<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000292275</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-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="-0.08538"
                        y3="-2.39314"
                        z3="-0.32391"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.46719"
                        y3="1.73253"
                        z3="0.14169"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.38013"
                        y3="1.78088"
                        z3="-0.03107"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.72927"
                        y3="-0.3419"
                        z3="-0.24593"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.6091"
                        y3="-0.39127"
                        z3="-0.08667"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.9933"
                        y3="0.62741"
                        z3="-0.13292"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.04062"
                        y3="-0.10991"
                        z3="0.00461"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.1496"
                        y3="0.94669"
                        z3="0.12724"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.22903"
                        y3="-0.07294"
                        z3="-0.0916"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.67671"
                        y3="0.54395"
                        z3="0.03191"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.70634"
                        y3="-1.16178"
                        z3="-0.22101"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.27506"
                        y3="1.2266"
                        z3="0.02091"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.53373"
                        y3="0.30998"
                        z3="0.10482"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.07209"
                        y3="-0.94102"
                        z3="-0.23493"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.5374"
                        y3="0.38618"
                        z3="-0.11869"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.65547"
                        y3="1.45964"
                        z3="0.00779"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.93466"
                        y3="-3.55994"
                        z3="-0.4592"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.13396"
                        y3="-0.84673"
                        z3="0.83006"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.17668"
                        y3="-0.68665"
                        z3="-0.93436"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.05143"
                        y3="1.68659"
                        z3="-0.69431"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.00732"
                        y3="1.52903"
                        z3="1.06147"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.82702"
                        y3="-1.39183"
                        z3="-0.17796"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.4160"
                        y3="2.07675"
                        z3="0.12089"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.67585"
                        y3="-0.39309"
                        z3="0.93362"/>
                  <atom elementType="H"
                        id="a25"
                        x3="7.31644"
                        y3="1.07458"
                        z3="0.19283"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.71986"
                        y3="-0.23549"
                        z3="-0.8275"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.79715"
                        y3="-1.75324"
                        z3="-0.33215"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.04142"
                        y3="2.48182"
                        z3="0.09657"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.19311"
                        y3="-4.36746"
                        z3="-0.51823"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.52236"
                        y3="-3.49684"
                        z3="-1.38035"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.56931"
                        y3="-3.67201"
                        z3="0.42541"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <formula concise="C11H14N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.12869999999987</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/C11H14N2O4/c1-3-4-11(14)12-9-6-5-8(13(15)16)7-10(9)17-2/h5-7,12H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,8,7,16,12,14,15,9,11,10,5,6,2,3,4,1/E:(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:31OO1O1O1NNCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s5;s2s5s7;s1s9;s9;s8;s11;s6s14;s12s15;s1;s7;s7;s8;s8;s5;s12;s13;s13;s13;s14;s16;s17;s17;s17;/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-6114.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=000292275.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000292275</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 16 16 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">0 0 0 0 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 3 4 5 5 5 6 7 7 7 7 8 8 8 9 9 11 12 12 13 13 13 14 14 15 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">11 17 10 6 6 9 10 22 15 8 10 18 19 13 20 21 11 12 14 16 23 24 25 26 15 27 16 28 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.3829 1.4495 1.2119 1.2209 1.2223 1.4163 1.4243 1.0281 1.4758 1.5366 1.5128 1.1104 1.1103 1.5237 1.11 1.11 1.4413 1.3984 1.3836 1.4 1.1001 1.0961 1.0977 1.0961 1.4112 1.0931 1.395 1.0962 1.0979 1.0945 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">11 9 9 10 3 3 4 8 8 8 10 10 18 7 7 7 13 13 20 5 5 11 2 2 5 1 1 9 9 9 16 8 8 8 24 24 25 11 11 15 6 6 14 12 12 15 1 1 1 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">17 10 22 22 4 15 15 10 18 19 18 19 19 13 20 21 20 21 21 11 12 12 5 7 7 9 14 14 16 23 23 24 25 26 25 26 26 15 27 27 14 16 16 15 28 28 29 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">117.4273 125.6697 115.1497 119.1806 124.4845 117.7883 117.7272 110.6116 109.6502 109.6466 110.4372 110.5027 105.8833 111.5356 109.6002 109.5958 110.3652 110.3676 105.1821 117.5741 124.0445 118.3814 121.4641 125.5499 112.986 112.8275 125.7728 121.3997 120.621 119.9336 119.4454 112.0051 110.8227 112.007 107.08 107.574 107.0822 118.3412 122.487 119.1718 118.5689 119.9178 121.5133 119.7434 120.1057 120.1509 101.6155 110.2892 110.2881 111.0889 111.0874 112.0111</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">17 17 11 11 11 10 10 22 22 9 9 22 22 3 3 4 4 10 10 10 18 18 18 19 19 19 8 8 18 18 19 19 7 7 7 20 20 20 21 21 21 5 5 12 12 5 5 11 11 1 1 9 9 9 9 23 23 11 11 27 27 6 6 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">11 11 17 17 17 9 9 9 9 10 10 10 10 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">9 14 29 30 31 11 12 11 12 2 7 2 7 14 16 14 16 13 20 21 13 20 21 13 20 21 2 5 2 5 2 5 24 25 26 24 25 26 24 25 26 1 14 1 14 16 23 16 23 15 27 15 27 15 28 15 28 6 16 6 16 12 28 12 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">-179.9744 0.0303 179.9819 62.1013 -62.1397 -179.9705 0.0307 0.0145 -179.9843 -0.0126 179.9678 -179.997 -0.0165 179.9808 -0.0192 -0.0194 179.9806 179.8859 -57.59 57.3618 57.8515 -179.6243 -64.6726 -58.0 64.5241 179.4759 -0.3686 179.6519 121.2027 -58.7768 -121.9794 58.0411 -60.5001 179.987 60.47 177.4157 57.9028 -61.6142 61.5801 -57.9327 -177.4497 0.0014 179.997 -179.9997 -0.0042 -179.9976 0.0015 0.0036 -179.9973 179.9965 -0.0036 0.0015 -179.9986 -0.0005 179.9995 -179.9997 0.0004 -179.9983 0.0017 0.0018 -179.9982 179.9978 -0.0022 -0.0022 179.9977</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">158</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8515 NPrTT= 43764 LenC2= 7313 LenP2D= 23794.</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= 198 RedAO= T EigKep= 3.06D-04 NBF= 198</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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 21 out of a maximum of 158</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="87">0.00052 0.00214 0.00389 0.00689 0.01041 0.01279 0.01425 0.01548 0.01649 0.01845 0.01913 0.02004 0.02044 0.02096 0.02118 0.02125 0.02185 0.02809 0.03528 0.03692 0.04157 0.04756 0.05362 0.05455 0.05580 0.08208 0.09071 0.09969 0.10094 0.10624 0.12189 0.13067 0.14237 0.15151 0.15760 0.15969 0.16003 0.16014 0.16021 0.16053 0.16169 0.16690 0.17006 0.20616 0.21503 0.21823 0.22848 0.23028 0.24383 0.24955 0.25019 0.25172 0.25447 0.25912 0.26623 0.28844 0.30155 0.31017 0.31144 0.32444 0.32594 0.32622 0.32705 0.33699 0.33766 0.33923 0.34016 0.34120 0.34161 0.34255 0.34308 0.34424 0.37295 0.39055 0.40533 0.41530 0.42495 0.43176 0.44217 0.45006 0.45374 0.47816 0.50886 0.55140 0.66583 0.90492 0.95938</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.54594936D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00106993 0.00000083</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000064 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="148">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="148">2.65343 2.77428 2.39073 2.44364 2.44998 2.66008 2.65055 1.93797 2.78536 2.92604 2.89262 2.09632 2.09351 2.91435 2.09263 2.08812 2.71606 2.67940 2.64590 2.66070 2.06138 2.09086 2.08781 2.09114 2.67589 2.06365 2.66353 2.06449 2.07728 2.08986 2.08976 2.05517 2.24093 1.98760 2.05461 2.15922 2.06473 2.05924 1.95776 1.89529 1.92669 1.87309 1.94322 1.86392 1.95695 1.90854 1.88787 1.91959 1.92792 1.86015 2.02189 2.18077 2.08052 2.14680 2.13917 1.99710 1.98893 2.18104 2.11321 2.09690 2.06867 2.11761 1.93799 1.93615 1.94726 1.87994 1.88049 1.87920 2.06168 2.14933 2.07217 2.06283 2.08838 2.13197 2.08209 2.11655 2.08455 1.83800 1.93346 1.93357 1.91955 1.91937 1.91855 3.14119 -0.00002 3.14126 1.06659 -1.06741 -3.13032 0.01128 0.00143 -3.14016 -0.02437 3.10175 3.12739 -0.02968 -3.14060 -0.00060 0.00082 3.14083 3.00893 -1.14035 0.87885 0.94175 3.07565 -1.18834 -1.09612 1.03778 3.05698 -0.76105 2.39594 1.31922 -1.80698 -2.93002 0.22697 -1.05364 3.13960 1.04443 3.10194 1.01200 -1.08318 1.05343 -1.03651 -3.13169 -0.00135 3.13988 3.14025 -0.00171 -3.13953 0.00270 0.00206 -3.13890 3.14143 -0.00048 0.00025 3.14153 -0.00097 3.14154 3.13998 -0.00070 3.14086 0.00090 -0.00043 -3.14039 -3.14049 0.00020 -0.00054 3.14015</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="148">0.00000 0.00000 -0.00003 -0.00002 0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="148">0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00010 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00007 -0.00007 0.00009 -0.00011 0.00002 -0.00003 -0.00002 0.00004 -0.00001 0.00006 -0.00003 0.00004 -0.00001 -0.00003 -0.00001 0.00009 -0.00008 -0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00006 -0.00004 0.00000 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00004 0.00001 -0.00002 -0.00004 -0.00003 -0.00008 -0.00023 -0.00005 -0.00020 0.00012 0.00013 0.00009 0.00010 -0.00003 -0.00002 0.00002 0.00004 0.00038 0.00033 0.00030 0.00021 0.00016 0.00013 0.00020 0.00015 0.00012 0.00197 0.00196 0.00213 0.00212 0.00214 0.00212 0.00006 0.00004 -0.00001 0.00012 0.00009 0.00005 0.00013 0.00010 0.00006 -0.00015 -0.00012 -0.00001 0.00002 0.00013 0.00015 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00004 0.00003 0.00001 0.00004 0.00002 -0.00003 0.00001 -0.00001 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="148">0.00001 0.00000 -0.00003 -0.00002 0.00005 -0.00003 0.00004 0.00000 -0.00005 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00008 -0.00006 -0.00001 0.00006 0.00006 -0.00011 -0.00004 0.00003 0.00006 0.00002 0.00004 0.00000 -0.00001 0.00002 -0.00002 0.00006 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00005 -0.00002 -0.00004 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00006 0.00000 -0.00007 -0.00007 -0.00007 0.00007 -0.00011 0.00008 -0.00010 0.00005 -0.00008 0.00004 -0.00009 0.00002 0.00004 -0.00004 -0.00001 0.00018 0.00016 0.00020 0.00022 0.00020 0.00024 0.00023 0.00021 0.00025 -0.00024 -0.00011 -0.00033 -0.00020 -0.00023 -0.00010 -0.00016 -0.00015 -0.00011 -0.00007 -0.00007 -0.00002 -0.00017 -0.00017 -0.00012 -0.00014 -0.00008 0.00003 0.00009 0.00013 0.00021 -0.00006 0.00002 0.00004 -0.00002 -0.00003 -0.00009 -0.00003 0.00005 -0.00011 -0.00003 -0.00004 -0.00006 0.00002 0.00000 0.00006 -0.00001 0.00009 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="148">0.00001 -0.00001 -0.00006 -0.00002 0.00007 -0.00002 0.00007 0.00000 -0.00006 0.00011 0.00002 -0.00003 -0.00002 0.00000 -0.00001 -0.00003 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00006 -0.00002 -0.00014 0.00008 -0.00006 0.00008 -0.00014 -0.00006 0.00007 0.00005 0.00008 0.00000 0.00003 -0.00002 -0.00001 -0.00003 0.00014 -0.00011 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00004 0.00004 0.00004 -0.00007 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00010 0.00001 -0.00009 -0.00011 -0.00010 0.00000 -0.00034 0.00004 -0.00029 0.00017 0.00005 0.00013 0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00056 0.00049 0.00050 0.00044 0.00037 0.00038 0.00043 0.00036 0.00037 0.00173 0.00185 0.00180 0.00191 0.00191 0.00203 -0.00009 -0.00012 -0.00011 0.00004 0.00002 0.00002 -0.00004 -0.00006 -0.00006 -0.00030 -0.00021 0.00001 0.00010 0.00026 0.00036 -0.00008 0.00001 0.00006 -0.00002 -0.00004 -0.00012 -0.00001 0.00003 -0.00010 -0.00007 -0.00001 -0.00005 0.00007 0.00002 0.00003 0.00000 0.00008 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="148">2.65344 2.77428 2.39068 2.44362 2.45005 2.66006 2.65062 1.93797 2.78531 2.92615 2.89264 2.09630 2.09349 2.91435 2.09262 2.08809 2.71608 2.67938 2.64588 2.66072 2.06139 2.09086 2.08779 2.09113 2.67591 2.06365 2.66352 2.06448 2.07728 2.08985 2.08976 2.05515 2.24093 1.98759 2.05463 2.15920 2.06475 2.05923 1.95782 1.89527 1.92655 1.87316 1.94317 1.86400 1.95682 1.90848 1.88794 1.91965 1.92800 1.86015 2.02193 2.18075 2.08051 2.14677 2.13932 1.99699 1.98892 2.18103 2.11323 2.09691 2.06870 2.11758 1.93803 1.93618 1.94718 1.87991 1.88049 1.87922 2.06166 2.14935 2.07218 2.06283 2.08836 2.13199 2.08207 2.11653 2.08458 1.83801 1.93347 1.93356 1.91956 1.91937 1.91854 3.14129 -0.00001 3.14117 1.06648 -1.06751 -3.13032 0.01094 0.00147 -3.14045 -0.02420 3.10180 3.12752 -0.02966 -3.14062 -0.00057 0.00081 3.14085 3.00950 -1.13986 0.87935 0.94219 3.07602 -1.18796 -1.09569 1.03814 3.05735 -0.75932 2.39779 1.32102 -1.80506 -2.92811 0.22900 -1.05374 3.13948 1.04431 3.10198 1.01202 -1.08315 1.05339 -1.03658 -3.13175 -0.00164 3.13967 3.14026 -0.00161 -3.13927 0.00305 0.00198 -3.13888 3.14149 -0.00049 0.00021 3.14141 -0.00097 3.14157 3.13987 -0.00077 3.14085 0.00084 -0.00036 -3.14037 -3.14045 0.00020 -0.00047 3.14019</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">0.000044 0.000008 0.004936 0.001070</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">-3.043271e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 3 4 5 5 5 6 7 7 7 7 8 8 8 9 9 11 12 12 13 13 13 14 14 15 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">11 17 10 6 6 9 10 22 15 8 10 18 19 13 20 21 11 12 14 16 23 24 25 26 15 27 16 28 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4041 1.4681 1.2651 1.2931 1.2965 1.4077 1.4026 1.0255 1.474 1.5484 1.5307 1.1093 1.1078 1.5422 1.1074 1.105 1.4373 1.4179 1.4002 1.408 1.0908 1.1064 1.1048 1.1066 1.416 1.092 1.4095 1.0925 1.0992 1.1059 1.1059</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">11 9 9 10 3 3 4 8 8 8 10 10 18 7 7 7 13 13 20 5 5 11 2 2 5 1 1 9 9 9 16 8 8 8 24 24 25 11 11 15 6 6 14 12 12 15 1 1 1 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">17 10 22 22 4 15 15 10 18 19 18 19 19 13 20 21 20 21 21 11 12 12 5 7 7 9 14 14 16 23 23 24 25 26 25 26 26 15 27 27 14 16 16 15 28 28 29 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">117.7525 128.3961 113.8812 117.7205 123.7143 118.3001 117.9856 112.1713 108.5919 110.3911 107.3199 111.3385 106.7949 112.1252 109.3516 108.167 109.9845 110.4617 106.5786 115.846 124.9491 119.2049 123.0026 122.5656 114.4256 113.9575 124.9643 121.0781 120.1435 118.5261 121.3304 111.0388 110.9332 111.5695 107.7125 107.7441 107.67 118.1256 123.1478 118.7266 118.1914 119.6555 122.153 119.2947 121.2694 119.4359 105.3099 110.7791 110.7854 109.9822 109.9718 109.9246</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">17 17 11 11 11 10 10 22 22 9 9 22 22 3 3 4 4 10 10 10 18 18 18 19 19 19 8 8 18 18 19 19 7 7 7 20 20 20 21 21 21 5 5 12 12 5 5 11 11 1 1 9 9 9 9 23 23 11 11 27 27 6 6 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">11 11 17 17 17 9 9 9 9 10 10 10 10 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">9 14 29 30 31 11 12 11 12 2 7 2 7 14 16 14 16 13 20 21 13 20 21 13 20 21 2 5 2 5 2 5 24 25 26 24 25 26 24 25 26 1 14 1 14 16 23 16 23 15 27 15 27 15 28 15 28 6 16 6 16 12 28 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">179.9768 -0.0012 179.981 61.1109 -61.158 -179.354 0.6461 0.0821 -179.9179 -1.3964 177.7172 179.1861 -1.7003 -179.9433 -0.0341 0.0472 179.9564 172.3992 -65.3373 50.3544 53.9581 176.2216 -68.0867 -62.8032 59.4603 175.152 -43.6047 137.2774 75.5858 -103.5321 -167.8775 13.0046 -60.3692 179.8858 59.8412 177.7282 57.9831 -62.0615 60.3572 -59.3878 -179.4324 -0.0771 179.9018 179.9229 -0.0982 -179.8818 0.1544 0.1182 -179.8455 179.9908 -0.0274 0.0143 179.9961 -0.0554 179.9972 179.9074 -0.04 179.9581 0.0513 -0.0246 -179.9314 -179.9366 0.0117 -0.0312</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.085383"
                                 y3="-2.393138"
                                 z3="-0.323907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.467191"
                                 y3="1.732534"
                                 z3="0.141693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.380125"
                                 y3="1.780884"
                                 z3="-0.031074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.729269"
                                 y3="-0.341898"
                                 z3="-0.245934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.609097"
                                 y3="-0.391272"
                                 z3="-0.086674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.993296"
                                 y3="0.627413"
                                 z3="-0.132922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.040621"
                                 y3="-0.10991"
                                 z3="0.004609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.149604"
                                 y3="0.946687"
                                 z3="0.127236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.229034"
                                 y3="-0.072941"
                                 z3="-0.091603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.676706"
                                 y3="0.543952"
                                 z3="0.031907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.706335"
                                 y3="-1.16178"
                                 z3="-0.221009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.275061"
                                 y3="1.226604"
                                 z3="0.020913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.533729"
                                 y3="0.309983"
                                 z3="0.104817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.07209"
                                 y3="-0.94102"
                                 z3="-0.234934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.537404"
                                 y3="0.386176"
                                 z3="-0.118687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.655468"
                                 y3="1.459637"
                                 z3="0.007785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.934658"
                                 y3="-3.55994"
                                 z3="-0.459196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.133963"
                                 y3="-0.846731"
                                 z3="0.830061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.176677"
                                 y3="-0.686652"
                                 z3="-0.934359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.051429"
                                 y3="1.686591"
                                 z3="-0.694308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.007318"
                                 y3="1.529027"
                                 z3="1.06147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.827023"
                                 y3="-1.391832"
                                 z3="-0.17796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.416003"
                                 y3="2.076747"
                                 z3="0.120889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.675847"
                                 y3="-0.39309"
                                 z3="0.933616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="7.31644"
                                 y3="1.074579"
                                 z3="0.192825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.719856"
                                 y3="-0.235485"
                                 z3="-0.827503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.79715"
                                 y3="-1.753244"
                                 z3="-0.332147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.041418"
                                 y3="2.481821"
                                 z3="0.096568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.193114"
                                 y3="-4.367455"
                                 z3="-0.518231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.522357"
                                 y3="-3.496837"
                                 z3="-1.380354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.569309"
                                 y3="-3.672009"
                                 z3="0.425413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C11H14N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.12869999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N2O4/c1-3-4-11(14)12-9-6-5-8(13(15)16)7-10(9)17-2/h5-7,12H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,8,7,16,12,14,15,9,11,10,5,6,2,3,4,1/E:(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:31OO1O1O1NNCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s5;s2s5s7;s1s9;s9;s8;s11;s6s14;s12s15;s1;s7;s7;s8;s8;s5;s12;s13;s13;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            dictRef="cc:occupation"
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                            size="198">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="198">1.13225 0.85945 0.93709 0.89724 1.17105 0.97334 1.31375 0.38421 0.15547 0.48203 1.13242 0.85926 0.97078 0.83983 1.32618 1.08269 1.01179 0.42145 0.19717 0.36401 1.13259 0.85894 0.98134 0.90443 1.33373 0.96777 1.05064 0.40836 0.19523 0.35599 1.13258 0.85896 0.97999 0.90451 1.21452 1.08639 1.05371 0.34236 0.26780 0.36075 1.15916 0.83108 0.82222 0.76553 0.95766 1.00325 1.15205 0.11096 0.17595 0.48229 1.15949 0.83052 0.90048 0.56031 1.03190 0.96824 0.98418 0.18758 0.05576 0.29402 1.17423 0.81415 0.72326 0.65916 0.86737 0.90263 0.92265 0.09038 0.17847 0.21999 1.17427 0.81431 0.72418 0.60133 0.84994 0.88138 0.93318 0.02467 0.10962 0.22119 1.17435 0.81398 0.76471 0.32708 0.82259 0.95065 0.81251 -0.06619 -0.07927 0.19730 1.17453 0.81400 0.79300 0.24826 0.90491 0.85919 0.72958 0.05192 0.04246 0.14981 1.17435 0.81386 0.76916 0.30162 0.93854 0.78330 0.84499 0.00309 -0.05525 0.20878 1.17431 0.81404 0.74977 0.55679 0.94144 0.93247 0.76860 0.01738 0.08517 0.23281 1.17421 0.81435 0.72517 0.67843 0.88577 0.91489 0.92209 0.15159 0.21426 0.21622 1.17424 0.81404 0.74293 0.56325 0.92680 0.93643 0.80475 0.13461 0.14602 0.25964 1.17433 0.81391 0.76369 0.36937 0.78665 0.94696 0.86249 -0.05476 -0.27755 0.22202 1.17434 0.81401 0.75033 0.57912 0.92477 0.95134 0.75515 0.11487 0.13969 0.21736 1.17433 0.81426 0.75199 0.68712 0.90164 0.76833 0.97848 0.16150 0.10737 0.18429 0.50690 0.25660 0.50699 0.25685 0.51070 0.26772 0.51063 0.26736 0.48503 0.17189 0.49947 0.18364 0.51485 0.27524 0.51377 0.25754 0.51486 0.27527 0.50550 0.19824 0.50608 0.21126 0.51372 0.24350 0.51528 0.24853 0.51529 0.24853</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.6653 -5.4720 -0.3837</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.8858</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-118.4913 -91.9482 -99.4640</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.4780 -0.7614 1.2970</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-15.1901 11.3530 3.8371 2.4780 -0.7614 1.2970</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">137.4009 -45.5042 25.9659 -35.6234 -34.8343 12.2640 -25.5122 2.0532 2.4740 -2.1854</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7303.2147 -1197.3606 -144.3217 -0.1711 -115.5622 -75.7731 -41.1740 -85.8270 -64.0338 -1401.7349 -1097.4697 -249.8834 -24.6417 -25.4045 -42.1273</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="0.033196"
                                 y3="-2.300965"
                                 z3="-0.421933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.491412"
                                 y3="1.841826"
                                 z3="0.625367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.515357"
                                 y3="1.733141"
                                 z3="-0.030021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.748057"
                                 y3="-0.490883"
                                 z3="-0.49225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.591307"
                                 y3="-0.265495"
                                 z3="0.125476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.026385"
                                 y3="0.551233"
                                 z3="-0.220164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.028253"
                                 y3="-0.065182"
                                 z3="0.452827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.113254"
                                 y3="0.776756"
                                 z3="-0.262321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.215756"
                                 y3="0.025622"
                                 z3="0.057641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.653332"
                                 y3="0.606109"
                                 z3="0.407843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.64583"
                                 y3="-1.085298"
                                 z3="-0.241181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.35397"
                                 y3="1.30816"
                                 z3="0.259855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.527499"
                                 y3="0.197054"
                                 z3="-0.056756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.033136"
                                 y3="-0.919788"
                                 z3="-0.332881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.566214"
                                 y3="0.375166"
                                 z3="-0.123046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.747959"
                                 y3="1.484716"
                                 z3="0.170202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.767675"
                                 y3="-3.491996"
                                 z3="-0.730687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.309392"
                                 y3="-0.170857"
                                 z3="1.520722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.99155"
                                 y3="-1.08798"
                                 z3="0.028753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.88071"
                                 y3="0.832872"
                                 z3="-1.343545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.059083"
                                 y3="1.809894"
                                 z3="0.12586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.816412"
                                 y3="-1.250403"
                                 z3="-0.050572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.310399"
                                 y3="2.143934"
                                 z3="0.483498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.7939"
                                 y3="0.170943"
                                 z3="1.016811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="7.285079"
                                 y3="0.810928"
                                 z3="-0.576238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.605095"
                                 y3="-0.834883"
                                 z3="-0.448685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.71871"
                                 y3="-1.739482"
                                 z3="-0.557911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.206421"
                                 y3="2.464552"
                                 z3="0.322663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.042278"
                                 y3="-4.312049"
                                 z3="-0.828968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.318624"
                                 y3="-3.358956"
                                 z3="-1.680311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.476911"
                                 y3="-3.711289"
                                 z3="0.08895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C11H14N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.12869999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N2O4/c1-3-4-11(14)12-9-6-5-8(13(15)16)7-10(9)17-2/h5-7,12H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,8,7,16,12,14,15,9,11,10,5,6,2,3,4,1/E:(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:31OO1O1O1NNCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s5;s2s5s7;s1s9;s9;s8;s11;s6s14;s12s15;s1;s7;s7;s8;s8;s5;s12;s13;s13;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 4.929744 0.000000 6.092368 7.038194 0.000000 5.112897 7.687686 2.283438 0.000000 2.621164 2.345396 6.427292 6.373376 0.000000 4.965475 6.697928 1.293119 1.296475 5.687264 0.000000 4.660946 2.455265 8.744163 8.837308 2.466980 8.106176 0.000000 5.941786 2.965875 9.678780 9.945110 3.693343 9.142518 1.548393 0.000000 2.382504 2.966398 5.030581 5.020817 1.407654 4.283597 3.833999 4.965084 0.000000 4.000590 1.265121 7.269941 7.536187 1.402613 6.709398 1.530707 2.555280 2.530095 0.000000 1.404134 4.377357 4.791809 4.152665 2.410663 3.755906 4.834185 6.052664 1.437279 3.763849 0.000000 3.693307 2.917979 4.193063 4.807308 2.505704 3.780210 4.596433 5.517753 1.417880 3.091706 2.462694 0.000000 6.967742 4.411413 11.149213 11.304914 4.961164 10.561090 2.564112 1.542207 6.315107 3.923308 7.289382 6.977781 0.000000 2.487028 5.386677 3.645707 2.753207 3.711439 2.479848 6.171558 7.345347 2.470592 4.983976 1.400150 2.852137 8.637596 0.000000 3.742718 5.318909 2.377375 2.376298 4.213928 1.473951 6.634194 7.691221 2.809659 5.251555 2.415530 2.431278 9.095698 1.416018 0.000000 4.225460 4.278665 2.785731 3.652728 3.770403 2.492990 5.987211 6.911188 2.449041 4.494417 2.826464 1.407982 8.378114 2.473066 1.409481 0.000000 1.468087 6.396107 6.468239 4.990688 4.087556 5.218000 6.012045 7.281959 3.736607 5.458388 2.458995 4.918721 8.202612 2.894114 4.308005 5.151720 0.000000 5.157240 2.856152 9.160034 9.283957 3.056740 8.546185 1.109327 2.173340 4.351674 2.141194 5.338046 5.052151 2.746597 6.650144 7.090421 6.423109 6.471122 0.000000 4.164494 3.345164 8.962681 8.775460 2.539094 8.187567 1.107837 2.195492 3.936694 2.191911 4.645230 4.967740 2.844234 6.037873 6.720722 6.291322 5.385746 1.779919 0.000000 5.845399 3.256277 9.530053 9.756545 3.766245 8.982073 2.181773 1.107371 4.937283 2.842533 5.952917 5.495331 2.184491 7.203785 7.560144 6.830489 7.140331 3.088349 2.522594 0.000000 6.516039 2.616000 9.576017 10.092354 4.041375 9.178762 2.164584 1.104986 5.161985 2.704856 6.408033 5.437907 2.188800 7.613224 7.763088 6.814949 7.924318 2.535951 3.089778 1.773567 0.000000 2.102723 3.236418 6.999518 6.623005 1.025528 6.116611 2.559376 3.876000 2.049890 2.087395 2.475121 3.369446 4.928440 3.874019 4.674947 4.498261 3.487807 3.138366 2.182636 3.924505 4.462226 0.000000 4.544642 2.206404 4.870357 5.786391 2.752137 4.673278 4.324763 5.049043 2.162767 2.803563 3.444921 1.090835 6.537167 3.942718 3.430938 2.183932 5.865168 4.735614 4.919648 5.093596 4.773834 3.751644 0.000000 7.340806 4.632114 11.464538 11.658990 5.296407 10.897398 2.832425 2.197217 6.649293 4.207673 7.649201 7.277245 1.106435 8.995995 9.431474 8.683669 8.581858 2.558033 3.227121 3.109618 2.547459 5.285350 6.798008 0.000000 7.892876 5.048351 11.849014 12.103641 5.836962 11.320047 3.526111 2.194662 7.140997 4.739562 8.161327 7.700738 1.104821 9.480704 9.871334 9.088836 9.131586 3.770392 3.849572 2.523932 2.538885 5.867856 7.179563 1.785678 0.000000 6.733496 5.024016 11.420792 11.358446 5.078576 10.723894 2.836420 2.204020 6.466876 4.292613 7.258215 7.315959 1.106582 8.639425 9.256520 8.691207 7.842035 3.096732 2.668825 2.560407 3.116906 4.823136 7.026060 1.787459 1.785312 0.000000 2.811893 6.432052 3.945341 2.383602 4.606072 2.659221 7.024699 8.231554 3.479309 5.940818 2.196612 3.943204 9.460112 1.092039 2.164278 3.444990 2.628249 7.495033 6.767290 8.061353 8.576694 4.589545 5.033980 9.829508 10.323794 9.368222 0.000000 5.317938 4.748585 2.447557 3.982285 4.681323 2.695871 6.729611 7.534488 3.447544 5.203678 3.918521 2.184665 9.031438 3.451597 2.166481 1.092479 6.217717 7.129976 7.149945 7.460969 7.297592 5.488477 2.542252 9.313875 9.676316 9.440555 4.325708 0.000000 2.053250 6.812111 7.562478 6.071164 4.467008 6.316269 6.020640 7.266122 4.434867 5.743195 3.334919 5.733187 8.005642 3.964474 5.370155 6.124555 1.099248 6.450392 5.234699 7.139384 8.025819 3.665283 6.597474 8.380779 8.944212 7.511516 3.722212 7.206392 0.000000 2.128445 6.846945 6.234742 4.625833 4.614982 4.975296 6.632370 7.777137 4.102459 5.988202 2.773674 5.145558 8.766002 2.876741 4.233818 5.202872 1.105907 7.217005 6.022971 7.491100 8.405618 4.114668 6.133318 9.249200 9.624480 8.406734 2.417172 6.222004 1.806165 0.000000 2.128483 6.846344 6.236035 4.627007 4.613978 4.976390 6.613119 7.980991 4.102513 5.983355 2.774078 5.146365 8.908814 2.877466 4.234459 5.203704 1.105853 6.932961 6.065430 7.944859 8.555936 4.113563 6.134638 9.183625 9.882581 8.595441 2.418371 6.223168 1.806006 1.810933 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9630609 0.1941119 0.1633531</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= 188 188 188 189 189 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8515 NPrTT= 43764 LenC2= 7302 LenP2D= 23714.</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= 198 RedAO= T EigKep= 3.31D-04 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 188 188 188 189 189 MxSgAt= 31 MxSgA2= 31.</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">-836.391906274940</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.413247055541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021340780600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.901659226648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.511587828892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.617223434443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.715564207794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.780213722099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162990287657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.815241042047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035027319948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.833758896348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018517854301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.843934957685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010176061337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.845969897141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002034939456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.846147804564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000177907424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.846182769679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034965114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.846218819830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036050151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.846246766748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027946919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.846255607141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008840392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.846327245007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071637867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.846326956755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000288252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.846327411507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000454752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.846327448686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.846327529573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.846327538542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.846327538822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.846327538873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.846327538876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-836.846327539</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">8.339441069507e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.292881206877e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.453558596603e+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=198153351.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138600 IEndB=      138600 NGot=   402653184 MDV=   208440034</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208440034 LenY=   208400389</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=  19701 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.22890984e+00 -2.15283223e+00 -1.50975285e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">8 8 8 8 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 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007433687 -0.000787621 0.000110170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003648440 0.071390843 0.006833154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028658315 0.092312454 0.008204402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.056786938 -0.079227434 -0.009144396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004200212 0.000729223 -0.000057649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.072289962 -0.011173797 0.000778841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009685019 -0.000511008 0.000154856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001906295 0.005793205 0.000597984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007774765 -0.010318307 -0.000792419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008524348 -0.074287800 -0.007429584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017688538 0.011414641 0.001574914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004676238 0.019876836 0.002047242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006428388 0.002565186 0.000397956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012836482 -0.003449835 -0.000684260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005179855 -0.004208998 -0.000226295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004694326 0.011106335 0.000947441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012708681 -0.005735448 -0.000218129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001624851 0.000700360 -0.000109615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001661226 0.000710154 0.000174221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000366632 -0.002339234 0.001394895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000299548 -0.002141745 -0.001878403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000899795 0.003163137 0.000254561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003984894 -0.007173157 -0.000803292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000050134 -0.004525914 0.005252549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003846742 0.003344645 0.000385910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000285734 -0.003560050 -0.005981139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000425828 0.001024885 0.000100040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000521553 -0.002702358 -0.000283222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005394970 -0.006858256 -0.000803274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005708457 -0.002147064 -0.004761268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005904632 -0.002983881 0.003963810</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.092312454</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020061593</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">-836.867181236774</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.867194205880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012969106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.867193883261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000322619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.867194228529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000345268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.867194241113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.867194248527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.867194249016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.867194249031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.867194249040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-836.867194249</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.330299570170e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.267946351757e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.441630359752e+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=198153351.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138600 IEndB=      138600 NGot=   402653184 MDV=   208440034</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208440034 LenY=   208400389</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=  19701 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>
                     <array dataType="xsd:integer" dictRef="x:serial" size="198">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="198">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="198">-18.830167 -18.791814 -18.791513 -18.756800 -14.203239 -14.062621 -10.024335 -9.999129 -9.985315 -9.978319 -9.973077 -9.939659 -9.933327 -9.927884 -9.922970 -9.905911 -9.893188 -1.099857 -1.005735 -0.970565 -0.944255 -0.884964 -0.813551 -0.747786 -0.727223 -0.713983 -0.676878 -0.664230 -0.631324 -0.592168 -0.562951 -0.541274 -0.533778 -0.518235 -0.492662 -0.469225 -0.461233 -0.458212 -0.447075 -0.443076 -0.431011 -0.429415 -0.415842 -0.404024 -0.401977 -0.391035 -0.379120 -0.371851 -0.359320 -0.344656 -0.341708 -0.327902 -0.320312 -0.309456 -0.308456 -0.298790 -0.289457 -0.260953 -0.250472 -0.241216 -0.230861 -0.222223 -0.214590 -0.131792 -0.063727 -0.054504 -0.015954 0.005418 0.058212 0.060002 0.069300 0.080032 0.089308 0.102443 0.106996 0.117347 0.129076 0.133964 0.137744 0.144379 0.144916 0.151726 0.154608 0.159711 0.168486 0.170848 0.175351 0.186180 0.194486 0.198904 0.205790 0.211094 0.226902 0.233787 0.244800 0.246039 0.255874 0.259726 0.266325 0.272609 0.276750 0.286262 0.293940 0.295371 0.305564 0.318510 0.324908 0.327455 0.335098 0.348641 0.358803 0.363144 0.363720 0.370817 0.383903 0.390986 0.398586 0.401986 0.415684 0.432793 0.439664 0.456406 0.472514 0.473776 0.484563 0.504716 0.515757 0.534557 0.540150 0.556376 0.581375 0.589343 0.590944 0.608857 0.623514 0.650866 0.667476 0.681018 0.691314 0.727171 0.739578 0.742596 0.747325 0.774684 0.791576 0.796103 0.821200 0.837398 0.860132 0.891779 0.897898 0.905427 0.921552 0.942551 0.961462 0.965600 1.001424 1.028429 1.029295 1.035256 1.049427 1.057641 1.086220 1.098457 1.099620 1.121909 1.149038 1.150982 1.188306 1.212229 1.256754 1.283818 1.315766 1.366104 1.384965 1.434102 1.494672 1.554847 1.703741 1.735439 1.793028 22.249347 22.411266 22.488084 22.533685 22.547067 22.569930 22.619759 22.639248 22.647778 22.690521 22.754469 31.352123 31.485943 41.456749 41.522359 41.543550 41.571330</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="198">29.116656 29.116868 29.117027 29.117091 22.046900 22.044088 15.957709 15.955112 15.955407 15.958300 15.954163 15.952979 15.954088 15.954106 15.956169 15.958902 15.957697 2.489324 2.511324 2.465352 2.815125 2.141814 1.659856 1.758487 1.535993 1.696160 1.740375 1.621500 1.736967 1.637547 1.761758 1.588551 1.533415 1.511962 2.089694 1.989329 1.671182 1.547648 1.467216 1.222867 1.403339 1.856872 1.302433 1.502668 1.304241 1.503876 1.258491 1.444806 1.617628 1.485528 1.285568 1.853599 1.707883 1.455724 1.296195 1.155947 1.679220 2.410907 2.383336 1.546859 2.583189 2.381029 1.828933 2.433188 1.994268 1.681300 2.068061 1.962608 2.227344 1.695332 1.172406 1.072381 1.990140 2.263668 1.271417 1.753250 1.268159 1.190004 1.309047 2.155134 1.150813 1.853236 1.559515 1.851409 1.258677 1.301341 1.724565 1.899745 1.261000 1.577790 1.132934 2.138974 1.586371 1.976657 1.608128 1.556183 1.836721 1.733470 1.286815 1.259466 1.641916 1.730331 1.401846 1.481974 1.426550 2.262734 1.563676 1.454775 1.358586 1.508914 1.558627 2.133415 1.999181 2.213774 2.007357 1.766514 2.307654 2.652175 2.207649 2.294348 1.957327 1.759968 2.062024 2.161394 2.532091 2.064375 2.147966 1.975507 2.706648 2.311648 2.806119 2.541084 2.260715 2.330751 2.249727 2.432626 2.594174 2.637614 2.274935 2.238435 2.319659 2.641225 2.618356 2.637123 2.596745 2.675228 2.810961 2.338539 2.857455 2.624086 2.933289 2.663107 2.885617 2.771548 3.012999 2.992963 2.821826 2.508587 2.619035 2.864666 2.676727 2.651221 2.768727 2.639316 2.860089 2.835541 2.781953 2.900950 2.761305 2.634775 2.860694 3.126113 2.856935 3.711629 2.987697 3.026183 3.881003 4.838164 5.066220 5.379291 5.400144 57.410315 57.408063 57.390160 57.412105 57.409116 57.406885 57.393990 57.396427 57.372798 57.399499 57.384064 80.066851 80.071859 105.851884 105.841210 105.844848 105.837787</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.330299570170D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4621S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T05:26:23.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.305885 -0.205566 -0.189026 -0.201578 -0.460145 0.027528 -0.552315 -0.334054 0.282290 0.232338 0.217547 -0.272772 -0.696986 -0.502720 0.392887 -0.420988 -0.529306 0.236504 0.236163 0.221575 0.222003 0.343087 0.316885 0.209911 0.228692 0.209869 0.296258 0.282654 0.242783 0.236184 0.236183</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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                           <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">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
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                           <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>
                        </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="198">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="198">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="198">1.13228 0.85944 0.93728 0.90693 1.16643 0.97207 1.30262 0.39117 0.17565 0.47544 1.13252 0.85918 0.97388 0.86068 1.32015 1.03885 1.01982 0.44410 0.21708 0.37655 1.13276 0.85883 0.99088 0.92895 1.30236 0.93515 1.04897 0.41790 0.22398 0.37221 1.13275 0.85885 0.98945 0.92944 1.21880 1.02755 1.04208 0.37788 0.27701 0.37216 1.15915 0.83108 0.82603 0.74758 0.96758 1.01764 1.13694 0.11839 0.18203 0.45682 1.15966 0.83047 0.89366 0.64789 1.00383 0.94239 0.96288 0.17635 0.06227 0.30468 1.17427 0.81417 0.72508 0.66303 0.86203 0.89545 0.92070 0.08933 0.17175 0.20768 1.17429 0.81433 0.72544 0.60595 0.84221 0.90471 0.90822 0.03667 0.15547 0.18017 1.17435 0.81400 0.76508 0.33346 0.82223 0.94326 0.81610 -0.08288 -0.08543 0.18880 1.17458 0.81403 0.79245 0.27085 0.89323 0.84710 0.72407 0.07892 0.03292 0.15590 1.17438 0.81388 0.76696 0.33563 0.92493 0.78269 0.84266 0.00839 -0.05122 0.20183 1.17434 0.81406 0.75153 0.56124 0.93361 0.92297 0.77193 0.02574 0.09916 0.22826 1.17425 0.81438 0.72491 0.68499 0.87470 0.91020 0.91791 0.14617 0.21052 0.22317 1.17427 0.81405 0.74463 0.56946 0.91900 0.93226 0.80201 0.13313 0.14134 0.25187 1.17436 0.81395 0.76408 0.37737 0.77659 0.94503 0.85983 -0.08151 -0.25119 0.20276 1.17436 0.81403 0.75219 0.58230 0.92120 0.94184 0.75638 0.10694 0.13487 0.21248 1.17436 0.81430 0.74942 0.69296 0.90419 0.76593 0.96166 0.17213 0.10730 0.18246 0.50614 0.25688 0.51383 0.27380 0.51337 0.27936 0.51053 0.24533 0.48421 0.16724 0.50287 0.17723 0.51024 0.27871 0.51057 0.26320 0.51107 0.28165 0.50473 0.19577 0.50614 0.20642 0.51223 0.24135 0.51066 0.25286 0.51068 0.25281</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.319308 -0.242811 -0.211994 -0.225956 -0.443239 0.015918 -0.523479 -0.347466 0.311021 0.215946 0.199850 -0.282840 -0.681207 -0.482005 0.418733 -0.396582 -0.524693 0.236977 0.212371 0.207271 0.244133 0.348547 0.319901 0.211047 0.226228 0.207276 0.299501 0.287445 0.246418 0.236483 0.236514</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.26989452e+00 -2.20711132e+00 -2.48960291e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.7695 -5.6099 -0.6328</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.0721</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-122.0819 -92.4083 -100.0931</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.9503 -1.9527 1.3875</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.2208 12.4528 4.7680 0.9503 -1.9527 1.3875</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">159.1582 -52.0427 15.8312 -39.1458 -34.1853 15.4510 -24.4901 -1.0570 -8.1628 -7.0163</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7396.9835 -1148.2405 -201.6590 25.7289 -195.4985 -69.3316 -70.7022 -118.7712 -111.6948 -1416.2616 -1123.4553 -253.9611 -57.7731 -52.4020 -31.2852</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">-836.8671942</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.912E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.598E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-12.8032337,9.2583316,3.5449021,0.7065093,-1.4518139,1.0315779</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H14N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.2698945 -2.2071113 -0.2489603</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="0.03319614"
                        y3="-2.30096461"
                        z3="-0.42193278">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000004591 -0.000009072 -0.000003215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000007154 -0.000032951 -0.000001614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000003505 -0.000023558 -0.000001645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000025433 -0.000038407 -0.000009393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000014756 -0.000005541 0.000014230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000032717 0.000052472 0.000014306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000031495 -0.000048314 0.000036110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000027946 0.000039668 -0.000026451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000005921 0.000004012 -0.000032412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000016140 0.000052473 0.000004607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000017566 0.000008490 0.000009676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000015192 -0.000018710 0.000011835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000985 -0.000002017 0.000006815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003697 -0.000024062 0.000001690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001592 0.000008423 -0.000002536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000022110 -0.000000572 0.000004275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000003342 0.000005308 -0.000008829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001137 0.000010803 -0.000010358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006971 0.000014020 -0.000009526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004195 0.000003568 0.000004138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000546 -0.000004501 0.000001475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002098 -0.000001959 0.000003420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001239 0.000003489 -0.000002786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002852 0.000005040 -0.000002314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001653 0.000001498 0.000004737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000004446 0.000006017 -0.000000054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002359 0.000000961 -0.000003564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000915 -0.000003629 0.000003453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002288 0.000000091 -0.000003720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002224 -0.000001375 0.000000001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002681 -0.000001666 -0.000002351</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.49141243"
                        y3="1.84182572"
                        z3="0.62536659"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.51535747"
                        y3="1.73314096"
                        z3="-0.03002092"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.7480567"
                        y3="-0.49088333"
                        z3="-0.49224954"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.59130719"
                        y3="-0.26549549"
                        z3="0.12547556"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.02638489"
                        y3="0.55123274"
                        z3="-0.22016425"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.02825349"
                        y3="-0.06518167"
                        z3="0.45282735"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.11325356"
                        y3="0.77675609"
                        z3="-0.26232079"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.21575642"
                        y3="0.02562198"
                        z3="0.05764137"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.65333209"
                        y3="0.606109"
                        z3="0.40784283"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.64582998"
                        y3="-1.08529838"
                        z3="-0.24118115"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.35397034"
                        y3="1.30816015"
                        z3="0.25985462"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.52749916"
                        y3="0.1970544"
                        z3="-0.05675648"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.03313622"
                        y3="-0.91978757"
                        z3="-0.33288069"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.56621357"
                        y3="0.37516628"
                        z3="-0.12304646"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.74795913"
                        y3="1.4847158"
                        z3="0.17020228"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.76767491"
                        y3="-3.49199565"
                        z3="-0.73068726"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.30939234"
                        y3="-0.17085683"
                        z3="1.52072235"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.99154978"
                        y3="-1.08798004"
                        z3="0.02875338"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.8807098"
                        y3="0.83287178"
                        z3="-1.34354479"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.0590826"
                        y3="1.80989397"
                        z3="0.12586042"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.81641159"
                        y3="-1.25040326"
                        z3="-0.05057218"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.31039871"
                        y3="2.14393443"
                        z3="0.4834984"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.79389996"
                        y3="0.170943"
                        z3="1.01681123"/>
                  <atom elementType="H"
                        id="a25"
                        x3="7.28507935"
                        y3="0.81092781"
                        z3="-0.57623843"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.60509529"
                        y3="-0.83488267"
                        z3="-0.44868487"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.71871027"
                        y3="-1.73948185"
                        z3="-0.55791071"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.20642134"
                        y3="2.46455211"
                        z3="0.32266343"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.04227818"
                        y3="-4.3120489"
                        z3="-0.82896795"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.31862443"
                        y3="-3.3589558"
                        z3="-1.68031087"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.47691145"
                        y3="-3.71128917"
                        z3="0.08895032"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.12869999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14N2O4/c1-3-4-11(14)12-9-6-5-8(13(15)16)7-10(9)17-2/h5-7,12H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,8,7,16,12,14,15,9,11,10,5,6,2,3,4,1/E:(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:31OO1O1O1NNCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s5;s2s5s7;s1s9;s9;s8;s11;s6s14;s12s15;s1;s7;s7;s8;s8;s5;s12;s13;s13;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000292275</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-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">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H14N2O4)]</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="0.0332"
                        y3="-2.30097"
                        z3="-0.42193"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.49141"
                        y3="1.84183"
                        z3="0.62537"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.51536"
                        y3="1.73314"
                        z3="-0.03002"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.74806"
                        y3="-0.49088"
                        z3="-0.49225"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.59131"
                        y3="-0.2655"
                        z3="0.12548"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.02639"
                        y3="0.55123"
                        z3="-0.22016"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.02825"
                        y3="-0.06518"
                        z3="0.45283"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.11325"
                        y3="0.77676"
                        z3="-0.26232"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.21576"
                        y3="0.02562"
                        z3="0.05764"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.65333"
                        y3="0.60611"
                        z3="0.40784"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.64583"
                        y3="-1.0853"
                        z3="-0.24118"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.35397"
                        y3="1.30816"
                        z3="0.25986"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.5275"
                        y3="0.19705"
                        z3="-0.05676"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.03314"
                        y3="-0.91979"
                        z3="-0.33288"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.56621"
                        y3="0.37517"
                        z3="-0.12305"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.74796"
                        y3="1.48472"
                        z3="0.1702"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.76768"
                        y3="-3.4920"
                        z3="-0.73069"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.30939"
                        y3="-0.17086"
                        z3="1.52072"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.99155"
                        y3="-1.08798"
                        z3="0.02875"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.88071"
                        y3="0.83287"
                        z3="-1.34355"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.05908"
                        y3="1.80989"
                        z3="0.12586"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.81641"
                        y3="-1.2504"
                        z3="-0.05057"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.3104"
                        y3="2.14393"
                        z3="0.4835"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.7939"
                        y3="0.17094"
                        z3="1.01681"/>
                  <atom elementType="H"
                        id="a25"
                        x3="7.28508"
                        y3="0.81093"
                        z3="-0.57624"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.6051"
                        y3="-0.83488"
                        z3="-0.44869"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.71871"
                        y3="-1.73948"
                        z3="-0.55791"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.20642"
                        y3="2.46455"
                        z3="0.32266"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.04228"
                        y3="-4.31205"
                        z3="-0.82897"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.31862"
                        y3="-3.35896"
                        z3="-1.68031"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.47691"
                        y3="-3.71129"
                        z3="0.08895"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
               </bondArray>
               <formula concise="C11H14N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.12869999999987</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/C11H14N2O4/c1-3-4-11(14)12-9-6-5-8(13(15)16)7-10(9)17-2/h5-7,12H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,8,7,16,12,14,15,9,11,10,5,6,2,3,4,1/E:(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:31OO1O1O1NNCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s5;s2s5s7;s1s9;s9;s8;s11;s6s14;s12s15;s1;s7;s7;s8;s8;s5;s12;s13;s13;s13;s14;s16;s17;s17;s17;/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-7134.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=000292275-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000292275</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 16 16 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">0 0 0 0 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000112 0.000037 0.018060 0.005899</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">-1.192396e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1156.4188310493</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">464</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="0.033196"
                                 y3="-2.300965"
                                 z3="-0.421933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.491412"
                                 y3="1.841826"
                                 z3="0.625367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.515357"
                                 y3="1.733141"
                                 z3="-0.030021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.748057"
                                 y3="-0.490883"
                                 z3="-0.49225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.591307"
                                 y3="-0.265495"
                                 z3="0.125476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.026385"
                                 y3="0.551233"
                                 z3="-0.220164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.028253"
                                 y3="-0.065182"
                                 z3="0.452827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.113254"
                                 y3="0.776756"
                                 z3="-0.262321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.215756"
                                 y3="0.025622"
                                 z3="0.057641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.653332"
                                 y3="0.606109"
                                 z3="0.407843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.64583"
                                 y3="-1.085298"
                                 z3="-0.241181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.35397"
                                 y3="1.30816"
                                 z3="0.259855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.527499"
                                 y3="0.197054"
                                 z3="-0.056756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.033136"
                                 y3="-0.919788"
                                 z3="-0.332881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.566214"
                                 y3="0.375166"
                                 z3="-0.123046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.747959"
                                 y3="1.484716"
                                 z3="0.170202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.767675"
                                 y3="-3.491996"
                                 z3="-0.730687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.309392"
                                 y3="-0.170857"
                                 z3="1.520722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.99155"
                                 y3="-1.08798"
                                 z3="0.028753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.88071"
                                 y3="0.832872"
                                 z3="-1.343545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.059083"
                                 y3="1.809894"
                                 z3="0.12586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.816412"
                                 y3="-1.250403"
                                 z3="-0.050572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.310399"
                                 y3="2.143934"
                                 z3="0.483498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.7939"
                                 y3="0.170943"
                                 z3="1.016811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="7.285079"
                                 y3="0.810928"
                                 z3="-0.576238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.605095"
                                 y3="-0.834883"
                                 z3="-0.448685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.71871"
                                 y3="-1.739482"
                                 z3="-0.557911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.206421"
                                 y3="2.464552"
                                 z3="0.322663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.042278"
                                 y3="-4.312049"
                                 z3="-0.828968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.318624"
                                 y3="-3.358956"
                                 z3="-1.680311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.476911"
                                 y3="-3.711289"
                                 z3="0.08895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C11H14N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.12869999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N2O4/c1-3-4-11(14)12-9-6-5-8(13(15)16)7-10(9)17-2/h5-7,12H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,8,7,16,12,14,15,9,11,10,5,6,2,3,4,1/E:(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:31OO1O1O1NNCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s5;s2s5s7;s1s9;s9;s8;s11;s6s14;s12s15;s1;s7;s7;s8;s8;s5;s12;s13;s13;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 4.929744 0.000000 6.092367 7.038193 0.000000 5.112898 7.687686 2.283438 0.000000 2.621165 2.345396 6.427291 6.373376 0.000000 4.965475 6.697927 1.293118 1.296475 5.687264 0.000000 4.660945 2.455266 8.744163 8.837308 2.466980 8.106175 0.000000 5.941787 2.965876 9.678780 9.945111 3.693343 9.142518 1.548394 0.000000 2.382504 2.966398 5.030580 5.020816 1.407655 4.283597 3.833999 4.965085 0.000000 4.000590 1.265121 7.269940 7.536187 1.402612 6.709398 1.530707 2.555280 2.530096 0.000000 1.404135 4.377356 4.791808 4.152666 2.410663 3.755906 4.834184 6.052664 1.437278 3.763849 0.000000 3.693307 2.917978 4.193063 4.807309 2.505704 3.780210 4.596432 5.517753 1.417879 3.091705 2.462694 0.000000 6.967742 4.411413 11.149213 11.304914 4.961164 10.561090 2.564113 1.542206 6.315107 3.923308 7.289382 6.977780 0.000000 2.487028 5.386677 3.645707 2.753208 3.711439 2.479849 6.171558 7.345348 2.470592 4.983976 1.400150 2.852137 8.637595 0.000000 3.742719 5.318909 2.377374 2.376298 4.213928 1.473951 6.634194 7.691222 2.809659 5.251556 2.415530 2.431278 9.095699 1.416019 0.000000 4.225461 4.278664 2.785731 3.652728 3.770403 2.492990 5.987210 6.911189 2.449041 4.494417 2.826464 1.407983 8.378114 2.473066 1.409481 0.000000 1.468087 6.396107 6.468239 4.990689 4.087557 5.218000 6.012045 7.281960 3.736607 5.458388 2.458995 4.918722 8.202612 2.894114 4.308006 5.151720 0.000000 5.157240 2.856152 9.160033 9.283957 3.056739 8.546185 1.109327 2.173340 4.351674 2.141194 5.338045 5.052150 2.746597 6.650143 7.090421 6.423109 6.471122 0.000000 4.164495 3.345164 8.962681 8.775460 2.539095 8.187567 1.107836 2.195492 3.936695 2.191911 4.645230 4.967740 2.844233 6.037873 6.720722 6.291322 5.385746 1.779918 0.000000 5.845399 3.256278 9.530053 9.756546 3.766245 8.982074 2.181774 1.107371 4.937284 2.842533 5.952918 5.495331 2.184492 7.203785 7.560145 6.830489 7.140331 3.088349 2.522594 0.000000 6.516040 2.616001 9.576016 10.092355 4.041375 9.178763 2.164585 1.104986 5.161986 2.704857 6.408033 5.437907 2.188800 7.613224 7.763089 6.814949 7.924318 2.535952 3.089778 1.773567 0.000000 2.102724 3.236418 6.999518 6.623006 1.025529 6.116611 2.559375 3.876000 2.049890 2.087395 2.475122 3.369446 4.928439 3.874019 4.674948 4.498262 3.487808 3.138365 2.182636 3.924505 4.462226 0.000000 4.544642 2.206403 4.870357 5.786391 2.752136 4.673279 4.324763 5.049043 2.162766 2.803563 3.444920 1.090835 6.537167 3.942718 3.430938 2.183932 5.865168 4.735614 4.919648 5.093595 4.773834 3.751644 0.000000 7.340806 4.632114 11.464537 11.658990 5.296407 10.897399 2.832426 2.197216 6.649293 4.207673 7.649200 7.277245 1.106435 8.995995 9.431475 8.683669 8.581858 2.558033 3.227121 3.109618 2.547458 5.285349 6.798007 0.000000 7.892876 5.048351 11.849013 12.103641 5.836962 11.320046 3.526111 2.194661 7.140997 4.739562 8.161327 7.700738 1.104821 9.480703 9.871335 9.088836 9.131586 3.770392 3.849571 2.523932 2.538884 5.867856 7.179562 1.785677 0.000000 6.733496 5.024017 11.420792 11.358446 5.078576 10.723894 2.836420 2.204019 6.466876 4.292613 7.258215 7.315958 1.106582 8.639424 9.256520 8.691207 7.842035 3.096732 2.668824 2.560407 3.116906 4.823135 7.026060 1.787460 1.785313 0.000000 2.811893 6.432051 3.945341 2.383602 4.606072 2.659222 7.024698 8.231554 3.479308 5.940818 2.196612 3.943204 9.460111 1.092039 2.164278 3.444990 2.628249 7.495033 6.767290 8.061353 8.576694 4.589545 5.033980 9.829508 10.323794 9.368221 0.000000 5.317938 4.748584 2.447557 3.982285 4.681322 2.695871 6.729610 7.534488 3.447544 5.203678 3.918520 2.184665 9.031438 3.451597 2.166481 1.092479 6.217717 7.129975 7.149945 7.460969 7.297593 5.488477 2.542252 9.313875 9.676315 9.440554 4.325708 0.000000 2.053249 6.812111 7.562478 6.071165 4.467008 6.316270 6.020640 7.266122 4.434867 5.743195 3.334920 5.733187 8.005641 3.964474 5.370155 6.124555 1.099248 6.450391 5.234699 7.139385 8.025819 3.665284 6.597474 8.380778 8.944212 7.511516 3.722212 7.206392 0.000000 2.128445 6.846945 6.234742 4.625834 4.614983 4.975297 6.632369 7.777137 4.102459 5.988202 2.773674 5.145559 8.766002 2.876740 4.233819 5.202873 1.105907 7.217004 6.022971 7.491100 8.405618 4.114668 6.133318 9.249200 9.624480 8.406734 2.417172 6.222004 1.806165 0.000000 2.128483 6.846343 6.236034 4.627008 4.613978 4.976391 6.613118 7.980991 4.102512 5.983354 2.774078 5.146365 8.908813 2.877465 4.234458 5.203704 1.105853 6.932960 6.065430 7.944859 8.555936 4.113563 6.134638 9.183625 9.882580 8.595440 2.418371 6.223168 1.806006 1.810933 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H14N2O4</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="-0.262422"
                                 y3="2.282704"
                                 z3="-0.053502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.389027"
                                 y3="-1.868488"
                                 z3="-0.253006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.639227"
                                 y3="-1.952071"
                                 z3="0.111432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.973017"
                                 y3="0.306303"
                                 z3="0.16063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.39151"
                                 y3="0.252615"
                                 z3="-0.170786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.202524"
                                 y3="-0.734937"
                                 z3="0.105793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.846255"
                                 y3="0.104323"
                                 z3="-0.366298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.92839"
                                 y3="-0.549763"
                                 z3="0.527391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.025815"
                                 y3="-0.081776"
                                 z3="-0.103327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.496043"
                                 y3="-0.607902"
                                 z3="-0.253483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.888052"
                                 y3="1.025728"
                                 z3="-0.039676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.487309"
                                 y3="-1.403521"
                                 z3="-0.094613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.32832"
                                 y3="0.045747"
                                 z3="0.274478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.271115"
                                 y3="0.818549"
                                 z3="0.028409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.746861"
                                 y3="-0.51515"
                                 z3="0.033207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.876551"
                                 y3="-1.622215"
                                 z3="-0.026819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.119031"
                                 y3="3.473389"
                                 z3="0.007886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.170462"
                                 y3="0.031827"
                                 z3="-1.424712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.753563"
                                 y3="1.183362"
                                 z3="-0.133096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.650303"
                                 y3="-0.424057"
                                 z3="1.591879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.929143"
                                 y3="-1.636599"
                                 z3="0.327945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.572577"
                                 y3="1.262016"
                                 z3="-0.164964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.216313"
                                 y3="-2.235811"
                                 z3="-0.140749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.640962"
                                 y3="-0.106629"
                                 z3="-0.775871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="7.083952"
                                 y3="-0.432968"
                                 z3="0.922924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.350832"
                                 y3="1.133089"
                                 z3="0.478695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.995384"
                                 y3="1.634346"
                                 z3="0.077988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.291822"
                                 y3="-2.63266"
                                 z3="-0.019032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.429044"
                                 y3="4.328814"
                                 z3="-0.01475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.70636"
                                 y3="3.486285"
                                 z3="0.944854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.798717"
                                 y3="3.513192"
                                 z3="-0.863523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C11H14N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.12869999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N2O4/c1-3-4-11(14)12-9-6-5-8(13(15)16)7-10(9)17-2/h5-7,12H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,8,7,16,12,14,15,9,11,10,5,6,2,3,4,1/E:(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:31OO1O1O1NNCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s5;s2s5s7;s1s9;s9;s8;s11;s6s14;s12s15;s1;s7;s7;s8;s8;s5;s12;s13;s13;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9630608 0.1941119 0.1633531</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= 8515 NPrTT= 43764 LenC2= 7302 LenP2D= 23714.</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= 198 RedAO= T EigKep= 3.31D-04 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 188 188 189 189 189 MxSgAt= 31 MxSgA2= 31.</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">-836.395467115924</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.426201239575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030734123651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.960290979310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.465910260265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.604895199453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.644604220143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.753595874813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148700675360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.490255855304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.263340019509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.809076961907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.318821106603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.852914723325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043837761418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.863552792748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010638069423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.867011037692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003458244944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.867078797357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067759665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.867092584861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013787505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.867167364166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074779305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.867032989582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000134374585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.867176675408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000143685826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.867185375545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008700137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.867186288913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000913368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.867186391886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.867186428458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.867186430220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.867186430550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.867186430535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.867186430538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-836.867186431</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">8.330299561006e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.267946259032e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.441630285452e+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=198153679.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138928 IEndB=      138928 NGot=   402653184 MDV=   208439706</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208439706 LenY=   208400061</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=  19701 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 402652672 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=198024023.</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= 19701 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 8.86D-15 1.04D-09 XBig12= 9.87D+02 2.65D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 8.86D-15 1.04D-09 XBig12= 6.51D+02 8.25D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 8.86D-15 1.04D-09 XBig12= 1.45D+00 1.25D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 8.86D-15 1.04D-09 XBig12= 1.23D-03 5.20D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 4 Test12= 8.86D-15 1.04D-09 XBig12= 2.02D-07 4.55D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 8.86D-15 1.04D-09 XBig12= 1.56D-11 5.27D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.86D-15 1.04D-09 XBig12= 3.81D-15 6.25D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 454 with 96 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 171.39 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">270.540 4.554 165.037 -6.085 0.392 78.592</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">517.897 -0.577 389.877 -20.533 3.593 122.439</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">PT1625.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T05:33:43.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-18.83017 -18.79182 -18.79151 -18.75680 -14.20324 -14.06262 -10.02433 -9.99912 -9.98532 -9.97832 -9.97308 -9.93966 -9.93333 -9.92789 -9.92297 -9.90591 -9.89319 -1.09986 -1.00574 -0.97056 -0.94426 -0.88496 -0.81355 -0.74779 -0.72722 -0.71398 -0.67688 -0.66423 -0.63133 -0.59217 -0.56295 -0.54127 -0.53378 -0.51823 -0.49266 -0.46923 -0.46123 -0.45821 -0.44708 -0.44308 -0.43101 -0.42942 -0.41584 -0.40402 -0.40198 -0.39103 -0.37912 -0.37185 -0.35932 -0.34466 -0.34171 -0.32790 -0.32031 -0.30946 -0.30846 -0.29879 -0.28946 -0.26095 -0.25047 -0.24122 -0.23086 -0.22223 -0.21459</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="135">-0.13179 -0.06373 -0.05450 -0.01596 0.00542 0.05821 0.06000 0.06930 0.08003 0.08931 0.10244 0.10700 0.11734 0.12907 0.13396 0.13774 0.14438 0.14491 0.15171 0.15460 0.15971 0.16849 0.17085 0.17536 0.18618 0.19449 0.19890 0.20576 0.21108 0.22688 0.23379 0.24478 0.24600 0.25587 0.25972 0.26632 0.27260 0.27677 0.28625 0.29394 0.29536 0.30554 0.31852 0.32491 0.32745 0.33511 0.34865 0.35881 0.36315 0.36374 0.37082 0.38391 0.39100 0.39859 0.40198 0.41567 0.43279 0.43966 0.45643 0.47250 0.47378 0.48455 0.50469 0.51575 0.53455 0.54017 0.55639 0.58137 0.58935 0.59095 0.60884 0.62349 0.65088 0.66747 0.68102 0.69129 0.72719 0.73957 0.74260 0.74732 0.77466 0.79157 0.79611 0.82119 0.83739 0.86013 0.89176 0.89790 0.90544 0.92154 0.94254 0.96145 0.96559 1.00142 1.02842 1.02930 1.03525 1.04944 1.05764 1.08623 1.09846 1.09962 1.12184 1.14902 1.15095 1.18823 1.21223 1.25670 1.28382 1.31573 1.36611 1.38496 1.43411 1.49469 1.55484 1.70376 1.73545 1.79303 22.24935 22.41127 22.48808 22.53369 22.54707 22.56993 22.61976 22.63925 22.64778 22.69052 22.75447 31.35212 31.48595 41.45675 41.52235 41.54355 41.57133</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O 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 H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.319320 -0.242812 -0.211994 -0.225958 -0.443197 0.015956 -0.523531 -0.347449 0.310824 0.215979 0.199948 -0.282691 -0.681192 -0.481929 0.418615 -0.396609 -0.524660 0.236994 0.212376 0.207275 0.244129 0.348534 0.319902 0.211047 0.226221 0.207273 0.299415 0.287479 0.246397 0.236472 0.236505</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O O N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.319320 -0.242812 -0.211994 -0.225958 -0.094663 0.015956 -0.074160 0.103955 0.310824 0.215979 0.199948 0.037210 -0.036651 -0.182514 0.418615 -0.109130 0.194715</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.17470653e+00 2.31359460e+00 -6.44039717e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.70540351e+02 4.55404819e+00 1.65036596e+02 -6.08520685e+00 3.91598392e-01 7.85919598e+01</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">-8.6873 -4.2433 -0.0004 0.0006 0.0008 3.0618 20.2797 44.6657 58.7676</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="31">8 8 8 8 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 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="31">15.99491 15.99491 15.99491 15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">238.09536</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99998 -0.00591 0.00254 0.00591 0.99998 -0.00143 -0.00253 0.00145 1.0</matrix>
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                     <array cmlx:templateRef="rottemp"
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                            dictRef="cc:rottemp"
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                     <array cmlx:templateRef="rotconst"
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                            dictRef="cc:rotconst"
                            size="3">0.96306 0.19411 0.16335</array>
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.241611</scalar>
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                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.259687</scalar>
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                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.194802</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-836.625575</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-836.608443</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-836.607499</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-836.672384</scalar>
                  </list>
               </property>
               <property>
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                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">162.364</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">62.564</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">136.562</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.304</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.620</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">160.586</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">56.602</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">60.638</scalar>
                     </list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.653</scalar>
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                        <list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.373</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.969</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.172</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.947</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.413</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.937</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.176</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.617</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.905</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.697</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.620</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.897</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.610</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.630</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.865</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.311</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.839</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.648</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.807</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.938</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.790</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.663</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.763</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.732</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.700</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.585</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.559</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.772</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">21.530577</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">49.575985</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.418230</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000292275</scalar>
                  </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">
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                        <array dataType="xsd:double" id="a1.61" size="3">-0.000028406 0.000019362 0.000033115</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.491412"
                        y3="1.841826"
                        z3="0.625367"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.515357"
                        y3="1.733141"
                        z3="-0.030021"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.748057"
                        y3="-0.490883"
                        z3="-0.49225"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.591307"
                        y3="-0.265495"
                        z3="0.125476"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.026385"
                        y3="0.551233"
                        z3="-0.220164"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.028253"
                        y3="-0.065182"
                        z3="0.452827"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.113254"
                        y3="0.776756"
                        z3="-0.262321"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.215756"
                        y3="0.025622"
                        z3="0.057641"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.653332"
                        y3="0.606109"
                        z3="0.407843"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.64583"
                        y3="-1.085298"
                        z3="-0.241181"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.35397"
                        y3="1.30816"
                        z3="0.259855"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.527499"
                        y3="0.197054"
                        z3="-0.056756"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.033136"
                        y3="-0.919788"
                        z3="-0.332881"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.566214"
                        y3="0.375166"
                        z3="-0.123046"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.747959"
                        y3="1.484716"
                        z3="0.170202"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.767675"
                        y3="-3.491996"
                        z3="-0.730687"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.309392"
                        y3="-0.170857"
                        z3="1.520722"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.99155"
                        y3="-1.08798"
                        z3="0.028753"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.88071"
                        y3="0.832872"
                        z3="-1.343545"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.059083"
                        y3="1.809894"
                        z3="0.12586"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.816412"
                        y3="-1.250403"
                        z3="-0.050572"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.310399"
                        y3="2.143934"
                        z3="0.483498"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.7939"
                        y3="0.170943"
                        z3="1.016811"/>
                  <atom elementType="H"
                        id="a25"
                        x3="7.285079"
                        y3="0.810928"
                        z3="-0.576238"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.605095"
                        y3="-0.834883"
                        z3="-0.448685"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.71871"
                        y3="-1.739482"
                        z3="-0.557911"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.206421"
                        y3="2.464552"
                        z3="0.322663"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.042278"
                        y3="-4.312049"
                        z3="-0.828968"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.318624"
                        y3="-3.358956"
                        z3="-1.680311"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.476911"
                        y3="-3.711289"
                        z3="0.08895"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.12869999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14N2O4/c1-3-4-11(14)12-9-6-5-8(13(15)16)7-10(9)17-2/h5-7,12H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,8,7,16,12,14,15,9,11,10,5,6,2,3,4,1/E:(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:31OO1O1O1NNCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s5;s2s5s7;s1s9;s9;s8;s11;s6s14;s12s15;s1;s7;s7;s8;s8;s5;s12;s13;s13;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
