<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000240115</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.87868"
                        y3="2.51025"
                        z3="1.74104"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.30756"
                        y3="3.32272"
                        z3="-0.18118"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.75939"
                        y3="-2.7276"
                        z3="0.96131"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.98773"
                        y3="-3.31381"
                        z3="-0.97498"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.11752"
                        y3="0.22408"
                        z3="-0.76876"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.70184"
                        y3="-1.83872"
                        z3="-0.28404"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.43299"
                        y3="2.41244"
                        z3="0.61513"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.10061"
                        y3="-2.54211"
                        z3="-0.04281"/>
                  <atom elementType="N"
                        id="a9"
                        x3="3.36953"
                        y3="-0.6766"
                        z3="-0.43864"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.42323"
                        y3="0.23665"
                        z3="-0.05704"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.89451"
                        y3="0.0105"
                        z3="0.0079"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.93249"
                        y3="0.11957"
                        z3="1.38597"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.10803"
                        y3="-0.80534"
                        z3="-0.96237"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.77552"
                        y3="1.6163"
                        z3="-0.64365"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.03143"
                        y3="1.05858"
                        z3="0.19539"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.3149"
                        y3="-1.2779"
                        z3="-0.11811"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.43872"
                        y3="0.91666"
                        z3="0.06284"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.93539"
                        y3="-0.3729"
                        z3="-0.2188"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.05835"
                        y3="-1.4665"
                        z3="-0.27141"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.31224"
                        y3="2.09586"
                        z3="0.25366"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.01805"
                        y3="0.27026"
                        z3="1.43363"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.7293"
                        y3="-0.87305"
                        z3="1.81676"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.47492"
                        y3="0.86651"
                        z3="2.05122"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.06205"
                        y3="-0.41822"
                        z3="-1.35143"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.51171"
                        y3="-1.06771"
                        z3="-1.84247"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.39181"
                        y3="-1.72153"
                        z3="-0.42885"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.78478"
                        y3="1.60808"
                        z3="-1.0827"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.82203"
                        y3="2.41172"
                        z3="0.11043"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.10194"
                        y3="1.92581"
                        z3="-1.45083"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.46948"
                        y3="-2.48103"
                        z3="-0.43142"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.00399"
                        y3="2.95454"
                        z3="-0.37693"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.31248"
                        y3="2.45221"
                        z3="1.29842"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.37625"
                        y3="1.92792"
                        z3="-0.00941"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
               </bondArray>
               <formula concise="C11H13N3O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.13419999999985</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/C11H13N3O6/c1-6-7(12(15)16)5-8(13(17)18)9(11(2,3)4)10(6)14(19)20/h5H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,12,13,14,19,17,18,16,11,15,10,9,8,7,5,6,3,4,1,2/E:(2,3,4)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:33O1O1O1O1O1O1NNNCC3CCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s10;s10;s10;s10;s7s11;s8s11;s15;s9s17;s16s18;s17;s12;s12;s12;s13;s13;s13;s14;s14;s14;s19;s20;s20;s20;/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-27074.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=000240115.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000240115</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 3 4 5 6 7 8 9 10 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 17 17 18 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">7 7 8 8 9 9 15 16 18 11 12 13 14 15 16 21 22 23 24 25 26 27 28 29 17 19 18 20 19 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.2149 1.2159 1.2152 1.2154 1.2164 1.2186 1.4916 1.4904 1.4823 1.5467 1.5347 1.5409 1.54 1.411 1.4184 1.097 1.101 1.0999 1.1006 1.095 1.0975 1.1007 1.097 1.0959 1.4206 1.3946 1.4103 1.4799 1.4028 1.1063 1.109 1.1039 1.1088</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 2 3 3 4 5 5 6 11 11 11 12 12 13 10 10 15 10 10 10 21 21 22 10 10 10 24 24 25 10 10 10 27 27 28 7 7 11 8 8 11 15 15 18 9 9 17 16 16 18 17 17 17 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">2 15 15 4 16 16 6 18 18 12 13 14 13 14 14 15 16 16 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 11 17 17 11 19 19 18 20 20 17 19 19 18 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">125.769 116.6225 117.5879 125.9575 117.1957 116.7993 124.9512 118.9122 116.1308 106.1015 111.4102 111.905 110.6943 110.5231 106.2807 123.0629 122.2064 114.7307 111.0228 112.0515 112.2613 106.826 106.9837 107.3867 110.7975 113.0943 113.191 105.7957 103.9644 109.3596 110.7944 113.4175 113.1388 103.9299 105.7772 109.1208 120.482 115.1742 124.2953 123.4077 114.2018 122.3443 117.3126 119.5444 123.1263 123.8954 116.0773 120.0092 120.4024 120.3886 119.2084 112.307 112.2966 114.5273 106.7541 104.4229 105.8569</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">1 1 2 2 3 3 4 4 5 5 6 6 12 12 13 13 14 14 11 11 11 13 13 13 14 14 14 11 11 11 12 12 12 14 14 14 11 11 11 12 12 12 13 13 13 10 10 16 16 10 10 15 15 7 7 11 11 8 8 11 11 15 15 20 20 15 15 15 18 18 18 9 9 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">15 15 15 15 16 16 16 16 18 18 18 18 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">11 17 11 17 11 19 11 19 17 19 17 19 15 16 15 16 15 16 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 7 17 7 17 8 19 8 19 18 20 18 20 18 30 18 30 9 19 9 19 31 32 33 31 32 33 16 30 16 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">68.2812 -109.2933 -113.2761 69.1494 -56.6731 120.9036 125.6796 -56.7436 -21.5295 160.0249 159.3046 -19.141 -89.8696 90.1423 149.5824 -30.4057 30.752 -149.2361 179.867 -60.7753 60.1676 -59.1224 60.2353 -178.8218 58.3551 177.7128 -61.3444 -155.7224 -37.1343 87.9471 86.4662 -154.9457 -29.8643 -33.5832 85.0049 -149.9137 155.5369 -88.0338 36.9449 -86.4481 29.9812 154.9599 33.7124 150.1417 -84.8796 12.4041 -170.2531 -167.607 9.7358 -12.9529 169.6634 167.0581 -10.3256 174.655 -3.9074 -2.8148 178.6228 -173.4177 6.3056 4.1879 -176.0888 177.5067 -4.1056 -3.9867 174.4011 -52.7846 67.5466 -171.675 128.7405 -110.9282 9.8501 -178.0218 2.2517 3.4681 -176.2584</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">175</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10731 NPrTT= 55737 LenC2= 9664 LenP2D= 31882.</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= 226 RedAO= T EigKep= 2.08D-04 NBF= 226</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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 24 out of a maximum of 175</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="93">0.00114 0.00210 0.00303 0.00353 0.00563 0.00634 0.00966 0.01058 0.01482 0.01584 0.01780 0.01843 0.02043 0.02121 0.02693 0.03023 0.03169 0.04974 0.05007 0.05432 0.05587 0.05726 0.05782 0.05802 0.06253 0.06702 0.07247 0.07380 0.08806 0.09368 0.09496 0.13878 0.14701 0.15636 0.15966 0.15990 0.15995 0.16002 0.16004 0.16014 0.16022 0.16090 0.16124 0.16269 0.16951 0.17738 0.22458 0.23961 0.24639 0.24858 0.25013 0.25041 0.25116 0.25257 0.25605 0.25915 0.27211 0.28329 0.28789 0.29327 0.30908 0.31225 0.32591 0.32677 0.33051 0.33220 0.33248 0.33463 0.33581 0.33611 0.33717 0.33874 0.33966 0.34014 0.34133 0.34232 0.34262 0.34881 0.35989 0.40893 0.41831 0.44399 0.45537 0.46204 0.57834 0.65365 0.66444 0.89677 0.94455 0.96549 0.97267 0.97400 0.97685</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.24483589D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00133137 0.00000130 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000118 0.00000015 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="165">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="165">2.43401 2.42773 2.43440 2.43090 2.43700 2.43745 2.82312 2.81782 2.81211 2.95753 2.95371 2.95737 2.95800 2.70093 2.70332 2.08885 2.08244 2.08511 2.08493 2.08877 2.07616 2.08488 2.07809 2.08699 2.69481 2.64873 2.68028 2.86435 2.65072 2.06538 2.08651 2.08197 2.07707 2.17974 2.04176 2.06003 2.17900 2.04645 2.05498 2.16870 2.06621 2.04786 1.90559 1.94415 1.96438 1.91363 1.89880 1.83571 2.16944 2.15598 1.95687 1.89649 1.93959 1.93901 1.89497 1.89093 1.90172 1.88461 1.95418 1.98454 1.87377 1.85284 1.90772 1.87736 1.98427 1.96288 1.85024 1.87614 1.90619 2.09324 1.96958 2.21986 2.15884 1.95872 2.16452 2.00765 2.11827 2.15679 2.13615 2.02311 2.12387 2.08535 2.10688 2.09087 1.92924 1.94697 1.94255 1.88250 1.86351 1.89607 1.24440 -1.86515 -1.95601 1.21762 -0.99256 2.10040 2.22479 -0.96543 -0.46850 2.68388 2.70285 -0.42795 -1.59151 1.59909 2.57574 -0.51683 0.51889 -2.57369 3.13892 -1.06028 1.06026 -1.00989 1.07410 -3.08855 0.98899 3.07297 -1.08968 -2.90968 -0.85058 1.32238 1.26228 -2.96180 -0.78885 -0.77670 1.28241 -2.82783 2.90035 -1.33987 0.83788 -1.26855 0.77441 2.95217 0.78052 2.82348 -1.28195 0.16624 -3.01242 -3.01945 0.08507 -0.22656 2.96935 2.95874 -0.12854 3.12193 0.01236 0.01520 -3.09438 -3.02087 0.10599 0.07190 -3.08442 3.06900 -0.08400 -0.10541 3.02477 -1.57773 0.51676 2.63767 1.59869 -2.59001 -0.46910 -3.10740 0.04879 0.04490 -3.08209</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="165">0.00003 0.00003 0.00012 -0.00008 -0.00009 0.00010 -0.00007 -0.00001 -0.00005 0.00004 0.00003 0.00006 0.00001 0.00003 0.00011 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00001 -0.00010 -0.00001 0.00004 -0.00002 0.00003 0.00002 -0.00002 0.00000 0.00003 -0.00003 -0.00003 0.00002 0.00000 -0.00003 -0.00003 0.00006 -0.00007 0.00003 0.00006 0.00004 0.00002 -0.00008 0.00004 0.00003 -0.00007 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00006 -0.00001 -0.00003 0.00000 -0.00002 0.00013 -0.00016 0.00003 0.00006 -0.00006 -0.00001 0.00006 -0.00012 0.00006 -0.00008 0.00012 -0.00004 0.00002 -0.00001 -0.00001 0.00001 -0.00005 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 -0.00004 0.00003 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 -0.00004 -0.00003 -0.00004 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00004 0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="165">0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00001 0.00003 0.00002 -0.00005 0.00009 -0.00003 0.00000 0.00004 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00005 -0.00005 0.00000 -0.00004 0.00004 0.00001 0.00004 -0.00005 0.00004 -0.00001 -0.00003 -0.00004 -0.00002 0.00006 0.00003 0.00004 -0.00007 0.00003 0.00000 -0.00001 0.00004 0.00002 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00006 0.00012 0.00001 -0.00006 -0.00002 0.00004 -0.00002 0.00004 0.00001 -0.00006 -0.00001 0.00009 -0.00008 -0.00002 0.00003 -0.00003 -0.00001 0.00001 -0.00008 0.00007 0.00002 -0.00003 0.00001 0.00000 -0.00005 0.00004 -0.00003 -0.00008 0.00014 -0.00011 0.00011 -0.00003 0.00010 0.00041 0.00015 0.00046 0.00041 0.00022 0.00046 0.00026 -0.00099 -0.00076 -0.00110 -0.00087 -0.00016 -0.00059 -0.00015 -0.00059 -0.00009 -0.00053 -0.00017 -0.00016 -0.00016 -0.00021 -0.00019 -0.00020 -0.00025 -0.00023 -0.00024 -0.00071 -0.00073 -0.00071 -0.00067 -0.00069 -0.00067 -0.00070 -0.00072 -0.00069 -0.00026 -0.00023 -0.00024 -0.00024 -0.00022 -0.00022 -0.00022 -0.00019 -0.00020 0.00035 0.00000 0.00075 0.00039 -0.00002 0.00020 -0.00041 -0.00019 -0.00063 -0.00053 -0.00030 -0.00020 0.00012 0.00002 -0.00007 -0.00018 0.00023 -0.00001 0.00012 -0.00012 0.00219 0.00197 0.00198 0.00231 0.00209 0.00210 -0.00005 0.00006 0.00018 0.00029</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="165">0.00006 0.00008 0.00019 -0.00007 -0.00011 0.00016 -0.00028 -0.00016 -0.00028 -0.00030 0.00013 0.00018 -0.00011 -0.00013 0.00017 -0.00001 0.00001 0.00005 0.00002 -0.00005 0.00001 0.00006 -0.00005 0.00002 -0.00009 -0.00001 -0.00022 0.00005 0.00014 -0.00004 0.00008 0.00001 -0.00001 -0.00005 0.00013 -0.00009 -0.00009 0.00001 0.00011 -0.00015 -0.00014 0.00030 -0.00035 0.00006 0.00048 0.00025 -0.00003 -0.00041 0.00004 0.00003 -0.00004 0.00003 0.00012 -0.00024 -0.00001 0.00012 -0.00002 0.00001 -0.00015 0.00006 0.00012 -0.00014 0.00010 -0.00021 0.00062 -0.00028 -0.00027 0.00012 -0.00001 0.00011 -0.00012 0.00000 0.00002 0.00003 -0.00004 0.00021 -0.00030 0.00012 -0.00040 0.00059 -0.00017 0.00007 0.00000 -0.00006 0.00012 -0.00032 0.00010 0.00008 -0.00016 0.00019 0.00080 0.00100 0.00064 0.00084 -0.00166 -0.00154 -0.00193 -0.00181 -0.00076 -0.00168 -0.00092 -0.00184 0.00015 -0.00074 0.00004 -0.00085 0.00019 -0.00069 0.00085 0.00093 0.00082 0.00086 0.00094 0.00084 0.00049 0.00057 0.00047 -0.00009 -0.00002 0.00004 0.00014 0.00021 0.00027 0.00028 0.00034 0.00041 0.00264 0.00253 0.00278 0.00249 0.00238 0.00264 0.00255 0.00244 0.00270 -0.00067 -0.00090 0.00013 -0.00010 0.00096 0.00082 0.00016 0.00003 -0.00014 -0.00082 0.00008 -0.00060 -0.00005 -0.00010 0.00007 0.00002 -0.00093 0.00004 -0.00024 0.00073 -0.00079 -0.00082 -0.00074 -0.00153 -0.00156 -0.00148 0.00079 0.00084 -0.00012 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="165">0.00007 0.00006 0.00019 -0.00006 -0.00006 0.00015 -0.00025 -0.00014 -0.00033 -0.00021 0.00011 0.00017 -0.00007 -0.00010 0.00018 -0.00001 0.00001 0.00004 0.00003 -0.00005 0.00000 0.00005 -0.00003 0.00003 -0.00007 0.00001 -0.00024 0.00002 0.00012 -0.00005 0.00010 0.00006 -0.00006 -0.00005 0.00009 -0.00004 -0.00009 0.00005 0.00006 -0.00011 -0.00015 0.00027 -0.00039 0.00004 0.00054 0.00028 0.00001 -0.00048 0.00007 0.00003 -0.00005 0.00007 0.00014 -0.00025 -0.00003 0.00010 -0.00003 0.00001 -0.00021 0.00018 0.00013 -0.00020 0.00008 -0.00016 0.00059 -0.00023 -0.00026 0.00006 -0.00003 0.00020 -0.00019 -0.00003 0.00004 0.00000 -0.00005 0.00021 -0.00038 0.00019 -0.00039 0.00056 -0.00016 0.00007 -0.00005 -0.00002 0.00010 -0.00041 0.00024 -0.00003 -0.00005 0.00016 0.00090 0.00141 0.00079 0.00130 -0.00124 -0.00132 -0.00147 -0.00155 -0.00175 -0.00244 -0.00203 -0.00271 0.00000 -0.00133 -0.00012 -0.00144 0.00010 -0.00122 0.00068 0.00077 0.00066 0.00066 0.00075 0.00064 0.00025 0.00034 0.00023 -0.00080 -0.00076 -0.00067 -0.00053 -0.00048 -0.00039 -0.00042 -0.00038 -0.00029 0.00238 0.00229 0.00254 0.00225 0.00217 0.00242 0.00233 0.00225 0.00249 -0.00031 -0.00091 0.00088 0.00029 0.00094 0.00102 -0.00024 -0.00016 -0.00077 -0.00134 -0.00022 -0.00080 0.00007 -0.00009 0.00000 -0.00016 -0.00070 0.00003 -0.00012 0.00061 0.00140 0.00115 0.00125 0.00078 0.00053 0.00062 0.00074 0.00090 0.00006 0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="165">2.43408 2.42780 2.43459 2.43084 2.43693 2.43760 2.82287 2.81767 2.81177 2.95733 2.95382 2.95754 2.95794 2.70082 2.70350 2.08885 2.08244 2.08515 2.08496 2.08872 2.07616 2.08493 2.07806 2.08702 2.69474 2.64874 2.68004 2.86438 2.65084 2.06534 2.08661 2.08203 2.07700 2.17969 2.04185 2.05998 2.17891 2.04650 2.05504 2.16859 2.06606 2.04813 1.90520 1.94419 1.96492 1.91391 1.89882 1.83524 2.16951 2.15601 1.95682 1.89657 1.93973 1.93876 1.89494 1.89103 1.90169 1.88462 1.95398 1.98473 1.87390 1.85264 1.90780 1.87720 1.98486 1.96264 1.84998 1.87620 1.90617 2.09344 1.96939 2.21983 2.15889 1.95873 2.16447 2.00787 2.11789 2.15698 2.13577 2.02366 2.12371 2.08541 2.10683 2.09085 1.92933 1.94656 1.94280 1.88246 1.86346 1.89623 1.24530 -1.86374 -1.95522 1.21892 -0.99380 2.09908 2.22332 -0.96699 -0.47026 2.68144 2.70083 -0.43066 -1.59152 1.59777 2.57563 -0.51827 0.51899 -2.57491 3.13960 -1.05951 1.06092 -1.00923 1.07485 -3.08792 0.98924 3.07332 -1.08945 -2.91048 -0.85133 1.32171 1.26175 -2.96229 -0.78925 -0.77712 1.28203 -2.82811 2.90273 -1.33758 0.84043 -1.26630 0.77658 2.95458 0.78285 2.82573 -1.27946 0.16593 -3.01332 -3.01858 0.08536 -0.22562 2.97037 2.95849 -0.12870 3.12116 0.01102 0.01497 -3.09517 -3.02080 0.10590 0.07190 -3.08458 3.06830 -0.08397 -0.10553 3.02538 -1.57633 0.51792 2.63891 1.59947 -2.58948 -0.46848 -3.10666 0.04969 0.04497 -3.08187</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000158 0.000039 0.007025 0.001331</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">-6.059707e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 3 4 5 6 7 8 9 10 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 17 17 18 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">7 7 8 8 9 9 15 16 18 11 12 13 14 15 16 21 22 23 24 25 26 27 28 29 17 19 18 20 19 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.288 1.2847 1.2882 1.2864 1.2896 1.2898 1.4939 1.4911 1.4881 1.5651 1.563 1.565 1.5653 1.4293 1.4305 1.1054 1.102 1.1034 1.1033 1.1053 1.0987 1.1033 1.0997 1.1044 1.426 1.4016 1.4183 1.5157 1.4027 1.093 1.1041 1.1017 1.0991</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 2 3 3 4 5 5 6 11 11 11 12 12 13 10 10 15 10 10 10 21 21 22 10 10 10 24 24 25 10 10 10 27 27 28 7 7 11 8 8 11 15 15 18 9 9 17 16 16 18 17 17 17 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">2 15 15 4 16 16 6 18 18 12 13 14 13 14 14 15 16 16 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 11 17 17 11 19 19 18 20 20 17 19 19 18 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">124.8899 116.9843 118.0308 124.8475 117.253 117.7418 124.2572 118.3852 117.3336 109.1822 111.3916 112.5508 109.643 108.7933 105.1787 124.2996 123.5286 112.1207 108.6609 111.1304 111.0969 108.5738 108.3425 108.9603 107.9802 111.9665 113.706 107.359 106.1598 109.3042 107.5647 113.69 112.4647 106.0109 107.4948 109.2167 119.9335 112.8486 127.1884 123.6927 112.2267 124.0177 115.0301 121.3679 123.5747 122.3925 115.9156 121.689 119.4816 120.7151 119.798 110.5372 111.5532 111.3 107.859 106.7713 108.6367</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">1 1 2 2 3 3 4 4 5 5 6 6 12 12 13 13 14 14 11 11 11 13 13 13 14 14 14 11 11 11 12 12 12 14 14 14 11 11 11 12 12 12 13 13 13 10 10 16 16 10 10 15 15 7 7 11 11 8 8 11 11 15 15 20 20 15 15 15 18 18 18 9 9 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">15 15 15 15 16 16 16 16 18 18 18 18 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">11 17 11 17 11 19 11 19 17 19 17 19 15 16 15 16 15 16 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 7 17 7 17 8 19 8 19 18 20 18 20 18 30 18 30 9 19 9 19 31 32 33 31 32 33 16 30 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">71.2989 -106.8654 -112.0713 69.7645 -56.8697 120.3439 127.4711 -55.3153 -26.8433 153.7751 154.8621 -24.5195 -91.187 91.6213 147.5793 -29.6124 29.7299 -147.4617 179.8469 -60.7496 60.7481 -57.8624 61.5411 -176.9612 56.665 176.0685 -62.4338 -166.7124 -48.7344 75.7666 72.3231 -169.6989 -45.1979 -44.5014 73.4766 -162.0224 166.178 -76.7688 48.0072 -72.6826 44.3706 169.1466 44.7204 161.7735 -73.4504 9.5249 -172.5987 -173.0019 4.8744 -12.981 170.1312 169.5231 -7.3647 178.8736 0.7082 0.8707 -177.2948 -173.0832 6.0728 4.1198 -176.7242 175.8406 -4.8131 -6.0395 173.3068 -90.397 29.6084 151.1272 91.5982 -148.3965 -26.8776 -178.0409 2.7953 2.5728</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="O"
                                 id="a1"
                                 x3="-0.878677"
                                 y3="2.510251"
                                 z3="1.741037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.30756"
                                 y3="3.322717"
                                 z3="-0.181175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.759394"
                                 y3="-2.727596"
                                 z3="0.961308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.987729"
                                 y3="-3.313815"
                                 z3="-0.974981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.117523"
                                 y3="0.224078"
                                 z3="-0.768756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.701841"
                                 y3="-1.838722"
                                 z3="-0.28404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.432993"
                                 y3="2.412435"
                                 z3="0.615126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.100605"
                                 y3="-2.542113"
                                 z3="-0.042805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="3.369527"
                                 y3="-0.676598"
                                 z3="-0.438643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.423231"
                                 y3="0.236646"
                                 z3="-0.057036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.894509"
                                 y3="0.010502"
                                 z3="0.007895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.932487"
                                 y3="0.119571"
                                 z3="1.385969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.108026"
                                 y3="-0.805337"
                                 z3="-0.962369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.775521"
                                 y3="1.616296"
                                 z3="-0.643645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.031429"
                                 y3="1.058577"
                                 z3="0.195392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.314895"
                                 y3="-1.277896"
                                 z3="-0.118109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.43872"
                                 y3="0.916657"
                                 z3="0.062843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.935389"
                                 y3="-0.372897"
                                 z3="-0.218796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.058349"
                                 y3="-1.466503"
                                 z3="-0.27141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.312242"
                                 y3="2.095864"
                                 z3="0.253663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.01805"
                                 y3="0.27026"
                                 z3="1.433633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.729303"
                                 y3="-0.873053"
                                 z3="1.816762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.474919"
                                 y3="0.866506"
                                 z3="2.051216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.062049"
                                 y3="-0.41822"
                                 z3="-1.351428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.511705"
                                 y3="-1.067712"
                                 z3="-1.842471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.391809"
                                 y3="-1.72153"
                                 z3="-0.42885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.784784"
                                 y3="1.608075"
                                 z3="-1.082696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.822031"
                                 y3="2.411717"
                                 z3="0.110434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.101936"
                                 y3="1.925805"
                                 z3="-1.450829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.469479"
                                 y3="-2.481028"
                                 z3="-0.431423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.003991"
                                 y3="2.954538"
                                 z3="-0.376927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.312478"
                                 y3="2.452208"
                                 z3="1.298416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.376247"
                                 y3="1.927918"
                                 z3="-0.009407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                        </bondArray>
                        <formula concise="C11H13N3O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.13419999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13N3O6/c1-6-7(12(15)16)5-8(13(17)18)9(11(2,3)4)10(6)14(19)20/h5H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,12,13,14,19,17,18,16,11,15,10,9,8,7,5,6,3,4,1,2/E:(2,3,4)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:33O1O1O1O1O1O1NNNCC3CCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s10;s10;s10;s10;s7s11;s8s11;s15;s9s17;s16s18;s17;s12;s12;s12;s13;s13;s13;s14;s14;s14;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.163602 0.000000 5.368303 6.326087 0.000000 6.427160 6.718357 2.165256 0.000000 6.040502 5.433983 6.800269 6.214726 0.000000 6.632922 6.536538 5.671514 4.964410 2.159371 0.000000 1.214857 1.215912 5.319690 5.968761 5.235574 5.998140 0.000000 5.362623 5.919822 1.215175 1.215408 5.950435 4.859675 5.042432 0.000000 5.740579 5.438913 5.698446 5.121353 1.216425 1.218551 5.011159 4.859929 0.000000 3.284508 3.743703 3.203816 3.938155 6.579374 6.471104 3.024385 3.077506 5.876707 0.000000 3.041838 3.369128 3.025591 3.467826 5.076344 4.962992 2.520121 2.561423 4.342062 1.546722 0.000000 3.171681 4.427903 3.108512 4.598294 7.372679 7.116049 3.478347 3.532952 6.608969 1.534702 2.462588 0.000000 4.824057 5.049129 3.035527 3.284552 7.301078 6.921149 4.471951 2.809222 6.499966 1.540877 2.550816 2.530012 0.000000 3.175513 3.035883 4.741074 5.254710 7.033348 7.350012 2.775929 4.523131 6.562088 1.540017 2.557594 2.526689 2.465046 0.000000 2.307524 2.320139 4.257791 4.639641 4.280436 4.700651 1.491575 3.781958 3.815197 2.600893 1.411020 3.329265 3.830243 2.982281 0.000000 4.257268 4.601051 2.313730 2.309091 4.724997 4.059092 3.764322 1.490388 3.746901 2.596661 1.418379 3.326703 2.955955 3.834999 2.382715 0.000000 3.275089 2.982979 4.931101 4.986143 2.889154 3.582479 2.458796 4.292135 2.553031 3.923194 2.503616 4.636104 4.968825 4.329948 1.420626 2.814955 0.000000 4.480229 4.323170 4.537474 4.214906 2.328206 2.296356 3.750031 3.735469 1.482336 4.404007 2.864735 5.149176 5.116243 5.131282 2.417795 2.427538 1.410301 0.000000 4.859690 4.981012 3.324098 2.844997 3.530434 2.669599 4.249260 2.422866 2.448155 3.881761 2.464388 4.603185 4.274722 4.933636 2.765592 1.394587 2.436362 1.402833 0.000000 3.544850 2.925340 6.351752 6.454766 2.794273 4.207265 2.786968 5.765956 3.046914 5.096855 3.833065 5.717957 6.266977 5.188495 2.506286 4.292123 1.479859 2.541656 3.812926 0.000000 3.868814 5.068810 3.783088 5.275401 8.428535 8.185043 4.255761 4.312864 7.679730 2.183271 3.443358 1.097008 2.779546 2.769616 4.307315 4.303260 5.663324 6.211893 5.629684 6.693113 0.000000 3.857110 5.240332 2.260941 4.096856 7.400515 6.834142 4.184662 2.982685 6.505473 2.199143 2.723810 1.100985 2.805635 3.500371 3.739208 3.120415 4.863302 5.114001 4.365656 6.055982 1.764886 0.000000 2.312163 3.964087 3.823277 5.370725 7.198975 7.136108 2.936275 4.229935 6.537440 2.200937 2.721323 1.099925 3.503938 2.813329 3.124541 3.737664 4.390070 5.112719 4.829234 5.259223 1.765834 1.773625 0.000000 5.317249 5.427733 3.998023 4.240003 8.225415 7.964617 5.004996 3.872153 7.491879 2.188612 3.473452 3.009730 1.100630 2.509057 4.618457 4.037485 5.834425 6.103620 5.337023 7.037650 2.869234 3.467061 3.968311 0.000000 5.320726 5.185945 3.344004 2.849565 6.838732 6.452234 4.740490 2.721003 6.059092 2.212907 2.683603 3.465476 1.094997 2.951386 3.891211 2.800638 4.813917 4.784949 3.920785 6.137789 3.846050 3.670862 4.347798 1.751151 0.000000 5.378867 5.917632 2.368436 2.934831 7.764728 7.096096 5.189812 2.464143 6.841611 2.216042 3.070373 2.625680 1.097536 3.401034 4.453901 3.124223 5.525921 5.499270 4.460239 6.897428 2.797901 2.490301 3.699911 1.731759 1.788962 0.000000 4.151246 3.980430 5.203672 5.662166 8.028727 8.280569 3.842408 5.050767 7.537818 2.187835 3.477832 3.006054 2.509390 1.100657 4.061889 4.615126 5.392153 6.114814 5.793717 6.260792 2.859383 3.959406 3.476647 2.062756 3.059056 3.415877 0.000000 2.538740 2.690264 5.316552 6.109379 7.329130 7.796329 2.441765 5.246639 6.940790 2.217661 3.080858 2.625476 3.403254 1.097038 3.159183 4.466677 4.515691 5.522274 5.499431 5.145973 2.786962 3.702684 2.504955 3.418074 4.002070 4.207042 1.730980 0.000000 3.467845 2.604452 5.252607 5.377872 6.484040 7.015475 2.700065 4.790353 6.142795 2.213402 2.693351 3.464061 2.951262 1.095928 2.830790 3.902993 3.980682 4.806447 4.783951 4.734890 3.838286 4.347913 3.677710 3.057184 3.046709 4.001408 1.751700 1.786670 0.000000 5.928430 6.074862 3.525070 2.650823 3.800464 2.327599 5.353564 2.600017 2.620344 4.762259 3.462537 5.426171 4.903407 5.903654 3.871652 2.174783 3.433585 2.169447 1.106297 4.703991 6.415683 5.026897 5.738271 5.974896 4.454026 4.920261 6.689708 6.530668 5.763191 0.000000 3.604572 2.348860 6.945544 6.971392 3.475048 5.085928 2.686436 6.321655 3.879903 5.204763 4.149306 5.959333 6.372764 4.970489 2.795213 4.832982 2.160067 3.331897 4.522276 1.109046 6.837284 6.470456 5.506032 7.008708 6.222365 7.140236 5.985064 4.880847 4.366943 5.462056 0.000000 3.222228 3.132343 6.597284 7.021874 3.534961 4.779809 2.829501 6.196067 3.731508 5.401195 4.232273 5.740951 6.715997 5.509817 2.891722 4.777375 2.155925 3.228831 4.403804 1.103852 6.697370 6.061815 5.099052 7.476338 6.747425 7.276155 6.599914 5.270306 5.227093 5.295263 1.776028 0.000000 4.637623 3.942766 6.999350 6.888569 2.007280 3.790648 3.890387 6.326492 2.639658 6.041243 4.681468 6.709495 7.101029 6.192222 3.462009 4.890152 2.186751 2.722805 4.118664 1.108836 7.714002 6.961183 6.293561 7.914141 6.855793 7.700713 7.248077 6.218285 5.664644 4.822102 1.752742 1.765470 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4352184 0.3267491 0.2070802</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-18.82302 -14.25715 -14.25311 -14.25130 -10.00566 -10.00448 -10.00399 -9.99192 -9.99160 -9.97360 -9.95825 -9.91787 -9.90313 -9.90306 -9.89315 -1.21262 -1.20749 -1.20307 -1.04278 -1.03806 -1.03270 -0.87805 -0.81190 -0.80525 -0.76695 -0.72055 -0.69975 -0.67804 -0.64683 -0.64271 -0.63167 -0.57052 -0.55991 -0.55128 -0.54422 -0.53038 -0.52943 -0.52226 -0.50896 -0.49364 -0.48785 -0.47996 -0.47494 -0.46262 -0.45600 -0.43118 -0.42284 -0.41445 -0.40989 -0.39479 -0.38260 -0.36684 -0.36282 -0.36136 -0.33459 -0.32903 -0.32570 -0.31147 -0.30895 -0.30746 -0.30163 -0.29989 -0.29788 -0.29290 -0.28330 -0.28148 -0.27010 -0.26150 -0.25957</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="152">-0.15270 -0.14674 -0.14085 -0.09569 -0.07941 0.01229 0.03597 0.06384 0.07550 0.08445 0.08819 0.09530 0.09781 0.10241 0.11363 0.11793 0.12452 0.13026 0.13416 0.13846 0.14248 0.14908 0.15648 0.15914 0.17220 0.18727 0.19246 0.20344 0.20942 0.21557 0.21837 0.22874 0.23496 0.23796 0.24375 0.25173 0.25627 0.25853 0.27024 0.27162 0.28503 0.28867 0.29479 0.30119 0.30928 0.32199 0.33149 0.33996 0.34606 0.34886 0.35282 0.35578 0.36462 0.37286 0.38695 0.39118 0.40100 0.41617 0.43071 0.43291 0.44879 0.45348 0.46756 0.47211 0.48750 0.49735 0.51319 0.52403 0.53715 0.54466 0.55439 0.56554 0.56576 0.57305 0.58333 0.58646 0.60191 0.62692 0.62908 0.64074 0.64444 0.65439 0.67536 0.69471 0.70095 0.71596 0.72156 0.74165 0.76038 0.77430 0.78118 0.79589 0.80014 0.81207 0.82852 0.84903 0.85637 0.88239 0.92087 0.93763 0.95557 0.96200 0.97849 0.98625 1.01016 1.03022 1.04061 1.09009 1.09669 1.11730 1.12083 1.14715 1.14845 1.15591 1.17113 1.18467 1.19730 1.20573 1.23120 1.25230 1.30752 1.32295 1.35022 1.37625 1.40288 1.44526 1.55249 1.66187 1.68467 1.73757 1.75802 1.77795 22.25529 22.53259 22.55064 22.57677 22.61563 22.63159 22.64046 22.67248 22.67794 22.68793 22.78506 31.26998 31.31025 31.31550 41.44452 41.47691 41.48856 41.53877 41.55503 41.56654</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="226">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="226">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="226">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6276</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-123.0419 -134.0882 -119.8262</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.1302 6.8979 -1.5518</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.6102 -8.4361 5.8259 2.1302 6.8979 -1.5518</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-75.2200 4.1481 -10.2922 35.2358 33.4775 7.3498 16.3298 -1.7261 0.9530 5.4326</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3823.0686 -2672.6149 -513.0513 57.5525 209.3848 -15.9115 -169.4432 116.9965 -148.2199 -1039.2391 -671.7117 -523.7576 -33.5454 53.6091 -6.6204</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="O"
                                 id="a1"
                                 x3="-0.821478"
                                 y3="2.613994"
                                 z3="1.725559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.245353"
                                 y3="3.347014"
                                 z3="-0.35608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.722389"
                                 y3="-2.822313"
                                 z3="0.95309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.895722"
                                 y3="-3.377427"
                                 z3="-1.100329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.145872"
                                 y3="0.289315"
                                 z3="-0.899415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.799649"
                                 y3="-1.866491"
                                 z3="-0.242103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.385543"
                                 y3="2.425742"
                                 z3="0.528262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-1.042892"
                                 y3="-2.568023"
                                 z3="-0.111408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="3.393343"
                                 y3="-0.662224"
                                 z3="-0.461979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.45372"
                                 y3="0.231128"
                                 z3="-0.015561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.906166"
                                 y3="0.000962"
                                 z3="0.02331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.026808"
                                 y3="0.114824"
                                 z3="1.433964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.162221"
                                 y3="-0.80847"
                                 z3="-0.946365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.837806"
                                 y3="1.632032"
                                 z3="-0.598773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.059482"
                                 y3="1.043203"
                                 z3="0.178443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.293151"
                                 y3="-1.279712"
                                 z3="-0.151403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.477143"
                                 y3="0.926832"
                                 z3="0.077121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.952114"
                                 y3="-0.37409"
                                 z3="-0.228983">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.085171"
                                 y3="-1.473299"
                                 z3="-0.316841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.386075"
                                 y3="2.113867"
                                 z3="0.326698">
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                           </atom>
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                                 id="a21"
                                 x3="-4.118926"
                                 y3="0.281429"
                                 z3="1.396928">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.838445"
                                 y3="-0.885324"
                                 z3="1.856551">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.582005"
                                 y3="0.874618"
                                 z3="2.099049">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="-4.192968"
                                 y3="-0.458192"
                                 z3="-1.12562">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-2.665275"
                                 y3="-0.888472"
                                 z3="-1.930435">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-3.252271"
                                 y3="-1.809436"
                                 z3="-0.50251">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-3.917859"
                                 y3="1.614487"
                                 z3="-0.823242">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="-2.688363"
                                 y3="2.461002"
                                 z3="0.108168">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-2.306607"
                                 y3="1.857153"
                                 z3="-1.540486">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a30"
                                 x3="1.490729"
                                 y3="-2.471666"
                                 z3="-0.499416">
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                              </property>
                           </atom>
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                                 id="a31"
                                 x3="2.572965"
                                 y3="2.662915"
                                 z3="-0.612842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.942222"
                                 y3="2.818991"
                                 z3="1.047536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.366206"
                                 y3="1.793231"
                                 z3="0.707009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C11H13N3O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.13419999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13N3O6/c1-6-7(12(15)16)5-8(13(17)18)9(11(2,3)4)10(6)14(19)20/h5H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,12,13,14,19,17,18,16,11,15,10,9,8,7,5,6,3,4,1,2/E:(2,3,4)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:33O1O1O1O1O1O1NNNCC3CCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s10;s10;s10;s10;s7s11;s8s11;s15;s9s17;s16s18;s17;s12;s12;s12;s13;s13;s13;s14;s14;s14;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.280890 0.000000 5.564331 6.477357 0.000000 6.624823 6.796690 2.282117 0.000000 6.080229 5.378438 6.895687 6.237230 0.000000 6.730621 6.599672 5.730182 5.006594 2.280226 0.000000 1.288021 1.284702 5.432284 6.048914 5.209252 6.044217 0.000000 5.502434 5.973575 1.288229 1.286374 5.975669 4.894837 5.077300 0.000000 5.769198 5.415286 5.730543 5.116239 1.289604 1.289841 4.979568 4.840987 0.000000 3.372501 3.834264 3.285823 4.077469 6.658769 6.599693 3.064217 3.136060 5.931738 0.000000 3.119737 3.431716 3.082465 3.560364 5.143701 5.069765 2.530925 2.576146 4.377339 1.565059 0.000000 3.345798 4.624695 3.249541 4.812482 7.544697 7.303104 3.624489 3.677195 6.739195 1.563036 2.549516 0.000000 4.932699 5.111223 3.120354 3.429325 7.390235 7.076936 4.510498 2.878322 6.575062 1.564971 2.585583 2.556711 0.000000 3.229914 3.117832 4.847022 5.396104 7.117938 7.511503 2.813144 4.593442 6.641502 1.565308 2.603577 2.543553 2.486386 0.000000 2.374246 2.384572 4.326356 4.699962 4.292867 4.757313 1.493932 3.786845 3.799112 2.648261 1.429268 3.458816 3.882429 3.056969 0.000000 4.354660 4.631498 2.375340 2.379907 4.767211 4.135644 3.768405 1.491125 3.750732 2.639914 1.430538 3.454128 3.014232 3.892771 2.372569 0.000000 3.293558 3.001989 5.006038 5.054060 2.912416 3.646723 2.433076 4.312787 2.547067 3.993029 2.557399 4.773464 5.057915 4.424130 1.426033 2.838134 0.000000 4.521250 4.323383 4.570893 4.229592 2.387920 2.375040 3.725201 3.714462 1.488102 4.452326 2.893800 5.272011 5.182639 5.206209 2.399328 2.422269 1.418343 0.000000 4.951028 5.000726 3.363771 2.857182 3.579679 2.743825 4.252026 2.401931 2.450830 3.939491 2.500914 4.742976 4.344955 5.011219 2.762269 1.401648 2.463631 1.402701 0.000000 3.534874 2.985172 6.452729 6.554457 2.815889 4.262039 2.796383 5.819781 3.056678 5.204369 3.923679 5.875501 6.398776 5.327062 2.565411 4.350082 1.515750 2.585930 3.869659 0.000000 4.052409 5.241700 3.946339 5.478373 8.577887 8.366828 4.392130 4.456057 7.796166 2.184163 3.505327 1.105373 2.755755 2.729143 4.418608 4.412600 5.785709 6.319084 5.753147 6.842387 0.000000 4.041107 5.434386 2.411172 4.327573 7.599725 7.030741 4.329462 3.150928 6.652859 2.213432 2.807130 1.101978 2.822600 3.516490 3.864356 3.265875 5.007453 5.249788 4.523727 6.215401 1.792260 0.000000 2.502874 4.195277 3.964778 5.582066 7.389026 7.329405 3.114129 4.371129 6.680235 2.214072 2.807206 1.103393 3.527603 2.813779 3.270261 3.865815 4.535152 5.247594 4.979701 5.418375 1.790802 1.794983 0.000000 5.379080 5.536737 4.001732 4.403908 8.375332 8.163690 5.054591 3.924664 7.618016 2.175403 3.511970 2.870496 1.103297 2.546187 4.694475 4.102751 5.959450 6.210722 5.435376 7.211693 2.629786 3.303107 3.843186 0.000000 5.388242 5.125814 3.597706 3.164695 6.988700 6.752942 4.714487 2.960047 6.238142 2.228228 2.775370 3.529375 1.105328 2.855877 3.950068 2.990819 4.948257 4.947708 4.124506 6.294826 3.814854 3.790944 4.399109 1.779526 0.000000 5.517226 5.970928 2.342057 2.892976 7.700313 7.056957 5.217025 2.368496 6.744029 2.244706 3.009691 2.739259 1.098658 3.467672 4.423681 3.026595 5.494588 5.405614 4.354407 6.918876 2.954771 2.567178 3.797567 1.760407 1.797695 0.000000 4.133156 4.087443 5.259338 5.842029 8.172249 8.486157 3.868069 5.124991 7.666003 2.170192 3.520002 2.852707 2.541037 1.103272 4.141133 4.686818 5.512674 6.226088 5.900947 6.427389 2.597427 3.820403 3.297225 2.112609 3.009925 3.502731 0.000000 2.474797 2.639857 5.436949 6.225857 7.241424 7.806676 2.341090 5.295931 6.860522 2.245597 3.038952 2.716032 3.467857 1.099678 3.092854 4.449423 4.439154 5.448436 5.467991 5.090990 2.908256 3.778527 2.547848 3.508243 3.921150 4.350582 1.759481 0.000000 3.666806 2.805579 5.334475 5.439225 6.671100 7.268953 2.879844 4.818861 6.324545 2.234053 2.802167 3.521612 2.861922 1.104389 3.035722 3.977874 4.218876 4.983492 4.908500 5.057029 3.794181 4.398169 3.779872 3.015177 2.796276 3.926264 1.780298 1.796785 0.000000 6.013381 6.073842 3.543565 2.622336 3.851337 2.400740 5.344260 2.564970 2.625913 4.806026 3.483136 5.553020 4.961445 5.965436 3.855161 2.173498 3.447081 2.164678 1.092953 4.744599 6.530228 5.177722 5.876802 6.062229 4.671904 4.789010 6.786334 6.493473 5.851688 0.000000 4.122226 2.911500 7.140723 6.982490 2.861842 4.707199 3.179801 6.378759 3.428167 5.615860 4.426627 6.483798 6.712236 5.508117 3.093088 4.896106 2.165839 3.123492 4.405612 1.104136 7.381873 6.926128 6.093116 7.468741 6.464330 7.344894 6.578318 5.314339 5.031898 5.248620 0.000000 2.853029 2.652250 6.727749 7.145827 3.878911 5.202591 2.417184 6.266896 4.062419 5.210711 4.135654 5.670371 6.571868 5.193060 2.730101 4.820137 2.176757 3.438803 4.584738 1.101732 6.580183 6.101740 5.035364 7.287187 6.621376 7.127955 6.268268 4.738448 5.067103 5.530638 1.782989 0.000000 4.387230 4.072807 6.874416 6.940188 2.334575 3.805556 3.808889 6.255437 2.719656 6.069086 4.683250 6.649522 7.219616 6.341988 3.431668 4.854972 2.171627 2.751912 4.113589 1.099136 7.667381 6.855202 6.177608 8.097441 7.108193 7.631932 7.445215 6.120648 6.102141 4.812714 1.768499 1.787700 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4207733 0.3173761 0.2012334</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= 219 219 219 219 219 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 10731 NPrTT= 55737 LenC2= 9631 LenP2D= 31644.</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= 226 RedAO= T EigKep= 2.32D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 219 219 219 219 219 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.24880759577</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.51519120871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.266383612948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.92814651830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.412955309588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.93456519388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006418675583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.88388346886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.050681725020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.98256115951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098677690641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.98665774529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004096585787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.98678858258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000130837287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.98690001906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111436480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.98692312410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023105042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.98710208076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000178956664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.98710187179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000208972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.98710216665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000294857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.98710244938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000282727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.98710263133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000181957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.98710263584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.98710263598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.98710263618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.98710263617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.98710263620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1040.98710264</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.038275801932e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.803231982298e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.039568984570e+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=335022710.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174556 IEndB=      174556 NGot=   939524096 MDV=   610349815</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   610349815 LenY=   610298298</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=  25651 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">-7.80231673e-01 6.66878367e-01 -1.23460491e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034258449 0.006918640 0.092913450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010436258 0.072685370 -0.063447261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.051164164 -0.015555232 0.082845639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010166751 -0.063614980 -0.075340775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.061905943 0.070058325 -0.029818796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027124026 -0.093344425 0.012525458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022583924 -0.066158121 -0.028535647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037986895 0.065751324 -0.010301127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.068654679 0.013319488 0.012804610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003692378 -0.000799454 0.000938165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010956609 -0.000912721 0.002261911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008147361 -0.002146763 0.016767637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011329231 -0.009243381 -0.003814522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007308318 0.012637160 -0.003023820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010067781 -0.015034605 -0.004108312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010280023 0.010278697 -0.000914697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000013831 0.000719325 -0.001461322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021263984 0.000014130 0.002024697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006792665 -0.016080578 -0.002047873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025774131 0.026492933 -0.001724712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006377941 0.001563653 -0.002682729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000770781 -0.000532399 -0.001477884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001352594 0.002142179 -0.000407406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000677843 0.003749205 0.000847715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004058314 -0.001775059 -0.004980023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002671814 -0.003588640 0.001081108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001893255 -0.003694792 0.000447754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003458450 0.002867901 0.002855118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003512831 0.001358613 -0.003773784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003076429 0.007330768 0.001321228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002886176 -0.002911474 0.002746492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004483769 0.000660449 0.002787958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010143521 -0.003155537 0.002691747</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.093344425</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.028208376</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.03432742876</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.03438246391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055035147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.03436128746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000021176445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.03438265088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021363423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.03438358489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000934002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.03438369063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.03438369602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.03438370020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.03438370032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.03438370033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.03438370034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-1041.03438370</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.036539779968e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.740416499921e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.009456193021e+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=335022710.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174556 IEndB=      174556 NGot=   939524096 MDV=   610349815</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   610349815 LenY=   610298298</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=  25651 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
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                     <array dataType="xsd:string" dictRef="x:label" size="226">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.036539779968D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8039.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Feb  2 05:37:24 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.139037 -0.144339 -0.151698 -0.142636 -0.169461 -0.157443 -0.001026 0.000042 0.033702 0.235416 0.220255 -0.779907 -0.771290 -0.771787 0.132348 0.268985 0.238587 0.213866 -0.603454 -0.851735 0.229776 0.268521 0.258856 0.235231 0.233611 0.250872 0.235736 0.244848 0.238787 0.309769 0.277594 0.254520 0.302492</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="226">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="226">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="226">1.13279 0.85874 0.99518 0.93677 1.01138 1.35684 0.90675 0.33442 0.43889 0.19329 1.13279 0.85875 0.99474 0.94333 1.06001 1.12013 1.09608 0.34915 0.30108 0.29708 1.13278 0.85876 0.99391 0.93693 1.01676 1.29837 0.96387 0.31350 0.42322 0.23652 1.13279 0.85876 0.99500 0.93645 1.13065 1.13827 1.00771 0.37690 0.32384 0.26101 1.13278 0.85879 0.99331 0.93630 1.19736 1.07605 1.00808 0.35484 0.27935 0.34146 1.13278 0.85880 0.99392 0.93125 1.30793 0.91337 1.05964 0.41546 0.20252 0.36338 1.15967 0.83049 0.88925 0.69407 0.96416 0.99660 0.94429 0.30643 0.16691 0.07792 1.15967 0.83050 0.89113 0.67640 0.97047 0.99267 0.94370 0.26910 0.18976 0.09199 1.15966 0.83048 0.89332 0.64957 0.99631 0.94827 0.96451 0.18694 0.07336 0.28750 1.17442 0.81393 0.72330 0.53938 0.79463 0.87614 0.87679 0.06112 0.01171 -0.00960 1.17449 0.81371 0.76040 0.46120 0.92894 0.88105 0.73138 -0.14009 -0.07913 0.19667 1.17425 0.81424 0.72308 0.73087 0.91080 0.94799 0.84819 0.19759 0.24201 0.12521 1.17424 0.81424 0.72093 0.73360 0.90556 0.90942 0.89696 0.20523 0.17581 0.18463 1.17424 0.81424 0.72108 0.73128 0.92279 0.86905 0.91944 0.21866 0.13294 0.21542 1.17435 0.81367 0.75397 0.48388 0.92114 0.78773 0.86417 -0.10231 -0.03941 0.20721 1.17434 0.81375 0.75715 0.44611 0.89586 0.82376 0.86153 -0.11111 -0.15769 0.21157 1.17442 0.81379 0.76070 0.42010 0.90577 0.91362 0.74855 -0.03460 -0.07588 0.17017 1.17434 0.81383 0.75745 0.43860 0.78271 0.94544 0.85831 -0.05183 -0.20684 0.20270 1.17433 0.81388 0.75413 0.60999 0.91465 0.96657 0.74932 0.21013 0.19485 0.19288 1.17415 0.81430 0.72254 0.73766 0.92273 0.88152 0.94240 0.17331 0.16456 0.22634 0.50957 0.26950 0.50859 0.23389 0.50906 0.24441 0.51095 0.26379 0.50929 0.26442 0.51442 0.23708 0.51114 0.26372 0.51490 0.24111 0.50949 0.25908 0.49929 0.18089 0.50074 0.21624 0.50878 0.25088 0.50555 0.24087</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.165053 -0.153127 -0.174637 -0.161383 -0.178321 -0.179043 -0.029786 -0.015395 0.010078 0.138189 0.271377 -0.714227 -0.720619 -0.719145 0.135620 0.284729 0.203367 0.285285 -0.580724 -0.759498 0.220931 0.257520 0.246526 0.225256 0.226281 0.248503 0.225142 0.243988 0.231424 0.319813 0.283018 0.240333 0.253580</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.78794604e-01 7.12226926e-01 -6.25436199e-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">-2.2337 1.8103 -0.1590</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8795</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-123.3121 -136.0073 -120.7619</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.3366 6.8526 -1.1541</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.3817 -9.3135 5.9319 2.3366 6.8526 -1.1541</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-91.3248 6.4627 -3.8018 34.9622 36.2575 14.4645 12.7977 -1.7701 3.0096 5.5743</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3941.2353 -2772.6845 -531.1643 63.4247 227.4282 -20.2427 -169.1021 123.6717 -156.5192 -1070.1594 -701.1187 -543.1388 -31.9004 53.4995 -7.1974</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">-1041.0343837</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.599E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.757E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.5141774,-6.9243769,4.4101996,1.7371945,5.094717,-0.8580402</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H13N3O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8787946 0.7122269 -0.0625436</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.82147786"
                        y3="2.61399418"
                        z3="1.72555895">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000001810 0.000021813 0.000019747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000002735 0.000013036 -0.000036319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000061722 -0.000045207 0.000106628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000034932 0.000053278 0.000067117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000051603 -0.000064508 0.000040294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000069523 -0.000080014 0.000029645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000109450 -0.000079758 0.000046348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000148961 -0.000021267 -0.000116402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000054547 0.000194902 -0.000068535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000079038 0.000048014 -0.000015054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000044087 0.000048482 -0.000022598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000011843 -0.000013531 0.000037258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000041956 0.000006495 -0.000070074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000042097 -0.000037532 0.000012704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000027113 0.000063084 -0.000026055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000346 -0.000077025 -0.000004364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000018380 -0.000107180 0.000040338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000083127 0.000022038 0.000037817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000076331 -0.000010972 -0.000018251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000088 -0.000008105 -0.000017572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001528 -0.000008886 0.000004730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005295 0.000006568 0.000006454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000012342 0.000012172 -0.000010624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000356 -0.000016084 -0.000000370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003214 0.000004720 0.000010680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000012991 0.000006007 0.000003448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000004043 0.000007257 0.000007454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000021652 0.000017564 -0.000031794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000005134 -0.000009796 -0.000014224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000003916 0.000017265 0.000021390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000005306 0.000018662 -0.000030075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000035711 0.000001138 0.000000502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000010410 0.000017370 -0.000010240</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.24535287"
                        y3="3.34701433"
                        z3="-0.35608035"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.72238917"
                        y3="-2.82231269"
                        z3="0.9530896"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.89572159"
                        y3="-3.37742729"
                        z3="-1.10032905"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.14587239"
                        y3="0.28931546"
                        z3="-0.89941483"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.79964859"
                        y3="-1.86649126"
                        z3="-0.24210314"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.38554289"
                        y3="2.42574194"
                        z3="0.52826235"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.04289202"
                        y3="-2.56802315"
                        z3="-0.11140806"/>
                  <atom elementType="N"
                        id="a9"
                        x3="3.39334327"
                        y3="-0.66222414"
                        z3="-0.46197871"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.45371964"
                        y3="0.23112817"
                        z3="-0.01556121"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.90616553"
                        y3="0.00096208"
                        z3="0.02331029"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.02680814"
                        y3="0.11482373"
                        z3="1.43396384"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.16222139"
                        y3="-0.80846971"
                        z3="-0.94636471"/>
                  <atom elementType="C"
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                        x3="-2.83780591"
                        y3="1.63203223"
                        z3="-0.59877305"/>
                  <atom elementType="C"
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                        x3="0.05948215"
                        y3="1.04320323"
                        z3="0.17844284"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.29315138"
                        y3="-1.27971244"
                        z3="-0.15140291"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.4771433"
                        y3="0.92683203"
                        z3="0.07712116"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.95211428"
                        y3="-0.37409043"
                        z3="-0.22898295"/>
                  <atom elementType="C"
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                        x3="1.08517061"
                        y3="-1.47329938"
                        z3="-0.31684111"/>
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                        id="a20"
                        x3="2.38607479"
                        y3="2.11386705"
                        z3="0.32669816"/>
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                        x3="-4.1189257"
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                        x3="-2.8384451"
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                        x3="-2.66527545"
                        y3="-0.88847243"
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                        z3="-1.54048643"/>
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                        z3="-0.49941605"/>
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                        x3="2.57296453"
                        y3="2.66291507"
                        z3="-0.61284157"/>
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                        id="a32"
                        x3="1.94222169"
                        y3="2.8189913"
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                        id="a33"
                        x3="3.36620573"
                        y3="1.79323123"
                        z3="0.70700946"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.13419999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H13N3O6/c1-6-7(12(15)16)5-8(13(17)18)9(11(2,3)4)10(6)14(19)20/h5H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,12,13,14,19,17,18,16,11,15,10,9,8,7,5,6,3,4,1,2/E:(2,3,4)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:33O1O1O1O1O1O1NNNCC3CCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s10;s10;s10;s10;s7s11;s8s11;s15;s9s17;s16s18;s17;s12;s12;s12;s13;s13;s13;s14;s14;s14;s19;s20;s20;s20;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000240115</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H13N3O6)]</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="O"
                        id="a1"
                        x3="-0.82148"
                        y3="2.61399"
                        z3="1.72556"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.24535"
                        y3="3.34701"
                        z3="-0.35608"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.72239"
                        y3="-2.82231"
                        z3="0.95309"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.89572"
                        y3="-3.37743"
                        z3="-1.10033"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.14587"
                        y3="0.28932"
                        z3="-0.89942"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.79965"
                        y3="-1.86649"
                        z3="-0.2421"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.38554"
                        y3="2.42574"
                        z3="0.52826"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.04289"
                        y3="-2.56802"
                        z3="-0.11141"/>
                  <atom elementType="N"
                        id="a9"
                        x3="3.39334"
                        y3="-0.66222"
                        z3="-0.46198"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.45372"
                        y3="0.23113"
                        z3="-0.01556"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.90617"
                        y3="0.00096"
                        z3="0.02331"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.02681"
                        y3="0.11482"
                        z3="1.43396"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.16222"
                        y3="-0.80847"
                        z3="-0.94637"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.83781"
                        y3="1.63203"
                        z3="-0.59877"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.05948"
                        y3="1.0432"
                        z3="0.17844"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.29315"
                        y3="-1.27971"
                        z3="-0.1514"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.47714"
                        y3="0.92683"
                        z3="0.07712"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.95211"
                        y3="-0.37409"
                        z3="-0.22898"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.08517"
                        y3="-1.4733"
                        z3="-0.31684"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.38607"
                        y3="2.11387"
                        z3="0.3267"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.11893"
                        y3="0.28143"
                        z3="1.39693"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.83845"
                        y3="-0.88532"
                        z3="1.85655"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.58201"
                        y3="0.87462"
                        z3="2.09905"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.19297"
                        y3="-0.45819"
                        z3="-1.12562"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.66528"
                        y3="-0.88847"
                        z3="-1.93044"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.25227"
                        y3="-1.80944"
                        z3="-0.50251"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.91786"
                        y3="1.61449"
                        z3="-0.82324"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.68836"
                        y3="2.4610"
                        z3="0.10817"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.30661"
                        y3="1.85715"
                        z3="-1.54049"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.49073"
                        y3="-2.47167"
                        z3="-0.49942"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.57296"
                        y3="2.66292"
                        z3="-0.61284"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.94222"
                        y3="2.81899"
                        z3="1.04754"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.36621"
                        y3="1.79323"
                        z3="0.70701"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <formula concise="C11H13N3O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.13419999999985</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/C11H13N3O6/c1-6-7(12(15)16)5-8(13(17)18)9(11(2,3)4)10(6)14(19)20/h5H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,12,13,14,19,17,18,16,11,15,10,9,8,7,5,6,3,4,1,2/E:(2,3,4)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:33O1O1O1O1O1O1NNNCC3CCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s10;s10;s10;s10;s7s11;s8s11;s15;s9s17;s16s18;s17;s12;s12;s12;s13;s13;s13;s14;s14;s14;s19;s20;s20;s20;/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-21689.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=000240115-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000240115</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000358 0.000081 0.078352 0.016568</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.198333e-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">1653.3861908080</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">532</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.821478"
                                 y3="2.613994"
                                 z3="1.725559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.245353"
                                 y3="3.347014"
                                 z3="-0.35608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.722389"
                                 y3="-2.822313"
                                 z3="0.95309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.895722"
                                 y3="-3.377427"
                                 z3="-1.100329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.145872"
                                 y3="0.289315"
                                 z3="-0.899415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.799649"
                                 y3="-1.866491"
                                 z3="-0.242103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.385543"
                                 y3="2.425742"
                                 z3="0.528262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.042892"
                                 y3="-2.568023"
                                 z3="-0.111408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="3.393343"
                                 y3="-0.662224"
                                 z3="-0.461979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.45372"
                                 y3="0.231128"
                                 z3="-0.015561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.906166"
                                 y3="0.000962"
                                 z3="0.02331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.026808"
                                 y3="0.114824"
                                 z3="1.433964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.162221"
                                 y3="-0.80847"
                                 z3="-0.946365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.837806"
                                 y3="1.632032"
                                 z3="-0.598773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.059482"
                                 y3="1.043203"
                                 z3="0.178443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.293151"
                                 y3="-1.279712"
                                 z3="-0.151403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.477143"
                                 y3="0.926832"
                                 z3="0.077121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.952114"
                                 y3="-0.37409"
                                 z3="-0.228983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.085171"
                                 y3="-1.473299"
                                 z3="-0.316841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.386075"
                                 y3="2.113867"
                                 z3="0.326698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.118926"
                                 y3="0.281429"
                                 z3="1.396928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.838445"
                                 y3="-0.885324"
                                 z3="1.856551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.582005"
                                 y3="0.874618"
                                 z3="2.099049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.192968"
                                 y3="-0.458192"
                                 z3="-1.12562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.665275"
                                 y3="-0.888472"
                                 z3="-1.930435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.252271"
                                 y3="-1.809436"
                                 z3="-0.50251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.917859"
                                 y3="1.614487"
                                 z3="-0.823242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.688363"
                                 y3="2.461002"
                                 z3="0.108168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.306607"
                                 y3="1.857153"
                                 z3="-1.540486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.490729"
                                 y3="-2.471666"
                                 z3="-0.499416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.572965"
                                 y3="2.662915"
                                 z3="-0.612842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.942222"
                                 y3="2.818991"
                                 z3="1.047536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.366206"
                                 y3="1.793231"
                                 z3="0.707009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C11H13N3O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.13419999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13N3O6/c1-6-7(12(15)16)5-8(13(17)18)9(11(2,3)4)10(6)14(19)20/h5H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,12,13,14,19,17,18,16,11,15,10,9,8,7,5,6,3,4,1,2/E:(2,3,4)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:33O1O1O1O1O1O1NNNCC3CCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s10;s10;s10;s10;s7s11;s8s11;s15;s9s17;s16s18;s17;s12;s12;s12;s13;s13;s13;s14;s14;s14;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.280890 0.000000 5.564331 6.477357 0.000000 6.624823 6.796690 2.282117 0.000000 6.080229 5.378438 6.895686 6.237230 0.000000 6.730621 6.599672 5.730182 5.006594 2.280226 0.000000 1.288021 1.284701 5.432285 6.048914 5.209252 6.044217 0.000000 5.502433 5.973575 1.288230 1.286374 5.975668 4.894837 5.077300 0.000000 5.769198 5.415285 5.730543 5.116239 1.289603 1.289841 4.979567 4.840987 0.000000 3.372501 3.834264 3.285823 4.077468 6.658769 6.599693 3.064218 3.136059 5.931738 0.000000 3.119737 3.431716 3.082465 3.560363 5.143701 5.069765 2.530925 2.576146 4.377339 1.565059 0.000000 3.345797 4.624695 3.249542 4.812482 7.544696 7.303104 3.624489 3.677195 6.739194 1.563035 2.549516 0.000000 4.932699 5.111223 3.120354 3.429324 7.390234 7.076936 4.510498 2.878322 6.575062 1.564971 2.585582 2.556712 0.000000 3.229914 3.117832 4.847022 5.396103 7.117937 7.511504 2.813144 4.593441 6.641501 1.565308 2.603576 2.543553 2.486386 0.000000 2.374246 2.384572 4.326356 4.699962 4.292867 4.757313 1.493933 3.786845 3.799112 2.648261 1.429269 3.458816 3.882429 3.056969 0.000000 4.354660 4.631498 2.375341 2.379908 4.767210 4.135644 3.768404 1.491126 3.750732 2.639915 1.430538 3.454128 3.014232 3.892770 2.372569 0.000000 3.293558 3.001989 5.006038 5.054060 2.912416 3.646723 2.433076 4.312787 2.547067 3.993029 2.557400 4.773464 5.057914 4.424130 1.426033 2.838133 0.000000 4.521249 4.323382 4.570893 4.229592 2.387919 2.375041 3.725201 3.714462 1.488103 4.452326 2.893800 5.272010 5.182639 5.206208 2.399327 2.422269 1.418342 0.000000 4.951027 5.000725 3.363771 2.857183 3.579678 2.743825 4.252025 2.401932 2.450830 3.939491 2.500914 4.742976 4.344955 5.011219 2.762268 1.401648 2.463631 1.402701 0.000000 3.534874 2.985172 6.452729 6.554457 2.815889 4.262039 2.796383 5.819781 3.056678 5.204370 3.923680 5.875501 6.398776 5.327062 2.565411 4.350082 1.515750 2.585930 3.869658 0.000000 4.052409 5.241700 3.946340 5.478372 8.577887 8.366828 4.392130 4.456056 7.796166 2.184163 3.505327 1.105374 2.755755 2.729143 4.418608 4.412601 5.785709 6.319084 5.753147 6.842387 0.000000 4.041106 5.434386 2.411172 4.327573 7.599724 7.030742 4.329462 3.150928 6.652859 2.213432 2.807130 1.101978 2.822601 3.516489 3.864356 3.265875 5.007452 5.249787 4.523727 6.215401 1.792260 0.000000 2.502874 4.195276 3.964777 5.582066 7.389025 7.329405 3.114130 4.371129 6.680234 2.214071 2.807206 1.103392 3.527603 2.813779 3.270260 3.865815 4.535152 5.247594 4.979701 5.418375 1.790802 1.794983 0.000000 5.379079 5.536736 4.001733 4.403908 8.375332 8.163690 5.054591 3.924665 7.618016 2.175403 3.511970 2.870496 1.103298 2.546187 4.694475 4.102751 5.959449 6.210722 5.435376 7.211693 2.629785 3.303107 3.843185 0.000000 5.388242 5.125813 3.597706 3.164694 6.988699 6.752942 4.714487 2.960047 6.238141 2.228228 2.775370 3.529375 1.105328 2.855877 3.950068 2.990819 4.948256 4.947707 4.124506 6.294825 3.814854 3.790945 4.399109 1.779526 0.000000 5.517226 5.970927 2.342057 2.892975 7.700312 7.056957 5.217025 2.368495 6.744029 2.244706 3.009690 2.739259 1.098658 3.467672 4.423681 3.026595 5.494587 5.405614 4.354407 6.918875 2.954771 2.567178 3.797567 1.760408 1.797695 0.000000 4.133156 4.087443 5.259338 5.842028 8.172248 8.486157 3.868069 5.124991 7.666003 2.170192 3.520001 2.852707 2.541037 1.103272 4.141133 4.686818 5.512674 6.226087 5.900947 6.427389 2.597427 3.820403 3.297226 2.112609 3.009925 3.502731 0.000000 2.474797 2.639856 5.436949 6.225856 7.241424 7.806676 2.341090 5.295931 6.860522 2.245597 3.038951 2.716032 3.467856 1.099677 3.092854 4.449422 4.439153 5.448435 5.467990 5.090990 2.908256 3.778527 2.547849 3.508242 3.921149 4.350582 1.759481 0.000000 3.666806 2.805579 5.334476 5.439224 6.671100 7.268954 2.879844 4.818861 6.324545 2.234054 2.802167 3.521612 2.861923 1.104389 3.035722 3.977874 4.218876 4.983492 4.908500 5.057029 3.794181 4.398169 3.779872 3.015177 2.796276 3.926264 1.780297 1.796784 0.000000 6.013381 6.073843 3.543565 2.622336 3.851337 2.400741 5.344261 2.564970 2.625914 4.806026 3.483136 5.553020 4.961444 5.965436 3.855161 2.173498 3.447081 2.164679 1.092954 4.744599 6.530228 5.177722 5.876802 6.062229 4.671904 4.789009 6.786334 6.493472 5.851689 0.000000 4.122227 2.911500 7.140724 6.982490 2.861842 4.707199 3.179802 6.378759 3.428167 5.615861 4.426628 6.483798 6.712236 5.508118 3.093088 4.896106 2.165839 3.123492 4.405612 1.104136 7.381873 6.926129 6.093117 7.468741 6.464330 7.344894 6.578318 5.314339 5.031898 5.248621 0.000000 2.853029 2.652250 6.727749 7.145827 3.878911 5.202590 2.417184 6.266895 4.062419 5.210712 4.135655 5.670371 6.571868 5.193060 2.730102 4.820136 2.176757 3.438803 4.584737 1.101732 6.580183 6.101740 5.035365 7.287187 6.621376 7.127955 6.268268 4.738448 5.067104 5.530638 1.782989 0.000000 4.387231 4.072807 6.874416 6.940188 2.334575 3.805555 3.808890 6.255437 2.719656 6.069087 4.683250 6.649522 7.219616 6.341988 3.431668 4.854971 2.171627 2.751912 4.113588 1.099136 7.667381 6.855202 6.177608 8.097441 7.108193 7.631932 7.445215 6.120648 6.102141 4.812715 1.768499 1.787700 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H13N3O6</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="O"
                                 id="a1"
                                 x3="0.933307"
                                 y3="-2.808566"
                                 z3="1.291258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.186583"
                                 y3="-3.263121"
                                 z3="-0.815456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.750377"
                                 y3="2.694497"
                                 z3="1.188911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.752622"
                                 y3="3.508887"
                                 z3="-0.695051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.243625"
                                 y3="-0.222887"
                                 z3="-0.574976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.849707"
                                 y3="1.82965"
                                 z3="0.336806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.397845"
                                 y3="-2.467238"
                                 z3="0.170644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.98465"
                                 y3="2.576026"
                                 z3="0.159755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.459796"
                                 y3="0.67179"
                                 z3="-0.076737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.406675"
                                 y3="-0.190241"
                                 z3="-0.240841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.867186"
                                 y3="0.010577"
                                 z3="-0.043216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.099096"
                                 y3="-0.261778"
                                 z3="1.158629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.031503"
                                 y3="0.975051"
                                 z3="-1.077988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.744511"
                                 y3="-1.49439"
                                 z3="-1.037868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.078995"
                                 y3="-1.056684"
                                 z3="0.049003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.237947"
                                 y3="1.294265"
                                 z3="0.008171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.50049"
                                 y3="-0.947917"
                                 z3="0.082068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.003263"
                                 y3="0.375465"
                                 z3="-0.004966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.149956"
                                 y3="1.488721"
                                 z3="-0.014887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.381805"
                                 y3="-2.170536"
                                 z3="0.243266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.184728"
                                 y3="-0.406343"
                                 z3="1.009117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.94397"
                                 y3="0.669678"
                                 z3="1.726679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.713912"
                                 y3="-1.110355"
                                 z3="1.749413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.044575"
                                 y3="0.666753"
                                 z3="-1.387671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.453462"
                                 y3="1.179583"
                                 z3="-1.997654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.155589"
                                 y3="1.908418"
                                 z3="-0.51188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.80185"
                                 y3="-1.431462"
                                 z3="-1.346549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.657358"
                                 y3="-2.412936"
                                 z3="-0.439564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.136782"
                                 y3="-1.598362"
                                 z3="-1.954127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.57231"
                                 y3="2.496702"
                                 z3="-0.026604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.645318"
                                 y3="-2.590856"
                                 z3="-0.743146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.876952"
                                 y3="-2.959805"
                                 z3="0.822913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.327474"
                                 y3="-1.917924"
                                 z3="0.743264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C11H13N3O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.13419999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13N3O6/c1-6-7(12(15)16)5-8(13(17)18)9(11(2,3)4)10(6)14(19)20/h5H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,12,13,14,19,17,18,16,11,15,10,9,8,7,5,6,3,4,1,2/E:(2,3,4)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:33O1O1O1O1O1O1NNNCC3CCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s10;s10;s10;s10;s7s11;s8s11;s15;s9s17;s16s18;s17;s12;s12;s12;s13;s13;s13;s14;s14;s14;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4207734 0.3173761 0.2012334</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= 10731 NPrTT= 55737 LenC2= 9631 LenP2D= 31644.</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= 226 RedAO= T EigKep= 2.32D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 219 219 219 219 219 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.23257330372</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.50319221531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.270618911594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.93773185218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.434539636865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.83232818515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.105403667022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.93885085971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.106522674553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.95256350488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013712645167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.98754961648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034986111600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.03317989377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045630277295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.03394226489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000762371116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.03407083840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000128573517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.03427177349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000200935090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.03428629678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014523284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.03429236169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006064913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.03432229890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029937211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.03432250593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000207028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.03432202919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000476737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.03432258786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000558666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.03432274474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000156885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.03432274780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.03432274843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.03432274884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.03432274891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.03432274888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000032</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">-1041.03432275</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.036540136725e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.740417272388e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.009456622106e+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=335023082.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174928 IEndB=      174928 NGot=   939524096 MDV=   610349443</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   610349443 LenY=   610297926</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=  25651 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523536 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=334858029.</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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 5.23D+02 7.93D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 9.19D+02 7.82D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 1.43D+00 1.07D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 1.62D-03 3.72D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.82D-07 4.12D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 2.62D-11 3.77D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 5.40D-15 6.10D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 494 with 102 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 172.85 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">214.124 2.565 190.193 9.288 1.965 114.230</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">408.453 9.377 432.714 78.784 22.313 312.756</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">PT2872.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Feb  2 05:49:44 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-18.84320 -18.84286 -18.83663 -18.83630 -18.83027 -18.82918 -14.24902 -14.24482 -14.24139 -10.01849 -10.01729 -10.01580 -10.00335 -10.00248 -9.98123 -9.96759 -9.93208 -9.90824 -9.90812 -9.90175 -1.15245 -1.14644 -1.14019 -0.99661 -0.99090 -0.98471 -0.87874 -0.80970 -0.80559 -0.76361 -0.72135 -0.70081 -0.68263 -0.64398 -0.64090 -0.63858 -0.57409 -0.56528 -0.54175 -0.53696 -0.52685 -0.50865 -0.50436 -0.49226 -0.48634 -0.48277 -0.47468 -0.46840 -0.45572 -0.44950 -0.42990 -0.42674 -0.41236 -0.40812 -0.39710 -0.38275 -0.37924 -0.36362 -0.35845 -0.33938 -0.33487 -0.32412 -0.31463 -0.30898 -0.30698 -0.29879 -0.29753 -0.29557 -0.29381 -0.28450 -0.28185 -0.26994 -0.26277 -0.26163</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="152">-0.17167 -0.16777 -0.16222 -0.10461 -0.09357 -0.00330 0.01961 0.04382 0.04591 0.06412 0.06717 0.08488 0.08806 0.09942 0.10464 0.11106 0.11420 0.12136 0.12582 0.12894 0.13274 0.13726 0.14534 0.14671 0.15409 0.16997 0.17695 0.18313 0.19149 0.19522 0.19708 0.20318 0.20685 0.21515 0.21914 0.22362 0.22430 0.23717 0.25401 0.25819 0.26657 0.26985 0.28134 0.28821 0.29583 0.30779 0.31155 0.32380 0.32602 0.32974 0.33461 0.34536 0.35679 0.36013 0.37083 0.37333 0.38949 0.40426 0.42334 0.43066 0.43438 0.43749 0.45840 0.46760 0.47424 0.48218 0.50476 0.51643 0.52662 0.53139 0.53386 0.54994 0.55975 0.57315 0.57650 0.58590 0.60127 0.61613 0.62555 0.63613 0.64186 0.65364 0.68133 0.68871 0.69686 0.71171 0.72008 0.72538 0.74988 0.76153 0.77704 0.78254 0.79319 0.80979 0.82038 0.83217 0.85125 0.87474 0.89905 0.92284 0.93288 0.94893 0.96794 0.97678 0.98867 1.03422 1.03981 1.05939 1.09455 1.10143 1.11985 1.13157 1.14734 1.15365 1.15671 1.17804 1.17939 1.18853 1.21505 1.24309 1.29478 1.31373 1.33375 1.35637 1.38544 1.41720 1.53124 1.62296 1.65977 1.67373 1.68824 1.72048 22.24432 22.52020 22.54383 22.56162 22.59240 22.62184 22.62521 22.65428 22.65964 22.66721 22.76042 31.26685 31.31220 31.31697 41.42148 41.45126 41.46957 41.49002 41.50674 41.52033</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.164995 -0.153133 -0.174672 -0.161397 -0.178325 -0.179051 -0.029792 -0.015386 0.010056 0.138047 0.271545 -0.714203 -0.720561 -0.719078 0.135371 0.285030 0.203396 0.285394 -0.580920 -0.759516 0.220905 0.257525 0.246509 0.225240 0.226268 0.248495 0.225084 0.243961 0.231387 0.319879 0.283026 0.240330 0.253579</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O O O O N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.164995 -0.153133 -0.174672 -0.161397 -0.178325 -0.179051 -0.029792 -0.015386 0.010056 0.138047 0.271545 0.010736 -0.020557 -0.018647 0.135371 0.285030 0.203396 0.285394 -0.261041 0.017419</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.72622172e-01 -6.84802119e-01 -2.30824668e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.14124013e+02 2.56503582e+00 1.90193048e+02 9.28751046e+00 1.96458606e+00 1.14230481e+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">-13.2791 -10.1583 -0.0008 -0.0007 0.0006 5.5368 35.6426 46.9288 67.2988</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="93">35.4260 46.8587 67.1523 80.8546 88.0099 108.7585 114.0905 132.0504 144.4760 157.2554 172.3836 183.9953 208.8643 229.4523 232.8701 246.2062 269.8419 297.0194 307.4109 319.0088 331.6158 354.8388 372.8814 403.9657 410.8531 442.8261 472.4192 512.0643 534.9026 577.9305 589.3330 631.9176 656.1833 683.0770 693.2797 719.4801 739.7174 746.7304 762.0256 786.6677 832.1623 863.0004 920.8147 927.7956 931.9539 951.6723 954.1486 1028.5207 1034.1639 1036.6427 1041.9784 1122.9908 1155.7225 1190.6116 1194.8132 1206.7051 1220.8238 1229.2082 1241.6336 1250.4345 1329.1096 1344.4236 1374.4240 1375.2520 1384.5281 1388.0439 1392.3813 1405.7573 1416.8540 1431.4924 1453.3971 1459.2602 1471.9181 1473.9837 1485.5566 1496.8510 1506.9427 1531.6615 1559.0832 1590.8877 2990.4629 2998.5739 3003.8145 3011.8982 3083.1497 3087.2704 3094.1359 3096.9385 3110.6451 3123.7963 3127.6392 3133.1357 3183.5815</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">6.5381 8.9802 3.7454 7.3219 5.4972 7.9414 5.3454 1.3286 1.6308 5.5120 9.6706 4.3076 2.6941 1.3067 4.3445 1.9005 2.0674 8.7356 4.8244 4.3788 1.8840 3.7283 3.7737 2.9661 3.0856 4.2359 4.1403 6.4517 4.4091 3.4091 6.2928 6.9430 5.9943 10.6796 10.0374 7.8257 11.7582 7.3740 7.0359 4.6612 4.1457 9.0314 1.8875 1.7136 1.7586 3.5540 1.2258 1.3348 1.3937 1.5022 1.4460 5.8908 2.9642 2.7216 2.9775 11.4031 1.8122 8.7742 4.1739 11.9356 7.7217 7.7898 3.0005 3.0074 4.6695 1.5383 1.7547 1.3095 1.3229 2.6664 1.1375 1.0589 1.0661 1.0578 1.1052 1.0698 1.0489 1.0572 7.3224 8.4576 1.0354 1.0388 1.0387 1.0390 1.0997 1.0995 1.0981 1.0967 1.1007 1.0989 1.0995 1.0967 1.0928</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0048 0.0116 0.0100 0.0282 0.0251 0.0553 0.0410 0.0137 0.0201 0.0803 0.1693 0.0859 0.0692 0.0405 0.1388 0.0679 0.0887 0.4541 0.2686 0.2625 0.1221 0.2766 0.3091 0.2852 0.3069 0.4894 0.5444 0.9967 0.7433 0.6709 1.2877 1.6335 1.5207 2.9359 2.8424 2.3868 3.7907 2.4226 2.4072 1.6995 1.6915 3.9630 0.9430 0.8691 0.8999 1.8964 0.6575 0.8320 0.8782 0.9511 0.9250 4.3770 2.3327 2.2731 2.5044 9.7831 1.5914 7.8110 3.7912 10.9955 8.0369 8.2957 3.3395 3.3512 5.2738 1.7462 2.0044 1.5247 1.5646 3.2193 1.4157 1.3285 1.3608 1.3541 1.4371 1.4122 1.4034 1.4613 10.4868 12.6118 5.4555 5.5033 5.5218 5.5530 6.1593 6.1744 6.1939 6.1971 6.2749 6.3177 6.3367 6.3429 6.5254</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">0.3522 0.3146 0.3381 1.5306 3.5425 1.3238 0.3942 2.2493 0.5726 1.2848 6.6568 1.6248 1.1714 0.0930 0.4493 0.8565 0.5830 0.8538 0.6945 1.6348 0.4788 1.4629 2.6656 0.7525 1.1764 0.8132 2.0984 1.0028 1.5429 4.4116 0.9989 21.2743 4.8073 17.4063 33.9638 1.8740 3.1273 4.9660 4.8246 13.3905 1.3965 8.6661 1.2767 27.6531 7.9767 16.6174 0.4971 0.6218 0.3377 1.5193 3.7886 1.9975 17.7129 5.7478 51.7334 221.3265 52.5080 146.8918 38.3127 7.8696 31.3058 8.2323 4.5829 231.3097 68.1895 9.9075 50.6827 54.0262 28.2450 15.3641 19.4948 0.8213 13.3802 2.4844 18.2063 14.0847 4.8842 29.1001 11.0974 27.4924 22.1809 9.5018 27.3238 1.3163 3.1260 5.4502 58.3502 6.9762 3.8905 15.2343 4.9308 11.0238 15.1322</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" id="a1.55" size="3">0.000069668 0.000006651 0.000015989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">0.000020523 -0.000046178 0.000009665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">-0.000070018 0.000038444 -0.000051827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">0.000081074 -0.000044876 -0.000031604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">-0.000007747 -0.000030316 0.000056889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">-0.000023346 -0.000070567 0.000025610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">0.000045830 -0.000144219 0.000058908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">-0.000057551 0.000019327 0.000021153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">0.000038297 0.000027791 -0.000030670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">-0.000030204 -0.000015438 0.000009249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">0.000007393 0.000016912 -0.000027237</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.245353"
                        y3="3.347014"
                        z3="-0.35608"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.722389"
                        y3="-2.822313"
                        z3="0.95309"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.895722"
                        y3="-3.377427"
                        z3="-1.100329"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.145872"
                        y3="0.289315"
                        z3="-0.899415"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.799649"
                        y3="-1.866491"
                        z3="-0.242103"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.385543"
                        y3="2.425742"
                        z3="0.528262"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.042892"
                        y3="-2.568023"
                        z3="-0.111408"/>
                  <atom elementType="N"
                        id="a9"
                        x3="3.393343"
                        y3="-0.662224"
                        z3="-0.461979"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.45372"
                        y3="0.231128"
                        z3="-0.015561"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.906166"
                        y3="0.000962"
                        z3="0.02331"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.026808"
                        y3="0.114824"
                        z3="1.433964"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.162221"
                        y3="-0.80847"
                        z3="-0.946365"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.837806"
                        y3="1.632032"
                        z3="-0.598773"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.059482"
                        y3="1.043203"
                        z3="0.178443"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.293151"
                        y3="-1.279712"
                        z3="-0.151403"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.477143"
                        y3="0.926832"
                        z3="0.077121"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.952114"
                        y3="-0.37409"
                        z3="-0.228983"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.085171"
                        y3="-1.473299"
                        z3="-0.316841"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.386075"
                        y3="2.113867"
                        z3="0.326698"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.118926"
                        y3="0.281429"
                        z3="1.396928"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.838445"
                        y3="-0.885324"
                        z3="1.856551"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.582005"
                        y3="0.874618"
                        z3="2.099049"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.192968"
                        y3="-0.458192"
                        z3="-1.12562"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.665275"
                        y3="-0.888472"
                        z3="-1.930435"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.252271"
                        y3="-1.809436"
                        z3="-0.50251"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.917859"
                        y3="1.614487"
                        z3="-0.823242"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.688363"
                        y3="2.461002"
                        z3="0.108168"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.306607"
                        y3="1.857153"
                        z3="-1.540486"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.490729"
                        y3="-2.471666"
                        z3="-0.499416"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.572965"
                        y3="2.662915"
                        z3="-0.612842"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.942222"
                        y3="2.818991"
                        z3="1.047536"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.366206"
                        y3="1.793231"
                        z3="0.707009"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.13419999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H13N3O6/c1-6-7(12(15)16)5-8(13(17)18)9(11(2,3)4)10(6)14(19)20/h5H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,12,13,14,19,17,18,16,11,15,10,9,8,7,5,6,3,4,1,2/E:(2,3,4)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:33O1O1O1O1O1O1NNNCC3CCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s10;s10;s10;s10;s7s11;s8s11;s15;s9s17;s16s18;s17;s12;s12;s12;s13;s13;s13;s14;s14;s14;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
