOO1O1O1O1NNNNN2CCCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s7s11;s9;s13;s2s13;s2s8s14;s3s15;s8;s4s8s10;s5s9s11;s18;s6s10s21;s21;s11;s1s24;s13;s14;s14;s15;s16;s17;s17;s9;s18;s3;s10;s23;s23;s23;s24;s24;s25;s25;/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-27207.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=000125188-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000125188</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">35 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="43">3 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000504 0.000083 0.092289 0.026284</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.881452e-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">2345.1574135867</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">684</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">98</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">98</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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="Cl"
                                 id="a1"
                                 x3="8.156941"
                                 y3="0.902107"
                                 z3="-0.498124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.743097"
                                 y3="0.746956"
                                 z3="1.056368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.562286"
                                 y3="3.346426"
                                 z3="0.0387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.522659"
                                 y3="-2.808704"
                                 z3="-0.141748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.500324"
                                 y3="0.726333"
                                 z3="-1.682991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.714164"
                                 y3="-0.729102"
                                 z3="-0.396083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.949758"
                                 y3="-1.712815"
                                 z3="1.944463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.653042"
                                 y3="-0.491639"
                                 z3="0.2077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.996051"
                                 y3="-0.161787"
                                 z3="-0.114769">
                              <property dictRef="g:atomicType">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 18 Cl 1 N 5 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">357.6219999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18ClN5O6/c1-7-5-18(12(22)16-11(7)21)10-4-8(9(6-20)25-10)15-13(23)19(17-24)3-2-14/h5,8-10,15-16,20H,2-4,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,25,24,14,18,17,21,13,15,16,22,19,20,1,9,10,12,8,11,3,6,4,5,7,2/CRV:5.3,7.3,11.3,12.3,13.3,17.2,21.1,22.1,23.1,24.1/rA:43ClOOO1O1O1O1NNNNN2CCCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s7s11;s9;s13;s2s13;s2s8s14;s3s15;s8;s4s8s10;s5s9s11;s18;s6s10s21;s21;s11;s1s24;s13;s14;s14;s15;s16;s17;s17;s9;s18;s3;s10;s23;s23;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.686506 2.793569 4.176427 3.960816 0.000000 9.551529 2.088759 4.839830 2.504491 5.691154 5.970076 5.995509 2.097126 3.442380 3.909930 5.470299 4.957968 3.118219 2.220408 3.207431 1.102739 4.293058 3.271798 2.589218 4.798513 4.429786 4.750054 5.750997 6.936818 7.752336 4.137955 2.394419 3.026790 3.843201 0.000000 8.441259 3.459485 2.136715 6.567035 4.205809 7.838797 7.618046 4.765048 3.998778 6.803521 5.809705 6.407186 2.889207 3.838843 2.167732 4.217961 1.110677 4.549811 6.002118 4.468229 5.604102 6.746643 5.988812 6.759969 6.884623 2.606599 4.826916 3.745358 2.475419 5.197773 0.000000 9.608822 2.876884 2.040075 5.116741 5.007722 6.116830 8.057683 3.269334 4.194642 5.093113 6.408478 6.794214 2.764111 2.909786 2.202024 3.151452 1.102798 3.029244 4.418099 5.041360 4.005384 5.032073 4.585823 7.551053 7.974675 2.747477 3.972048 2.496632 3.110234 4.246745 1.794577 0.000000 6.549766 3.057152 5.395704 5.007812 3.231609 8.721927 3.398050 4.621854 1.025624 6.692966 2.487686 2.173949 2.180416 2.792499 2.918361 3.123059 4.395957 5.547197 5.322332 2.062085 6.889603 7.466168 8.016505 3.965796 4.759842 3.011490 2.746770 3.841153 2.931639 3.006802 4.739331 4.785020 0.000000 11.095031 2.341734 2.249423 4.460073 6.800204 4.585470 8.600302 2.114425 5.209880 3.820347 7.518157 7.431955 4.064347 3.669013 3.025067 2.697855 2.713187 1.094826 3.412444 6.408546 2.166249 3.469986 2.793515 8.874907 9.292879 4.653434 4.642126 3.603024 3.753071 3.523462 3.795436 2.556628 5.321309 0.000000 9.731181 3.118126 0.990550 6.860245 6.006852 7.365922 8.254315 4.644473 5.088415 6.673913 6.955150 7.140756 4.180355 4.832466 2.688497 4.353239 2.028585 3.979786 6.049648 5.869282 4.935407 6.325773 4.982228 8.075714 8.024843 4.487453 5.888715 4.956859 2.620375 5.177320 2.446628 2.881953 5.423238 2.902674 0.000000 13.670890 5.674199 6.933564 2.553273 9.267274 2.523249 10.323354 3.276355 7.472681 1.025195 9.625424 9.297776 6.576219 5.111336 6.635327 4.509793 6.751159 3.753838 2.062578 8.721074 3.361492 2.098759 4.641277 10.996387 11.970289 7.139658 5.201739 4.786696 7.608411 4.565079 7.731134 6.008893 7.341556 4.845210 7.692555 0.000000 14.402135 5.894868 4.862874 6.149942 9.834782 2.885869 12.077074 4.483159 8.516860 4.158652 10.881574 10.883948 7.190366 6.471716 6.400914 5.778965 5.539610 3.280196 4.905373 9.653275 2.162042 2.822449 1.105059 12.189514 12.672509 7.482030 7.300100 5.891869 7.201807 6.515211 6.359197 4.908482 8.721057 3.600540 5.635166 4.859650 0.000000 13.305505 4.769829 3.474063 6.164174 8.972422 4.022669 11.031638 4.052355 7.603316 4.601122 9.903457 9.868226 6.365444 5.936369 5.281099 5.062160 4.465627 2.654638 4.921178 8.733002 2.166029 3.486970 1.102929 11.215138 11.539637 6.757922 6.888486 5.589006 5.901714 5.816887 5.322132 4.158316 7.769369 2.455002 4.084402 5.507477 1.795785 0.000000 14.624074 5.724896 5.112122 6.151583 10.280978 2.966995 11.896738 4.461233 8.668329 4.183040 10.991330 10.784921 7.509513 6.790005 6.554359 5.731616 5.989082 3.245368 4.905621 9.906371 2.165036 2.866600 1.105453 12.376529 12.814269 8.024819 7.586058 6.471837 7.219050 6.252310 6.939996 5.595003 8.680929 3.531336 5.677180 4.895135 1.768788 1.797133 0.000000 2.956496 7.387336 9.117410 8.920353 3.835050 13.004868 2.380004 8.964736 4.430480 10.888181 2.093424 2.636475 5.788204 6.702835 6.760898 7.498073 7.959765 9.900617 9.502435 3.389653 11.236798 11.768616 12.326955 1.103147 2.180515 5.840525 6.317270 7.506235 6.406955 7.344572 7.752072 8.429421 4.446779 9.604549 8.974012 11.406176 12.944124 11.995303 13.061950 0.000000 2.960939 7.024982 8.330760 8.662814 2.501513 12.467205 3.721934 8.523374 3.957211 10.460986 2.098800 3.352732 5.031968 6.082289 6.110443 7.135545 7.055361 9.361576 9.129358 2.644089 10.665114 11.249421 11.685043 1.100572 2.176303 4.764251 5.822199 6.688101 5.869191 7.238949 6.674557 7.451091 4.387043 9.034271 8.280836 11.021526 12.184842 11.320348 12.525965 1.808883 0.000000 2.427161 7.205676 8.475361 9.808942 4.159411 13.371734 3.087097 9.272723 4.779082 11.465584 2.799249 3.257293 6.029717 7.289198 6.465643 7.795783 7.577243 9.928516 10.117600 3.813175 11.304212 12.107290 12.166730 2.206236 1.099403 6.132805 7.262604 8.125066 5.741203 7.762627 7.253989 8.328876 4.822043 9.379141 8.074803 12.150829 12.863331 11.636059 12.856319 2.531802 3.107245 0.000000 2.427544 6.842284 7.632185 9.575069 2.968499 12.852218 4.214750 8.850559 4.346334 11.062301 2.803368 3.864961 5.309587 6.722731 5.789561 7.452074 6.626925 9.396746 9.769586 3.167670 10.741253 11.606394 11.522489 2.198128 1.099034 5.116479 6.833670 7.373820 5.145902 7.667572 6.094270 7.340157 4.771783 8.801898 7.309090 11.790858 12.103967 10.946975 12.319179 3.105143 2.511083 1.819314 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H18ClN5O6</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="Cl"
                                 id="a1"
                                 x3="7.748723"
                                 y3="0.661116"
                                 z3="-0.337618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.156039"
                                 y3="0.489367"
                                 z3="1.187798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.916903"
                                 y3="3.219673"
                                 z3="0.53169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.008925"
                                 y3="-2.832302"
                                 z3="-0.479045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.09206"
                                 y3="0.747816"
                                 z3="-1.532127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-7.154193"
                                 y3="-0.647385"
                                 z3="-0.446811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.480644"
                                 y3="-2.190276"
                                 z3="1.731027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.090263"
                                 y3="-0.581523"
                                 z3="0.180715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.565553"
                                 y3="-0.31156"
                                 z3="-0.097409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-5.068754"
                                 y3="-1.697851"
                                 z3="-0.437393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="3.890032"
                                 y3="-0.770298"
                                 z3="0.074873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="3.51649"
                                 y3="-1.591859"
                                 z3="1.153443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.373123"
                                 y3="0.337752"
                                 z3="-0.65828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.783399"
                                 y3="-0.66957"
                                 z3="-0.90784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.271948"
                                 y3="1.338368"
                                 z3="0.34003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.608556"
                                 y3="-0.66277"
                                 z3="0.411913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.041239"
                                 y3="2.471469"
                                 z3="-0.373104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.834746"
                                 y3="0.577679"
                                 z3="0.425591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.684647"
                                 y3="-1.782956"
                                 z3="-0.260633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.818692"
                                 y3="-0.045591"
                                 z3="-0.589162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.197323"
                                 y3="0.639977"
                                 z3="0.233358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.910534"
                                 y3="-0.558693"
                                 z3="-0.230981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.001056"
                                 y3="1.890737"
                                 z3="0.491195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.288463"
                                 y3="-0.629692"
                                 z3="-0.390537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.976997"
                                 y3="0.565975"
                                 z3="0.289009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.693586"
                                 y3="0.840544"
                                 z3="-1.586399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.419873"
                                 y3="-1.678133"
                                 z3="-1.152289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.41205"
                                 y3="-0.328445"
                                 z3="-1.74749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.46902"
                                 y3="1.76318"
                                 z3="1.040832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.439412"
                                 y3="-1.57257"
                                 z3="1.011652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.303325"
                                 y3="3.138914"
                                 z3="-0.866664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.721162"
                                 y3="2.074701"
                                 z3="-1.1454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.487483"
                                 y3="-0.963453"
                                 z3="0.690527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.261432"
                                 y3="1.435245"
                                 z3="0.792384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.386999"
                                 y3="3.597608"
                                 z3="1.278386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.531879"
                                 y3="-2.554988"
                                 z3="-0.756542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.57301"
                                 y3="2.179107"
                                 z3="-0.409286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.347187"
                                 y3="2.730061"
                                 z3="0.781785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.745586"
                                 y3="1.722571"
                                 z3="1.290833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.814527"
                                 y3="-1.566022"
                                 z3="-0.138593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.268947"
                                 y3="-0.483497"
                                 z3="-1.48118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.046954"
                                 y3="0.446652"
                                 z3="1.379676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.505578"
                                 y3="1.51994"
                                 z3="0.014074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 18 Cl 1 N 5 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">357.6219999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18ClN5O6/c1-7-5-18(12(22)16-11(7)21)10-4-8(9(6-20)25-10)15-13(23)19(17-24)3-2-14/h5,8-10,15-16,20H,2-4,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,25,24,14,18,17,21,13,15,16,22,19,20,1,9,10,12,8,11,3,6,4,5,7,2/CRV:5.3,7.3,11.3,12.3,13.3,17.2,21.1,22.1,23.1,24.1/rA:43ClOOO1O1O1O1NNNNN2CCCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s7s11;s9;s13;s2s13;s2s8s14;s3s15;s8;s4s8s10;s5s9s11;s18;s6s10s21;s21;s11;s1s24;s13;s14;s14;s15;s16;s17;s17;s9;s18;s3;s10;s23;s23;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5199693 0.0677411 0.0629290</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= 18145 NPrTT= 92384 LenC2= 14145 LenP2D= 43660.</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= 294 RedAO= T EigKep= 1.41D-03 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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= 261 263 263 263 264 MxSgAt= 43 MxSgA2= 43.</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">-1689.13235630466</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.10935649276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.022999811892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1686.85283163467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.256524858096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.23815849707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.385326862404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.66607717411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.427918677038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.61427024862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.051806925491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.72177665065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107506402028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.74288063279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021103982144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.74516015466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002279521866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.74589638806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000736233404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.74597538548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078997414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.74598706486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011679384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.74600065012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013585263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.74600815653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007506402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.74605072407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042567543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.74604773404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002990026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.74605160976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003875715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.74605151481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000094952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.74605165279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.74605168359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.74605168715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.74605168738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.74605168749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1689.74605168746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</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">-1689.74605169</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.683091145837e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.658780335602e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.940785724491e+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=953401879.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      282544 IEndB=      282544 NGot=  2818572288 MDV=  1878006450</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1878006450 LenY=  1877919573</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=  43365 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=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 2818571560 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=953132235.</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= 43365 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 5.08D+02 1.42D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 3.54D+02 3.84D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 1.02D+00 1.00D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 8.01D-04 2.83D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">107 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 1.69D-07 3.56D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 1.49D-11 4.24D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 3.31D-15 7.63D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 639 with 132 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 212.62 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">306.794 -9.459 188.734 0.373 -5.547 142.331</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">500.725 -31.731 360.388 9.261 -48.132 294.396</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">PT3904.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-18T10:09:54.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="98">-100.70442 -18.83109 -18.81147 -18.79742 -18.78407 -18.75831 -18.74625 -14.15949 -14.11340 -14.07827 -14.06810 -14.05809 -10.07615 -10.05404 -10.02628 -10.01711 -9.99594 -9.99192 -9.98374 -9.97868 -9.97629 -9.96541 -9.94257 -9.93163 -9.89662 -9.18302 -7.00902 -6.99512 -6.99474 -1.09464 -1.01236 -1.00396 -0.98853 -0.96241 -0.95615 -0.91830 -0.90249 -0.88987 -0.85721 -0.79472 -0.76148 -0.75312 -0.72521 -0.72359 -0.67464 -0.65318 -0.65038 -0.62146 -0.61761 -0.60370 -0.58420 -0.57210 -0.56101 -0.52762 -0.51756 -0.50435 -0.50109 -0.49348 -0.48518 -0.47771 -0.46860 -0.45730 -0.44930 -0.44389 -0.43084 -0.42552 -0.41879 -0.41427 -0.40387 -0.40221 -0.39416 -0.38886 -0.38474 -0.38364 -0.37577 -0.36986 -0.36596 -0.36508 -0.36268 -0.35815 -0.35445 -0.34313 -0.33741 -0.32017 -0.31842 -0.31026 -0.28725 -0.27364 -0.27116 -0.26797 -0.26685 -0.26465 -0.24922 -0.24887 -0.24451 -0.23274 -0.21584 -0.21037</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="196">-0.14969 -0.07720 -0.04965 -0.04293 -0.03465 -0.00258 0.02042 0.02840 0.03998 0.04713 0.05424 0.06351 0.06682 0.07039 0.07151 0.07332 0.08364 0.08704 0.09091 0.09877 0.10808 0.11543 0.11737 0.12130 0.12360 0.12873 0.13358 0.13672 0.14925 0.15917 0.16455 0.16548 0.16777 0.17441 0.17558 0.17971 0.18687 0.19113 0.19748 0.20102 0.20630 0.21858 0.22294 0.22637 0.23576 0.23776 0.24067 0.25383 0.25996 0.26205 0.26672 0.26797 0.27280 0.28153 0.28971 0.29467 0.30548 0.31205 0.31540 0.32285 0.32368 0.33474 0.34091 0.34757 0.35208 0.35802 0.35983 0.36729 0.37479 0.37688 0.38124 0.39273 0.39821 0.41284 0.41462 0.42239 0.42651 0.43875 0.44573 0.44951 0.46123 0.46848 0.46982 0.47964 0.49399 0.50838 0.52466 0.52774 0.54278 0.54799 0.55455 0.56926 0.57892 0.59983 0.61383 0.61903 0.62108 0.63426 0.64092 0.64420 0.65358 0.67958 0.69592 0.70357 0.71435 0.71851 0.72355 0.74834 0.76164 0.76589 0.77654 0.78534 0.78991 0.80767 0.81736 0.81980 0.83148 0.83646 0.84610 0.85084 0.85698 0.86881 0.88324 0.89846 0.90579 0.91306 0.91736 0.92771 0.93941 0.95314 0.95533 0.97714 0.99713 0.99800 1.01330 1.02216 1.03708 1.05434 1.06159 1.06825 1.07109 1.09051 1.10399 1.10837 1.11555 1.12131 1.13252 1.15046 1.17349 1.20813 1.21160 1.22285 1.25438 1.28062 1.30048 1.34383 1.38049 1.41850 1.44101 1.50433 1.56202 1.63215 1.65831 1.66691 1.68283 1.70576 1.78530 5.89039 5.89142 5.90589 8.64622 22.30596 22.33718 22.38583 22.42670 22.45525 22.49086 22.54325 22.54911 22.56871 22.59215 22.61983 22.63058 22.72966 31.27169 31.42213 31.45041 31.47367 31.47911 41.45348 41.46114 41.50610 41.52248 41.54640 41.55790 217.52066</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">Cl O O O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.034403 -0.251042 -0.434013 -0.277144 -0.264083 -0.244559 -0.222041 -0.180514 -0.387438 -0.397565 -0.186376 0.043433 -0.156006 -0.516792 -0.106304 -0.030169 -0.358867 -0.227287 0.205865 0.332626 0.224912 0.089008 -0.769258 -0.335407 -0.569792 0.277065 0.296735 0.249946 0.252780 0.280625 0.231032 0.237151 0.357693 0.330011 0.349214 0.358957 0.244093 0.226369 0.243047 0.272485 0.277009 0.279140 0.289864</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">Cl O O O O O O N N N N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.034403 -0.251042 -0.084798 -0.277144 -0.264083 -0.244559 -0.222041 -0.180514 -0.029744 -0.038608 -0.186376 0.043433 0.121059 0.029890 0.146476 0.250455 0.109316 0.102724 0.205865 0.332626 0.224912 0.089008 -0.055749 0.214087 -0.000789</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.00013125e+00 1.38096623e+00 1.75964911e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.06794168e+02 -9.45945876e+00 1.88734103e+02 3.72760176e-01 -5.54736113e+00 1.42330869e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-14.2796 -13.3349 -4.4169 -0.8515 -0.0014 -0.0007 0.0003 11.1661 21.9461</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="123">-13.3367 10.2024 21.9200 23.1185 40.6622 50.7374 57.2883 67.8091 80.6125 103.1433 117.4439 122.8304 129.7862 148.9548 157.2206 165.8922 194.0415 201.6472 217.1806 241.9096 267.1455 276.4877 294.4874 311.3387 317.4725 326.1037 348.4148 366.5217 379.7278 416.0002 433.6695 444.8160 456.2239 465.6260 523.7646 533.4915 556.9309 608.6419 655.1012 688.0125 696.3299 702.4987 703.8935 711.3460 713.6427 716.2118 743.1166 756.2019 777.3347 792.8317 806.0057 830.0603 840.4724 898.8992 916.5389 928.6923 951.4897 955.1660 961.7216 989.9565 1015.0332 1034.6558 1045.0843 1052.0152 1055.2683 1059.0315 1068.6891 1084.0269 1094.9178 1131.1290 1142.2180 1162.5062 1193.7321 1210.6158 1225.6138 1234.5926 1246.1774 1253.8945 1259.1359 1267.1413 1280.8652 1298.0640 1322.1476 1324.4454 1337.1958 1342.0069 1358.7828 1371.2165 1373.1024 1377.8942 1380.3201 1382.6494 1404.8597 1415.6679 1435.4115 1452.9955 1455.4153 1463.3395 1468.0514 1472.5766 1494.3833 1613.4676 1626.2222 1650.5271 1657.1207 2968.3567 2987.0581 3041.2161 3044.1942 3045.9932 3054.3459 3066.1737 3067.4924 3068.6533 3078.1235 3100.2634 3120.4626 3122.7070 3143.2202 3158.1503 3492.0751 3524.0892 3566.7410</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">5.5991 6.2805 6.2811 5.8032 6.1321 9.8098 4.3725 5.7643 5.9107 2.4096 1.6112 3.6479 5.2718 5.3363 4.1529 5.3403 3.6653 5.6126 8.1877 7.1653 4.4139 4.0623 4.3737 6.0373 1.4227 2.9800 4.1766 6.6665 9.4594 3.2249 6.5776 3.7125 10.7369 6.3612 3.5276 3.8724 5.6346 4.7773 3.6794 2.1374 2.4483 2.5240 2.6056 5.3984 6.6019 5.7257 4.2470 2.2072 2.3114 2.6875 3.9600 3.5258 3.9570 2.7216 2.3685 2.9610 3.0197 1.3801 3.2839 2.1621 1.7649 2.9712 2.1958 2.2368 1.9023 2.4770 2.7335 2.6785 3.5125 4.9959 2.1243 1.3230 1.5210 1.7115 2.0093 2.9789 1.4882 1.9170 2.0611 1.1896 1.4963 1.4933 1.2942 1.2289 1.2712 1.7303 1.2691 1.6565 1.6807 1.3498 1.6544 3.1757 1.2641 2.9603 1.1230 1.0456 1.0926 1.0797 1.0900 1.0803 1.9056 5.2922 11.1540 9.6877 5.9048 1.0674 1.0364 1.0800 1.0730 1.0592 1.0878 1.0973 1.0855 1.0557 1.0959 1.1006 1.1049 1.1017 1.0961 1.1129 1.0777 1.0770 1.0663</array>
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                        y3="1.752205"
                        z3="-0.26082"/>
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                  <bond atomRefs2="a2 a16" order="S"/>
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                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
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                  <bond atomRefs2="a8 a18" order="S"/>
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                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">357.6219999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H18ClN5O6/c1-7-5-18(12(22)16-11(7)21)10-4-8(9(6-20)25-10)15-13(23)19(17-24)3-2-14/h5,8-10,15-16,20H,2-4,6H2,1H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
