<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216274</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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="1.30492"
                        y3="2.07517"
                        z3="-0.42824"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.52502"
                        y3="2.70777"
                        z3="0.49976"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.56168"
                        y3="3.52181"
                        z3="0.09116"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.74033"
                        y3="-3.39115"
                        z3="-0.25788"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.36121"
                        y3="-2.03991"
                        z3="0.22591"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.34685"
                        y3="2.60182"
                        z3="0.20031"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.20135"
                        y3="-2.27892"
                        z3="-0.05896"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.38359"
                        y3="-0.75674"
                        z3="0.14162"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.3952"
                        y3="-0.57427"
                        z3="-1.03714"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.97218"
                        y3="-0.33274"
                        z3="-0.62837"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.45416"
                        y3="0.4943"
                        z3="1.02318"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.03859"
                        y3="-1.99187"
                        z3="0.97553"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.50718"
                        y3="0.99326"
                        z3="-0.37074"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.07497"
                        y3="-1.38104"
                        z3="-0.51671"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.84976"
                        y3="1.2360"
                        z3="-0.04565"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.27732"
                        y3="-1.13592"
                        z3="-0.17167"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.74455"
                        y3="0.15742"
                        z3="0.05443"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.39646"
                        y3="-0.91695"
                        z3="-0.31433"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.44837"
                        y3="-1.47828"
                        z3="-1.68385"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.74927"
                        y3="0.24951"
                        z3="-1.69322"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.58222"
                        y3="0.58019"
                        z3="1.68485"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.52058"
                        y3="1.41891"
                        z3="0.43082"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.33677"
                        y3="0.4682"
                        z3="1.67545"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.7693"
                        y3="-2.14457"
                        z3="1.77951"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.05457"
                        y3="-1.90581"
                        z3="1.45138"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.03146"
                        y3="-2.90411"
                        z3="0.3687"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.39292"
                        y3="-2.41831"
                        z3="-0.69626"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.80293"
                        y3="0.34284"
                        z3="0.31299"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.29008"
                        y3="1.82989"
                        z3="-0.54297"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <formula concise="C10H12N2O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.11739999999986</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/C10H12N2O5/c1-6(2)3-7-4-8(11(14)15)5-9(10(7)13)12(16)17/h4-6,13H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,14,17,8,10,16,15,13,7,6,1,4,5,2,3/E:(1,2)(14,15)(16,17)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1/rA:29OO1O1O1O1NNCCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s9;s8;s8;s1s10;s10;s6s13;s7s14;s15s16;s8;s9;s9;s11;s11;s11;s12;s12;s12;s14;s17;s1;/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-18540.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=000216274.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000216274</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="29">0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 3 4 5 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">13 29 6 6 7 7 15 16 9 11 12 18 10 19 20 13 14 21 22 23 24 25 26 15 16 27 17 17 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.3454 1.0217 1.2202 1.2144 1.2203 1.218 1.4741 1.4741 1.5491 1.5321 1.5297 1.1223 1.5001 1.1128 1.111 1.4286 1.3843 1.0979 1.1001 1.0978 1.0971 1.0964 1.0957 1.4163 1.417 1.0997 1.405 1.3936 1.1052</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">13 2 2 3 4 4 5 9 9 9 11 11 12 8 8 8 10 10 19 9 9 13 8 8 8 21 21 22 8 8 8 24 24 25 1 1 10 10 10 16 6 6 13 7 7 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">29 3 15 15 5 16 16 11 12 18 12 18 18 10 19 20 19 20 20 13 14 14 21 22 23 22 23 23 24 25 26 25 26 26 10 15 15 16 27 27 13 17 17 14 17 17 16 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">112.5486 125.4884 116.5501 117.9615 125.2198 117.2219 117.5582 111.7806 111.4712 106.4705 110.8566 107.9851 108.0449 114.6366 108.424 109.4716 109.5411 110.1106 104.1188 120.4867 120.9878 118.5143 111.9667 112.2882 111.0701 107.86 106.3966 106.9406 111.2029 112.0632 111.8269 106.8965 107.1162 107.4504 123.0717 116.1079 120.8186 120.4756 120.9129 118.6112 121.3437 118.988 119.6671 118.8627 119.804 121.3326 119.1677 119.8528 120.9793</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="67">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">29 29 2 2 3 3 4 4 5 5 11 11 11 12 12 12 18 18 18 9 9 9 12 12 12 18 18 18 9 9 9 11 11 11 18 18 18 8 8 19 19 20 20 9 9 14 14 9 9 13 13 1 1 10 10 10 10 27 27 6 6 13 13 7 7 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">13 13 15 15 15 15 16 16 16 16 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">10 15 13 17 13 17 14 17 14 17 10 19 20 10 19 20 10 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 13 14 13 14 13 14 1 15 1 15 16 27 16 27 6 17 6 17 7 17 7 17 16 28 16 28 15 28 15 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">-8.1125 172.3812 -178.5918 1.0101 1.3712 -179.027 0.7822 -179.5211 -179.2919 0.4048 -61.7713 175.502 62.5171 62.9203 -59.8064 -172.7912 -179.4733 57.8 -55.1849 76.8344 -44.6812 -164.3764 -48.1988 -169.7144 70.5903 -166.3757 72.1087 -47.5866 177.2417 -63.1799 57.5435 -57.5506 62.0277 -177.2488 60.59 -179.8317 -59.1082 87.6804 -93.5554 -150.1978 28.5663 -36.2686 142.4955 -2.4699 177.0139 178.7358 -1.7804 -177.9592 1.8308 0.8288 -179.3813 0.55 -179.0492 -178.9682 1.4326 -179.8347 0.4733 0.3705 -179.3214 -179.7249 0.0797 -0.1162 179.6883 179.4737 -0.3285 -0.8372 179.3605</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">155</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 8001 NPrTT= 41434 LenC2= 7251 LenP2D= 24308.</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= 194 RedAO= T EigKep= 2.84D-04 NBF= 194</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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 19 out of a maximum of 155</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="81">0.00184 0.00274 0.00338 0.00509 0.00712 0.00870 0.01512 0.01583 0.01636 0.01882 0.02005 0.02051 0.02107 0.02133 0.02354 0.02642 0.03477 0.04415 0.04911 0.05023 0.05366 0.05434 0.05490 0.05583 0.05630 0.09696 0.09793 0.10060 0.13402 0.15456 0.15704 0.15973 0.15999 0.16004 0.16008 0.16013 0.16066 0.16126 0.17812 0.18805 0.21370 0.22794 0.23594 0.24367 0.24946 0.24990 0.25005 0.25011 0.25137 0.26361 0.28117 0.29331 0.29526 0.30574 0.31305 0.32227 0.32321 0.32619 0.33218 0.33619 0.33688 0.33807 0.33947 0.33995 0.34089 0.34145 0.34671 0.35509 0.37798 0.41053 0.42219 0.43807 0.44814 0.45814 0.48320 0.53768 0.57624 0.72486 0.94606 0.95555 0.97564</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.16825991D-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">0.00095511 0.00000074</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000067 0.00000023</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="145">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="145">2.61116 1.87403 2.44430 2.42901 2.44330 2.43840 2.80467 2.79440 2.96313 2.92351 2.92076 2.09763 2.87962 2.09001 2.10038 2.70892 2.65919 2.08993 2.09707 2.08757 2.08798 2.08861 2.08978 2.69681 2.66758 2.06661 2.65324 2.65365 2.06492 1.93979 2.17562 2.03672 2.07025 2.16855 2.05464 2.06000 1.97038 1.95516 1.83657 1.93632 1.87821 1.88052 2.02560 1.87812 1.89701 1.88116 1.93525 1.83641 2.11834 2.09922 2.06542 1.95222 1.95502 1.92523 1.89978 1.86959 1.85764 1.92577 1.94636 1.94659 1.87821 1.87944 1.88470 2.13446 2.06103 2.08751 2.10778 2.10503 2.07037 2.12463 2.03813 2.12042 2.07963 2.07946 2.12408 2.06033 2.10695 2.11590 -0.11032 3.01044 -2.56283 0.57595 0.61391 -2.53050 0.01722 -3.12960 -3.12618 0.01018 -1.14737 3.02767 1.04743 1.05369 -1.05445 -3.03470 3.09222 0.98407 -0.99617 1.10652 -1.03189 -3.09768 -1.10459 3.04017 0.97438 3.12538 0.98696 -1.07883 3.04149 -1.15532 0.95342 -1.02221 1.06417 -3.11028 1.02959 3.11597 -1.05848 1.59663 -1.56730 -2.58004 0.53922 -0.57866 2.54060 -0.04969 3.11304 3.11382 -0.00664 -3.14121 -0.00309 -0.02128 3.11684 0.05553 -3.08312 -3.10632 0.03822 -3.12776 0.01921 0.01724 -3.11898 3.10408 -0.03425 -0.04032 3.10454 -3.12446 0.01385 0.01176 -3.13311</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="145">0.00005 -0.00002 -0.00014 -0.00001 -0.00006 0.00005 -0.00001 -0.00006 -0.00004 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00006 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="145">-0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00001 0.00005 -0.00001 -0.00002 0.00004 -0.00004 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00003 0.00002 -0.00004 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00003 0.00002 0.00003 -0.00005 0.00001 0.00002 -0.00003 0.00005 -0.00003 -0.00002 0.00006 -0.00012 0.00023 0.00019 0.00027 0.00023 0.00005 0.00006 -0.00011 -0.00010 0.00008 0.00004 0.00009 0.00008 0.00003 0.00009 0.00009 0.00004 0.00010 -0.00026 -0.00025 -0.00029 -0.00025 -0.00024 -0.00028 -0.00027 -0.00026 -0.00030 -0.00012 -0.00013 -0.00012 -0.00015 -0.00016 -0.00014 -0.00014 -0.00014 -0.00013 0.00000 0.00007 0.00004 0.00010 0.00002 0.00008 -0.00014 0.00004 -0.00020 -0.00002 -0.00004 -0.00005 0.00002 0.00001 0.00015 0.00018 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="145">0.00011 -0.00003 -0.00016 0.00000 -0.00007 0.00005 -0.00005 -0.00020 -0.00009 -0.00003 0.00004 -0.00001 0.00007 -0.00002 0.00005 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00010 0.00002 0.00001 -0.00014 0.00006 0.00003 -0.00001 0.00029 -0.00010 -0.00018 0.00000 0.00001 -0.00001 0.00009 -0.00022 0.00002 0.00008 0.00001 0.00003 0.00000 -0.00011 0.00023 -0.00003 -0.00005 -0.00006 0.00004 -0.00002 -0.00002 0.00007 -0.00007 -0.00003 0.00007 -0.00009 0.00005 0.00003 -0.00007 -0.00006 0.00006 0.00005 -0.00002 0.00014 -0.00012 -0.00003 0.00003 -0.00004 0.00000 -0.00009 0.00001 0.00008 0.00007 0.00002 -0.00009 0.00002 0.00009 -0.00011 -0.00038 -0.00040 0.00188 0.00181 0.00187 0.00180 -0.00007 -0.00005 0.00017 0.00018 0.00111 0.00123 0.00124 0.00111 0.00122 0.00123 0.00103 0.00115 0.00116 -0.00035 -0.00044 -0.00044 -0.00019 -0.00028 -0.00028 -0.00028 -0.00036 -0.00036 -0.00055 -0.00049 -0.00060 -0.00055 -0.00049 -0.00060 -0.00047 -0.00041 -0.00052 -0.00015 -0.00021 -0.00031 -0.00037 -0.00042 -0.00048 0.00009 0.00012 0.00015 0.00018 0.00000 0.00000 -0.00006 -0.00006 -0.00019 -0.00011 -0.00021 -0.00013 -0.00011 -0.00012 -0.00010 -0.00012 0.00004 -0.00003 -0.00004 -0.00010 0.00015 0.00021 0.00016 0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="145">0.00009 -0.00004 -0.00017 -0.00002 -0.00008 0.00003 -0.00007 -0.00020 -0.00006 -0.00002 0.00003 -0.00001 0.00008 -0.00002 0.00005 0.00006 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00006 0.00003 0.00001 -0.00009 0.00005 0.00002 0.00003 0.00025 -0.00007 -0.00018 0.00002 0.00000 -0.00002 0.00006 -0.00022 0.00002 0.00010 0.00002 0.00003 0.00000 -0.00010 0.00020 0.00000 -0.00003 -0.00010 0.00006 -0.00004 -0.00002 0.00006 -0.00008 0.00000 0.00006 -0.00012 0.00007 0.00003 -0.00005 -0.00004 0.00005 0.00004 -0.00002 0.00015 -0.00014 -0.00002 0.00006 -0.00003 -0.00002 -0.00007 0.00005 0.00002 0.00008 0.00004 -0.00011 0.00007 0.00006 -0.00013 -0.00032 -0.00052 0.00211 0.00200 0.00214 0.00203 -0.00002 0.00001 0.00006 0.00008 0.00119 0.00126 0.00133 0.00119 0.00126 0.00132 0.00113 0.00120 0.00126 -0.00062 -0.00069 -0.00073 -0.00044 -0.00051 -0.00056 -0.00055 -0.00062 -0.00066 -0.00068 -0.00063 -0.00072 -0.00070 -0.00065 -0.00074 -0.00060 -0.00055 -0.00065 -0.00015 -0.00014 -0.00027 -0.00027 -0.00040 -0.00040 -0.00005 0.00016 -0.00005 0.00016 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 0.00007 -0.00024 -0.00012 -0.00010 -0.00013 -0.00010 -0.00012 0.00007 -0.00001 -0.00004 -0.00012 0.00014 0.00022 0.00016 0.00025</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="145">2.61125 1.87399 2.44414 2.42899 2.44321 2.43843 2.80460 2.79420 2.96307 2.92350 2.92079 2.09762 2.87970 2.08999 2.10043 2.70898 2.65921 2.08993 2.09705 2.08759 2.08798 2.08863 2.08979 2.69675 2.66761 2.06661 2.65316 2.65370 2.06494 1.93982 2.17588 2.03665 2.07007 2.16856 2.05464 2.05998 1.97044 1.95494 1.83660 1.93642 1.87823 1.88056 2.02560 1.87801 1.89721 1.88116 1.93522 1.83631 2.11840 2.09918 2.06540 1.95228 1.95494 1.92522 1.89985 1.86947 1.85772 1.92580 1.94631 1.94654 1.87826 1.87948 1.88468 2.13461 2.06090 2.08749 2.10783 2.10500 2.07035 2.12456 2.03818 2.12044 2.07971 2.07950 2.12397 2.06040 2.10700 2.11577 -0.11064 3.00992 -2.56072 0.57795 0.61605 -2.52847 0.01721 -3.12959 -3.12612 0.01026 -1.14618 3.02893 1.04876 1.05488 -1.05320 -3.03337 3.09335 0.98527 -0.99491 1.10590 -1.03259 -3.09842 -1.10504 3.03966 0.97383 3.12483 0.98634 -1.07949 3.04081 -1.15594 0.95270 -1.02291 1.06352 -3.11102 1.02899 3.11542 -1.05913 1.59648 -1.56744 -2.58032 0.53895 -0.57906 2.54020 -0.04974 3.11320 3.11376 -0.00648 -3.14125 -0.00314 -0.02131 3.11680 0.05549 -3.08304 -3.10656 0.03810 -3.12786 0.01908 0.01715 -3.11910 3.10416 -0.03426 -0.04035 3.10442 -3.12432 0.01407 0.01192 -3.13287</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">0.000136 0.000019 0.004129 0.000955</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">-1.240472e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 3 4 5 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">13 29 6 6 7 7 15 16 9 11 12 18 10 19 20 13 14 21 22 23 24 25 26 15 16 27 17 17 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.3818 0.9917 1.2935 1.2854 1.2929 1.2903 1.4842 1.4787 1.568 1.5471 1.5456 1.11 1.5238 1.106 1.1115 1.4335 1.4072 1.1059 1.1097 1.1047 1.1049 1.1052 1.1059 1.4271 1.4116 1.0936 1.404 1.4042 1.0927</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">13 2 2 3 4 4 5 9 9 9 11 11 12 8 8 8 10 10 19 9 9 13 8 8 8 21 21 22 8 8 8 24 24 25 1 1 10 10 10 16 6 6 13 7 7 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">29 3 15 15 5 16 16 11 12 18 12 18 18 10 19 20 19 20 20 13 14 14 21 22 23 22 23 23 24 25 26 25 26 26 10 15 15 16 27 27 13 17 17 14 17 17 16 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">111.1417 124.6541 116.6956 118.6166 124.2485 117.722 118.0294 112.8945 112.0225 105.2279 110.9431 107.6135 107.7461 116.0581 107.6081 108.6905 107.7824 110.8817 105.2184 121.3719 120.2764 118.3398 111.8538 112.0142 110.3073 108.8495 107.1194 106.4351 110.3386 111.5181 111.5313 107.6137 107.6838 107.9855 122.2953 118.0885 119.6055 120.7667 120.6096 118.6234 121.7324 116.7764 121.4911 119.1541 119.1445 121.7007 118.0481 120.7193 121.2324</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">29 29 2 2 3 3 4 4 5 5 11 11 11 12 12 12 18 18 18 9 9 9 12 12 12 18 18 18 9 9 9 11 11 11 18 18 18 8 8 19 19 20 20 9 9 14 14 9 9 13 13 1 1 10 10 10 10 27 27 6 6 13 13 7 7 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">13 13 15 15 15 15 16 16 16 16 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">10 15 13 17 13 17 14 17 14 17 10 19 20 10 19 20 10 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 13 14 13 14 13 14 1 15 1 15 16 27 16 27 6 17 6 17 7 17 7 17 16 28 16 28 15 28 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">-6.321 172.4855 -146.8393 32.9994 35.1744 -144.9869 0.9868 -179.313 -179.117 0.5832 -65.7393 173.4727 60.0132 60.3722 -60.4158 -173.8753 177.1712 56.3832 -57.0764 63.3991 -59.1232 -177.4841 -63.2886 174.189 55.8281 179.071 56.5487 -61.8122 174.2643 -66.1949 54.6267 -58.5683 60.9725 -178.2059 58.9911 178.532 -60.6464 91.48 -89.7996 -147.8256 30.8949 -33.1547 145.5658 -2.847 178.3641 178.4085 -0.3804 -179.9779 -0.1769 -1.2191 178.5818 3.1816 -176.6496 -177.9789 2.19 -179.2072 1.1006 0.988 -178.7043 177.8509 -1.9622 -2.31 177.8769 -179.0184 0.7937 0.6739</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.304916"
                                 y3="2.07517"
                                 z3="-0.428242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.525018"
                                 y3="2.707765"
                                 z3="0.499763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.561677"
                                 y3="3.521807"
                                 z3="0.091159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.740333"
                                 y3="-3.391152"
                                 z3="-0.257884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.36121"
                                 y3="-2.039912"
                                 z3="0.225908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.346854"
                                 y3="2.601815"
                                 z3="0.200313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.201346"
                                 y3="-2.278915"
                                 z3="-0.058957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.38359"
                                 y3="-0.756739"
                                 z3="0.141618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.395201"
                                 y3="-0.574269"
                                 z3="-1.037143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.972177"
                                 y3="-0.332744"
                                 z3="-0.628369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.454163"
                                 y3="0.494297"
                                 z3="1.023178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.038595"
                                 y3="-1.991866"
                                 z3="0.975532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.507182"
                                 y3="0.993263"
                                 z3="-0.370742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.074972"
                                 y3="-1.381042"
                                 z3="-0.516705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.84976"
                                 y3="1.235995"
                                 z3="-0.045654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.277319"
                                 y3="-1.135921"
                                 z3="-0.171669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.744547"
                                 y3="0.157423"
                                 z3="0.054428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.39646"
                                 y3="-0.91695"
                                 z3="-0.314325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.448374"
                                 y3="-1.478275"
                                 z3="-1.683849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.749273"
                                 y3="0.249514"
                                 z3="-1.693222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.582221"
                                 y3="0.580192"
                                 z3="1.684845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.52058"
                                 y3="1.418914"
                                 z3="0.430823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.336766"
                                 y3="0.468195"
                                 z3="1.675448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.769302"
                                 y3="-2.144574"
                                 z3="1.779505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.054565"
                                 y3="-1.905805"
                                 z3="1.451379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.031465"
                                 y3="-2.904112"
                                 z3="0.368703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.392916"
                                 y3="-2.418308"
                                 z3="-0.696259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.802933"
                                 y3="0.342842"
                                 z3="0.312993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.290082"
                                 y3="1.829892"
                                 z3="-0.542974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.11739999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N2O5/c1-6(2)3-7-4-8(11(14)15)5-9(10(7)13)12(16)17/h4-6,13H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,14,17,8,10,16,15,13,7,6,1,4,5,2,3/E:(1,2)(14,15)(16,17)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1/rA:29OO1O1O1O1NNCCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s9;s8;s8;s1s10;s10;s6s13;s7s14;s15s16;s8;s9;s9;s11;s11;s11;s12;s12;s12;s14;s17;s1;/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"
                            dictRef="cc:rotconst"
                            size="3">0.4864759 0.4269658 0.2435556</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            size="194">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="194">1.13231 0.85933 0.95407 0.89673 1.02849 1.16299 1.26820 0.20868 0.33045 0.47664 1.13259 0.85893 0.98139 0.90651 0.93480 1.36915 1.04831 0.17683 0.42768 0.34629 1.13262 0.85887 0.98682 0.90256 1.17840 1.11792 1.04965 0.29384 0.27086 0.34744 1.13259 0.85894 0.98175 0.90320 1.29572 1.00072 1.05598 0.38977 0.21156 0.35356 1.13260 0.85892 0.98278 0.90516 0.95178 1.35938 1.03919 0.18398 0.41795 0.34078 1.15947 0.83053 0.89985 0.55295 0.98059 1.01633 0.99480 0.08357 0.17453 0.28187 1.15948 0.83052 0.90014 0.55808 0.99516 1.00724 0.98615 0.11670 0.14083 0.28174 1.17435 0.81419 0.72731 0.52967 0.88589 0.86333 0.85794 0.13489 -0.01324 0.04069 1.17424 0.81415 0.71745 0.70536 0.86340 0.92796 0.89527 0.07440 0.36318 0.14031 1.17429 0.81393 0.74991 0.35262 0.91756 0.89773 0.80875 -0.12488 -0.34127 0.20512 1.17423 0.81429 0.72567 0.69960 0.93920 0.87362 0.90611 0.26392 0.13266 0.19276 1.17421 0.81432 0.72505 0.69224 0.92877 0.88748 0.91038 0.21841 0.15630 0.20005 1.17439 0.81375 0.77586 0.34245 0.88677 0.86625 0.80188 0.06778 0.15725 0.17416 1.17437 0.81390 0.75337 0.59679 0.90591 0.96700 0.74966 0.20307 0.21293 0.21015 1.17426 0.81387 0.75538 0.38926 0.91767 0.81876 0.87670 -0.16170 -0.07132 0.22039 1.17430 0.81392 0.76088 0.36598 0.88092 0.85386 0.87058 -0.17369 -0.16564 0.20571 1.17435 0.81391 0.75113 0.63293 0.97084 0.91014 0.74320 0.17318 0.20861 0.18224 0.51149 0.26858 0.50959 0.23669 0.51356 0.25590 0.51241 0.24157 0.52389 0.29145 0.51250 0.24003 0.51310 0.25883 0.51422 0.25171 0.51450 0.26522 0.50431 0.19691 0.49214 0.17469 0.46145 0.18698</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">7.7909 -1.5812 -0.9668</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.0083</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.0100 -125.7523 -95.8307</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.4967 1.0027 -1.3146</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.8543 -18.8880 11.0336 -3.4967 1.0027 -1.3146</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">57.4900 -13.0027 0.6422 43.0098 18.6836 -8.9645 -8.9988 3.3073 -6.3914 2.9550</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2930.9390 -2671.9050 -308.3455 -8.5518 -5.6240 -18.5074 -42.4963 -44.1535 -20.5399 -964.0067 -506.4125 -413.2260 -21.1914 -9.4124 9.3976</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="1.294688"
                                 y3="2.166826"
                                 z3="-0.444888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.422278"
                                 y3="2.697212"
                                 z3="1.009763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.024467"
                                 y3="3.574044"
                                 z3="-0.569261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.695288"
                                 y3="-3.465204"
                                 z3="-0.281581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.421298"
                                 y3="-2.064719"
                                 z3="0.241896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.471006"
                                 y3="2.598682"
                                 z3="0.138882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.188768"
                                 y3="-2.289608"
                                 z3="-0.066785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.414496"
                                 y3="-0.784083"
                                 z3="0.163827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.424151"
                                 y3="-0.517197"
                                 z3="-1.022205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.970473"
                                 y3="-0.270073"
                                 z3="-0.637748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.59316"
                                 y3="0.444555"
                                 z3="1.086818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.017507"
                                 y3="-2.035133"
                                 z3="0.98001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.476636"
                                 y3="1.054212"
                                 z3="-0.398341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.070652"
                                 y3="-1.347145"
                                 z3="-0.535738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.900033"
                                 y3="1.245484"
                                 z3="-0.074641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.278262"
                                 y3="-1.130028"
                                 z3="-0.180821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.779427"
                                 y3="0.159344"
                                 z3="0.060568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.394482"
                                 y3="-0.989621"
                                 z3="-0.315259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.452245"
                                 y3="-1.400776"
                                 z3="-1.686809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.819971"
                                 y3="0.321438"
                                 z3="-1.634896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.648349"
                                 y3="0.722181"
                                 z3="1.590168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.978085"
                                 y3="1.326982"
                                 z3="0.534876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.331245"
                                 y3="0.224956"
                                 z3="1.878879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.786618"
                                 y3="-2.256697"
                                 z3="1.741726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.057437"
                                 y3="-1.887349"
                                 z3="1.507256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.918308"
                                 y3="-2.926842"
                                 z3="0.333522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.402216"
                                 y3="-2.370372"
                                 z3="-0.733314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.823153"
                                 y3="0.317933"
                                 z3="0.342532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.245066"
                                 y3="1.907497"
                                 z3="-0.558836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.11739999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N2O5/c1-6(2)3-7-4-8(11(14)15)5-9(10(7)13)12(16)17/h4-6,13H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,14,17,8,10,16,15,13,7,6,1,4,5,2,3/E:(1,2)(14,15)(16,17)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1/rA:29OO1O1O1O1NNCCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s9;s8;s8;s1s10;s10;s6s13;s7s14;s15s16;s8;s9;s9;s11;s11;s11;s12;s12;s12;s14;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 4.026556 0.000000 2.715550 2.283862 0.000000 6.378588 6.338095 7.076988 0.000000 6.373238 4.925814 6.180487 2.283527 0.000000 2.859432 1.293468 1.285377 6.082582 5.055844 0.000000 5.668970 5.107039 5.999207 1.292937 1.290345 4.944983 0.000000 3.684018 6.848574 6.263792 5.787632 6.955157 5.942378 5.806578 0.000000 2.968663 6.160292 5.369951 5.119477 6.177544 5.121433 5.033218 1.568019 0.000000 2.465926 4.798941 4.331480 4.176361 4.825161 3.846262 3.792798 2.622971 1.523830 0.000000 3.255044 6.423855 5.818830 6.717620 7.497531 5.584320 6.499010 1.547057 2.596060 3.219209 0.000000 4.759716 7.210217 7.085242 5.084009 6.481041 6.505880 5.316562 1.545600 2.581679 3.150067 2.547869 0.000000 1.381769 3.617445 2.938039 5.015577 5.033043 2.543089 4.288990 3.510895 2.579021 1.433501 3.505725 4.230831 0.000000 3.722165 4.996008 5.041677 2.769352 3.648745 4.289682 2.492615 3.462329 2.542523 1.407184 4.272112 3.384490 2.439307 0.000000 2.408891 2.366575 2.383763 4.781823 4.173058 1.484166 3.762681 4.774009 3.880093 2.472406 4.709486 5.217456 1.427089 2.806521 0.000000 4.190352 4.168217 4.726901 2.374260 2.375908 3.747351 1.478733 4.718097 3.845953 2.450533 5.274180 4.540966 2.810318 1.411621 2.407776 0.000000 3.706164 2.784780 3.553424 3.641633 2.770393 2.460005 2.486191 5.279920 4.393197 2.869494 5.477156 5.354594 2.470062 2.459245 1.404035 1.404250 0.000000 4.425910 7.862356 7.089187 6.573808 7.909025 6.891017 6.714975 1.110019 2.145964 3.513629 2.159814 2.160297 4.419692 4.344185 5.751998 5.676074 6.291147 0.000000 3.950960 6.915633 6.171327 4.841339 6.217655 5.892428 4.995348 2.175107 1.105983 2.138847 3.521355 2.798902 3.404431 2.645719 4.565035 4.032119 4.836771 2.412982 0.000000 2.673587 6.334011 5.147303 6.046294 6.940427 5.171519 5.862081 2.193409 1.111473 2.182850 2.832086 3.525646 2.749045 3.398687 4.138440 4.584386 4.904624 2.437089 1.761799 0.000000 2.839163 5.472557 5.126971 6.317026 6.813609 4.753585 5.934144 2.211394 2.900141 2.960312 1.105942 2.848043 2.963233 3.930154 3.954295 4.688854 4.718227 3.099984 3.909473 3.254396 0.000000 2.977565 6.562598 5.594098 7.471198 8.144958 5.609512 7.174384 2.216282 2.870576 3.601578 1.109723 3.524865 3.633929 4.854400 4.916725 5.846221 5.893835 2.502552 3.834675 2.657115 1.802116 0.000000 4.288523 7.244135 6.774469 7.389450 8.247681 6.506019 7.253909 2.190888 3.550223 4.227677 1.104696 2.764394 4.553176 5.143397 5.676617 6.127390 6.375804 2.508672 4.346007 3.826209 1.778406 1.773564 0.000000 5.527979 7.976677 7.904729 5.967039 7.364808 7.333923 6.243158 2.190167 3.538572 4.187988 2.786233 1.104914 5.147620 4.452250 6.126104 5.533405 6.296380 2.491219 3.777302 4.356922 3.192545 3.786279 2.544412 0.000000 4.563878 6.429117 6.605821 4.446629 5.625756 5.869142 4.546391 2.205359 2.899995 2.897950 2.823649 1.105244 3.844869 2.900510 4.589517 3.814449 4.582945 3.096654 3.254947 3.915778 2.676882 3.868635 3.125722 1.783665 0.000000 5.402547 7.785187 7.656501 4.685451 6.398613 7.059417 5.162221 2.205995 2.808661 3.434508 3.519829 1.105863 4.727174 3.370490 5.670504 4.593940 5.627412 2.520483 2.574457 3.799429 3.868773 4.388472 3.783959 1.784964 1.788658 0.000000 4.633127 6.057763 6.115425 2.408784 3.957742 5.381560 2.676561 3.520654 2.757887 2.177913 4.628047 3.144457 3.441733 1.093602 3.899246 2.160488 3.433553 4.244931 2.460059 3.728837 4.472982 5.297695 5.384844 4.194391 2.827229 2.788999 0.000000 4.582036 2.503371 3.830000 3.996714 2.458645 2.659247 2.714637 6.336769 5.485814 3.962108 6.460579 6.329029 3.461157 3.452238 2.175495 2.181096 1.092711 7.364554 5.907793 5.979555 5.626487 6.878373 7.318089 7.230183 5.480877 6.594924 4.334448 0.000000 0.991692 4.986808 3.669787 6.668521 6.966157 3.843662 6.125086 3.022319 2.475060 2.524407 2.581808 4.302214 1.970076 3.914244 3.250285 4.667257 4.431280 3.615607 3.501416 2.001002 2.487133 2.129919 3.622919 5.000948 4.324904 4.961894 4.661191 5.387581 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4667465 0.4093868 0.2374852</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= 187 187 188 188 188 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 8001 NPrTT= 41434 LenC2= 7215 LenP2D= 24069.</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= 194 RedAO= T EigKep= 3.19D-04 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 187 187 188 188 188 MxSgAt= 29 MxSgA2= 29.</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">-872.064608537250</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.035469110769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.029139426480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.554264411722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.518795300953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.555160951274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000896539552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.508592966124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.046567985150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.616018799714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107425833590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.619980443385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003961643671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.620061069081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080625696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.620358726307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000297657226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.620376925829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018199522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.620166005157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000210920672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.620165978142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000027016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.620166468249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000490108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.620166563182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.620166749231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000186049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.620166758330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.620166758715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.620166758836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.620166758910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.620166758903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-872.620166759</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.700992118642e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.531921268193e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.543722894679e+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=182739254.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133844 IEndB=      133844 NGot=   939524096 MDV=   760492183</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760492183 LenY=   760454106</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=  18915 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">3.06517779e+00 -6.22109087e-01 -3.80357415e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046601873 0.012655315 -0.009422944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.097091118 0.007757599 0.024639538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.056873413 0.081069209 -0.007155077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037888251 -0.089152231 -0.016145297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.093961364 0.020193317 0.023115190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022275260 -0.067525061 -0.011660095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044522950 0.056458458 -0.005444328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011540047 -0.001183164 -0.005574152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007419917 -0.003952723 -0.011941882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000806498 0.006617455 -0.001378961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002829427 -0.000679850 0.006726435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001564521 -0.003889492 0.003555302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010049453 -0.007495685 0.001404746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012697990 -0.014398728 0.001651215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000356098 -0.022036914 -0.002415517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015096891 0.005772528 -0.002784495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014932159 0.007239459 0.004044002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006878124 0.001186794 0.002109751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001859194 0.002403049 0.003677591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001642599 0.000798446 0.000210511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005142328 0.000979965 0.001235440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007361469 0.004311696 -0.000116892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004098789 0.000017397 0.001777243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004276652 0.000118912 0.003604598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005337614 0.001672942 0.001889165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000224893 -0.005176817 -0.004347969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001543408 0.003749396 -0.000260732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007279689 -0.001200455 -0.001672748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022454290 0.003689182 0.000680361</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.097091118</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.025183445</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-872.655949886166</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.656169039381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000219153215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.656152114359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016925022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.656171372540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019258181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.656055774382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000115598158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.656052880732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002893649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.656056040051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003159318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.656056346663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000306612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.656056491385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.656056508942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.656056517452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.656056517760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.656056517834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.656056517823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-872.656056518</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.688197270832e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.481963629699e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.519599373796e+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=182739254.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133844 IEndB=      133844 NGot=   939524096 MDV=   760492183</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760492183 LenY=   760454106</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=  18915 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="194">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="194">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="194">-18.843533 -18.812836 -18.812037 -18.811771 -18.810600 -14.224384 -14.223976 -10.034157 -10.001946 -9.995182 -9.971810 -9.967637 -9.963080 -9.946580 -9.942957 -9.917487 -9.907870 -1.122192 -1.121657 -1.030337 -0.966425 -0.966003 -0.851244 -0.786315 -0.777704 -0.743253 -0.678036 -0.670916 -0.663448 -0.645663 -0.593712 -0.556682 -0.545998 -0.525096 -0.508004 -0.499061 -0.484009 -0.482106 -0.472479 -0.454391 -0.451862 -0.448291 -0.430526 -0.420819 -0.411115 -0.406505 -0.401874 -0.378710 -0.368162 -0.358816 -0.350380 -0.343899 -0.330048 -0.322084 -0.314568 -0.285732 -0.277620 -0.277237 -0.270082 -0.263330 -0.253659 -0.250243 -0.244130 -0.150132 -0.146177 -0.083482 -0.060109 -0.010509 0.026833 0.052474 0.058776 0.075267 0.079287 0.084662 0.095531 0.096877 0.100757 0.108850 0.115124 0.125027 0.134024 0.138258 0.146378 0.155512 0.157353 0.165151 0.174419 0.185961 0.190010 0.192024 0.209969 0.220895 0.227972 0.238238 0.240639 0.254997 0.267136 0.272803 0.275811 0.289972 0.299218 0.308528 0.314115 0.320596 0.324756 0.328219 0.334339 0.342989 0.355083 0.359220 0.371816 0.374215 0.386450 0.398373 0.420898 0.432219 0.441006 0.444511 0.470907 0.490399 0.500179 0.508094 0.515579 0.517335 0.528788 0.552247 0.553635 0.565933 0.572909 0.587587 0.590516 0.614702 0.624468 0.645681 0.668793 0.670990 0.687977 0.710967 0.715495 0.729149 0.743676 0.747811 0.785909 0.801815 0.827439 0.838164 0.853865 0.894472 0.914575 0.926916 0.946381 0.957646 0.969881 0.970499 1.011694 1.027144 1.048149 1.062090 1.068875 1.086663 1.104072 1.121683 1.131476 1.137370 1.161934 1.250334 1.261383 1.288738 1.313330 1.361671 1.386778 1.408962 1.537605 1.554571 1.687865 1.729622 1.752829 22.237182 22.484662 22.517078 22.557698 22.596387 22.608284 22.626044 22.636257 22.663654 22.738954 31.310334 31.344189 41.435516 41.441482 41.487860 41.529874 41.551101</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="194">29.115434 29.116578 29.116677 29.116815 29.116830 22.047097 22.046765 15.955318 15.953241 15.953517 15.954687 15.952630 15.952986 15.956867 15.960357 15.956879 15.956909 2.495077 2.495045 2.578631 2.815332 2.824744 1.640325 1.585814 1.870778 1.583852 2.000961 1.758145 1.782339 1.347832 1.708003 1.968734 1.895725 1.563233 2.036965 1.924504 2.041131 1.742009 1.803575 1.039200 2.394403 2.180574 1.404655 1.499673 1.326226 1.298018 1.406640 1.596650 1.042240 1.452036 1.785885 1.475160 1.252196 1.286915 1.200357 1.636266 2.270588 2.490097 2.387608 2.397112 1.798115 2.579390 2.517515 2.484994 2.571093 1.717057 2.102744 1.669481 2.685238 2.010614 2.867509 1.372097 1.603288 1.072331 1.257316 1.886151 1.686820 1.230064 1.364433 1.352311 2.388401 1.984324 1.666012 1.589628 1.835007 1.487945 1.726751 2.096530 1.460056 2.237176 1.938138 2.544777 1.619610 1.594315 1.464615 1.306803 1.650972 1.579247 1.545020 1.743556 1.691474 1.422779 1.829477 2.288903 1.793105 1.844028 1.848201 1.749461 1.813822 2.145952 1.954803 2.427688 1.939683 2.763822 1.977025 2.374767 2.287766 1.937899 2.208499 2.347387 1.898370 1.933406 2.142482 2.504017 2.592898 2.709743 2.352697 2.205378 2.159005 2.370396 2.199175 2.441990 2.394534 2.253387 2.530692 2.484205 2.412424 2.320512 2.408236 2.310547 2.423581 2.390935 2.389711 2.389375 2.750748 2.491546 2.498471 2.638011 2.765556 2.957943 2.822173 2.881215 2.951877 3.001840 2.832282 2.862912 2.851553 2.774786 2.737047 2.816759 2.827397 2.725280 2.939355 2.795191 2.679935 2.694532 2.707520 3.071208 3.346621 3.127264 3.893447 2.982495 4.844672 4.960185 5.225508 5.230117 5.352651 57.409034 57.417630 57.411387 57.411974 57.396607 57.396399 57.379865 57.389148 57.398053 57.386469 80.067061 80.066641 105.851873 105.851235 105.844247 105.839806 105.837691</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.688197270832D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4286.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-22T18:47:18.000+01:00</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O O O N N C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.317888 -0.182489 -0.138977 -0.183789 -0.172520 0.025503 0.023967 -0.015025 -0.675712 0.546244 -0.722066 -0.707207 -0.060543 -0.587143 0.266722 0.413182 -0.560538 0.219933 0.253722 0.230545 0.246022 0.184656 0.247469 0.228073 0.234069 0.220277 0.298784 0.333168 0.351561</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-14.22438 -14.22398 -10.03416 -10.00195 -9.99518 -9.97181 -9.96764 -9.96308 -9.94658 -9.94296 -9.91749 -9.90787 -1.12219 -1.12166 -1.03034 -0.96643 -0.96600 -0.85124 -0.78632 -0.77770 -0.74325 -0.67804 -0.67092 -0.66345 -0.64566 -0.59371 -0.55668 -0.54600 -0.52510 -0.50800 -0.49906 -0.48401 -0.48211 -0.47248 -0.45439 -0.45186 -0.44829 -0.43053 -0.42082 -0.41112 -0.40650 -0.40187 -0.37871 -0.36816 -0.35882 -0.35038 -0.34390 -0.33005 -0.32208 -0.31457 -0.28573 -0.27762 -0.27724 -0.27008 -0.26333 -0.25366 -0.25024 -0.24413</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.15013 -0.14618 -0.08348 -0.06011 -0.01051 0.02683 0.05247 0.05878 0.07527 0.07929 0.08466 0.09553 0.09688 0.10076 0.10885 0.11512 0.12503 0.13402 0.13826 0.14638 0.15551 0.15735 0.16515 0.17442 0.18596 0.19001 0.19202 0.20997 0.22089 0.22797 0.23824 0.24064 0.25500 0.26714 0.27280 0.27581 0.28997 0.29922 0.30853 0.31411 0.32060 0.32476 0.32822 0.33434 0.34299 0.35508 0.35922 0.37182 0.37422 0.38645 0.39837 0.42090 0.43222 0.44101 0.44451 0.47091 0.49040 0.50018 0.50809 0.51558 0.51733 0.52879 0.55225 0.55364 0.56593 0.57291 0.58759 0.59052 0.61470 0.62447 0.64568 0.66879 0.67099 0.68798 0.71097 0.71550 0.72915 0.74368 0.74781 0.78591 0.80181 0.82744 0.83816 0.85386 0.89447 0.91458 0.92692 0.94638 0.95765 0.96988 0.97050 1.01169 1.02714 1.04815 1.06209 1.06888 1.08666 1.10407 1.12168 1.13148 1.13737 1.16193 1.25033 1.26138 1.28874 1.31333 1.36167 1.38678 1.40896 1.53760 1.55457 1.68787 1.72962 1.75283 22.23718 22.48466 22.51708 22.55770 22.59639 22.60828 22.62604 22.63626 22.66365 22.73895 31.31033 31.34419 41.43552 41.44148 41.48786 41.52987 41.55110</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="194">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="194">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="194">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="194">1.13230 0.85938 0.95202 0.89993 1.02592 1.14797 1.28338 0.20470 0.34537 0.48755 1.13278 0.85880 0.99321 0.93157 0.95275 1.35527 0.97177 0.26488 0.44644 0.28421 1.13280 0.85877 0.99674 0.92802 1.15249 1.08077 1.04241 0.36217 0.28769 0.31917 1.13276 0.85882 0.99173 0.92823 1.27794 0.95987 1.04759 0.40682 0.23162 0.36971 1.13277 0.85881 0.99268 0.92958 0.89966 1.35466 1.02949 0.20013 0.43917 0.35714 1.15966 0.83051 0.89240 0.65187 0.96599 0.98786 0.95664 0.20382 0.16341 0.17998 1.15966 0.83047 0.89366 0.64798 0.96717 0.98005 0.96349 0.11151 0.13371 0.29920 1.17438 0.81419 0.72679 0.54407 0.88216 0.85877 0.85241 0.12459 0.00352 0.04765 1.17427 0.81416 0.71821 0.70399 0.85118 0.92715 0.89419 0.07919 0.33005 0.14628 1.17435 0.81396 0.74938 0.38561 0.90892 0.88977 0.79838 -0.11316 -0.33302 0.21465 1.17425 0.81433 0.72317 0.70473 0.92604 0.87834 0.90152 0.24512 0.16232 0.19171 1.17425 0.81434 0.72410 0.69932 0.92289 0.87997 0.90500 0.21353 0.15444 0.20148 1.17444 0.81378 0.77213 0.37983 0.87864 0.85090 0.80047 0.09349 0.13618 0.18347 1.17437 0.81391 0.75461 0.59468 0.90117 0.96528 0.75046 0.18839 0.21036 0.20589 1.17430 0.81390 0.75781 0.38489 0.90758 0.81092 0.87582 -0.16661 -0.10149 0.20710 1.17433 0.81395 0.76193 0.36491 0.88330 0.84272 0.86710 -0.17191 -0.16868 0.19981 1.17435 0.81391 0.75385 0.62611 0.96940 0.90352 0.74950 0.17205 0.18379 0.18223 0.51603 0.26581 0.51177 0.23598 0.51333 0.26826 0.51020 0.25097 0.51253 0.29185 0.50934 0.25106 0.51013 0.26506 0.51037 0.26202 0.51082 0.27493 0.50575 0.19418 0.49729 0.16960 0.47557 0.14795</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O O O N N C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.338532 -0.191674 -0.161011 -0.205100 -0.194085 0.007861 0.013098 -0.028524 -0.638678 0.511158 -0.721538 -0.689315 -0.083335 -0.559114 0.335771 0.432550 -0.528723 0.218166 0.252249 0.218405 0.238826 0.195623 0.239603 0.224807 0.227610 0.214246 0.300062 0.333115 0.376479</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">3.13604225e+00 -5.70131515e-01 -4.17355959e-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">7.9710 -1.4491 -1.0608</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.1708</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.7541 -127.1070 -98.5924</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.1943 1.6435 -0.1305</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.0638 -19.2892 9.2254 -3.1943 1.6435 -0.1305</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">58.0173 -11.8216 2.0270 53.7579 22.7151 -12.2702 -2.1671 -3.8351 1.5788 3.9921</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2991.0385 -2742.0139 -355.3321 -8.9383 -4.4522 25.3638 13.2479 -41.3203 -1.5876 -989.2890 -536.2505 -449.7869 -27.0715 -9.1960 26.5055</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">-872.6560565</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.152E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.575E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.4821622,-14.3410568,6.8588946,-2.3748827,1.2218995,-0.0970008</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H12N2O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">3.1360423 -0.5701315 -0.417356</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="1.29468806"
                        y3="2.16682597"
                        z3="-0.44488772">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000041992 0.000046460 -0.000007296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000104829 -0.000043278 -0.000083872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000026026 -0.000034010 -0.000012138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000024823 0.000059975 -0.000006076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000045148 0.000011821 -0.000006167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000129767 0.000069712 0.000106472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000107716 -0.000017574 -0.000012817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000017266 0.000028804 -0.000005230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000033615 -0.000039010 0.000043057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000012197 -0.000014169 0.000002632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000007483 0.000014523 -0.000018880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000005894 -0.000024351 -0.000004090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000042821 -0.000016360 0.000004683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000013698 0.000019078 -0.000001262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000004047 -0.000005631 -0.000003617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000076128 -0.000097694 0.000000064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000050297 0.000049810 -0.000018718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001536 0.000008553 0.000002459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000007740 0.000004545 0.000009378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000754 0.000006379 -0.000028084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000630 0.000000909 0.000012477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004268 -0.000011288 0.000000728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000008051 -0.000010148 0.000020578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000498 -0.000002362 -0.000002109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000013684 0.000003408 0.000001646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000008982 -0.000001703 -0.000008468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003226 -0.000001018 -0.000001988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000004627 -0.000007844 -0.000000838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000017571 0.000002465 0.000017475</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.42227849"
                        y3="2.69721197"
                        z3="1.00976259"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.02446729"
                        y3="3.57404384"
                        z3="-0.56926076"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.69528789"
                        y3="-3.4652037"
                        z3="-0.28158128"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.42129809"
                        y3="-2.06471869"
                        z3="0.24189586"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.47100611"
                        y3="2.59868194"
                        z3="0.13888239"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.18876753"
                        y3="-2.28960764"
                        z3="-0.06678463"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.41449599"
                        y3="-0.78408333"
                        z3="0.16382705"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.42415119"
                        y3="-0.51719692"
                        z3="-1.02220516"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.97047287"
                        y3="-0.27007348"
                        z3="-0.63774762"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.59316047"
                        y3="0.44455505"
                        z3="1.08681769"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.01750658"
                        y3="-2.03513275"
                        z3="0.98001002"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.47663581"
                        y3="1.05421245"
                        z3="-0.39834094"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.07065175"
                        y3="-1.34714494"
                        z3="-0.53573805"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.90003272"
                        y3="1.24548352"
                        z3="-0.07464098"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.27826176"
                        y3="-1.13002809"
                        z3="-0.18082116"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.7794274"
                        y3="0.15934425"
                        z3="0.06056828"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.39448247"
                        y3="-0.98962057"
                        z3="-0.31525937"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.45224527"
                        y3="-1.40077557"
                        z3="-1.68680908"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.81997055"
                        y3="0.32143766"
                        z3="-1.63489643"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.64834882"
                        y3="0.72218133"
                        z3="1.59016823"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.97808454"
                        y3="1.3269824"
                        z3="0.53487614"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.33124523"
                        y3="0.22495559"
                        z3="1.87887885"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.78661768"
                        y3="-2.25669722"
                        z3="1.74172636"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.05743662"
                        y3="-1.88734888"
                        z3="1.50725649"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.91830776"
                        y3="-2.92684177"
                        z3="0.33352204"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.40221622"
                        y3="-2.37037244"
                        z3="-0.73331392"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.82315346"
                        y3="0.31793283"
                        z3="0.3425318"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.24506584"
                        y3="1.9074972"
                        z3="-0.55883569"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.11739999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12N2O5/c1-6(2)3-7-4-8(11(14)15)5-9(10(7)13)12(16)17/h4-6,13H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,14,17,8,10,16,15,13,7,6,1,4,5,2,3/E:(1,2)(14,15)(16,17)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1/rA:29OO1O1O1O1NNCCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s9;s8;s8;s1s10;s10;s6s13;s7s14;s15s16;s8;s9;s9;s11;s11;s11;s12;s12;s12;s14;s17;s1;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216274</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H12N2O5)]</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="1.29469"
                        y3="2.16683"
                        z3="-0.44489"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.42228"
                        y3="2.69721"
                        z3="1.00976"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.02447"
                        y3="3.57404"
                        z3="-0.56926"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.69529"
                        y3="-3.4652"
                        z3="-0.28158"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.4213"
                        y3="-2.06472"
                        z3="0.2419"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.47101"
                        y3="2.59868"
                        z3="0.13888"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.18877"
                        y3="-2.28961"
                        z3="-0.06679"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.4145"
                        y3="-0.78408"
                        z3="0.16383"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.42415"
                        y3="-0.5172"
                        z3="-1.02221"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.97047"
                        y3="-0.27007"
                        z3="-0.63775"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.59316"
                        y3="0.44456"
                        z3="1.08682"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.01751"
                        y3="-2.03513"
                        z3="0.98001"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.47664"
                        y3="1.05421"
                        z3="-0.39834"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.07065"
                        y3="-1.34715"
                        z3="-0.53574"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.90003"
                        y3="1.24548"
                        z3="-0.07464"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.27826"
                        y3="-1.13003"
                        z3="-0.18082"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.77943"
                        y3="0.15934"
                        z3="0.06057"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.39448"
                        y3="-0.98962"
                        z3="-0.31526"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.45225"
                        y3="-1.40078"
                        z3="-1.68681"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.81997"
                        y3="0.32144"
                        z3="-1.6349"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.64835"
                        y3="0.72218"
                        z3="1.59017"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.97809"
                        y3="1.32698"
                        z3="0.53488"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.33125"
                        y3="0.22496"
                        z3="1.87888"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.78662"
                        y3="-2.2567"
                        z3="1.74173"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.05744"
                        y3="-1.88735"
                        z3="1.50726"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.91831"
                        y3="-2.92684"
                        z3="0.33352"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.40222"
                        y3="-2.37037"
                        z3="-0.73331"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.82315"
                        y3="0.31793"
                        z3="0.34253"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.24507"
                        y3="1.9075"
                        z3="-0.55884"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <formula concise="C10H12N2O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.11739999999986</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/C10H12N2O5/c1-6(2)3-7-4-8(11(14)15)5-9(10(7)13)12(16)17/h4-6,13H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,14,17,8,10,16,15,13,7,6,1,4,5,2,3/E:(1,2)(14,15)(16,17)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1/rA:29OO1O1O1O1NNCCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s9;s8;s8;s1s10;s10;s6s13;s7s14;s15s16;s8;s9;s9;s11;s11;s11;s12;s12;s12;s14;s17;s1;/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-18783.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=000216274-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000216274</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="29">0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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">0.000527 0.000091 0.060845 0.027368</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.143321e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1220.8884637830</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">456</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">194</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="1.294688"
                                 y3="2.166826"
                                 z3="-0.444888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.422278"
                                 y3="2.697212"
                                 z3="1.009763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.024467"
                                 y3="3.574044"
                                 z3="-0.569261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.695288"
                                 y3="-3.465204"
                                 z3="-0.281581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.421298"
                                 y3="-2.064719"
                                 z3="0.241896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.471006"
                                 y3="2.598682"
                                 z3="0.138882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.188768"
                                 y3="-2.289608"
                                 z3="-0.066785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.414496"
                                 y3="-0.784083"
                                 z3="0.163827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.424151"
                                 y3="-0.517197"
                                 z3="-1.022205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.970473"
                                 y3="-0.270073"
                                 z3="-0.637748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.59316"
                                 y3="0.444555"
                                 z3="1.086818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.017507"
                                 y3="-2.035133"
                                 z3="0.98001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.476636"
                                 y3="1.054212"
                                 z3="-0.398341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.070652"
                                 y3="-1.347145"
                                 z3="-0.535738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.900033"
                                 y3="1.245484"
                                 z3="-0.074641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.278262"
                                 y3="-1.130028"
                                 z3="-0.180821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.779427"
                                 y3="0.159344"
                                 z3="0.060568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.394482"
                                 y3="-0.989621"
                                 z3="-0.315259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.452245"
                                 y3="-1.400776"
                                 z3="-1.686809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.819971"
                                 y3="0.321438"
                                 z3="-1.634896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.648349"
                                 y3="0.722181"
                                 z3="1.590168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.978085"
                                 y3="1.326982"
                                 z3="0.534876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.331245"
                                 y3="0.224956"
                                 z3="1.878879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.786618"
                                 y3="-2.256697"
                                 z3="1.741726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.057437"
                                 y3="-1.887349"
                                 z3="1.507256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.918308"
                                 y3="-2.926842"
                                 z3="0.333522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.402216"
                                 y3="-2.370372"
                                 z3="-0.733314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.823153"
                                 y3="0.317933"
                                 z3="0.342532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.245066"
                                 y3="1.907497"
                                 z3="-0.558836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.11739999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N2O5/c1-6(2)3-7-4-8(11(14)15)5-9(10(7)13)12(16)17/h4-6,13H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,14,17,8,10,16,15,13,7,6,1,4,5,2,3/E:(1,2)(14,15)(16,17)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1/rA:29OO1O1O1O1NNCCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s9;s8;s8;s1s10;s10;s6s13;s7s14;s15s16;s8;s9;s9;s11;s11;s11;s12;s12;s12;s14;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 4.026556 0.000000 2.715550 2.283862 0.000000 6.378588 6.338096 7.076989 0.000000 6.373239 4.925814 6.180487 2.283527 0.000000 2.859432 1.293468 1.285377 6.082582 5.055844 0.000000 5.668971 5.107040 5.999208 1.292937 1.290345 4.944983 0.000000 3.684017 6.848573 6.263791 5.787633 6.955157 5.942378 5.806579 0.000000 2.968663 6.160292 5.369951 5.119477 6.177544 5.121433 5.033219 1.568019 0.000000 2.465925 4.798941 4.331479 4.176362 4.825161 3.846262 3.792799 2.622971 1.523830 0.000000 3.255044 6.423854 5.818830 6.717620 7.497531 5.584319 6.499011 1.547057 2.596060 3.219209 0.000000 4.759716 7.210217 7.085242 5.084009 6.481041 6.505881 5.316562 1.545601 2.581679 3.150068 2.547869 0.000000 1.381769 3.617445 2.938040 5.015577 5.033043 2.543090 4.288991 3.510895 2.579021 1.433500 3.505724 4.230831 0.000000 3.722165 4.996008 5.041677 2.769353 3.648745 4.289682 2.492616 3.462329 2.542523 1.407184 4.272112 3.384490 2.439307 0.000000 2.408891 2.366575 2.383763 4.781824 4.173058 1.484165 3.762682 4.774010 3.880093 2.472407 4.709486 5.217457 1.427089 2.806522 0.000000 4.190352 4.168217 4.726901 2.374260 2.375908 3.747351 1.478733 4.718097 3.845953 2.450533 5.274180 4.540966 2.810318 1.411621 2.407777 0.000000 3.706164 2.784781 3.553424 3.641633 2.770393 2.460005 2.486191 5.279920 4.393196 2.869494 5.477155 5.354594 2.470062 2.459244 1.404035 1.404249 0.000000 4.425911 7.862356 7.089186 6.573807 7.909025 6.891017 6.714975 1.110019 2.145964 3.513629 2.159814 2.160296 4.419692 4.344185 5.751998 5.676074 6.291146 0.000000 3.950961 6.915633 6.171327 4.841339 6.217655 5.892428 4.995348 2.175107 1.105984 2.138847 3.521355 2.798902 3.404430 2.645718 4.565035 4.032119 4.836770 2.412982 0.000000 2.673586 6.334011 5.147303 6.046295 6.940427 5.171519 5.862082 2.193409 1.111473 2.182850 2.832085 3.525646 2.749044 3.398687 4.138440 4.584387 4.904624 2.437089 1.761800 0.000000 2.839164 5.472557 5.126971 6.317026 6.813609 4.753585 5.934144 2.211393 2.900141 2.960312 1.105941 2.848043 2.963233 3.930154 3.954295 4.688854 4.718227 3.099984 3.909473 3.254395 0.000000 2.977565 6.562598 5.594098 7.471199 8.144958 5.609512 7.174385 2.216282 2.870576 3.601578 1.109723 3.524865 3.633929 4.854400 4.916725 5.846221 5.893835 2.502552 3.834675 2.657114 1.802116 0.000000 4.288523 7.244135 6.774469 7.389450 8.247681 6.506019 7.253910 2.190888 3.550224 4.227677 1.104696 2.764394 4.553175 5.143397 5.676618 6.127391 6.375804 2.508673 4.346007 3.826209 1.778405 1.773563 0.000000 5.527979 7.976677 7.904729 5.967039 7.364808 7.333923 6.243159 2.190167 3.538572 4.187988 2.786233 1.104913 5.147619 4.452250 6.126105 5.533406 6.296380 2.491218 3.777301 4.356921 3.192544 3.786278 2.544412 0.000000 4.563879 6.429117 6.605821 4.446629 5.625756 5.869142 4.546391 2.205359 2.899995 2.897950 2.823648 1.105243 3.844868 2.900510 4.589517 3.814450 4.582945 3.096652 3.254947 3.915778 2.676882 3.868635 3.125722 1.783665 0.000000 5.402547 7.785187 7.656501 4.685451 6.398614 7.059418 5.162222 2.205995 2.808661 3.434508 3.519829 1.105863 4.727174 3.370490 5.670505 4.593940 5.627412 2.520482 2.574457 3.799429 3.868773 4.388472 3.783960 1.784964 1.788658 0.000000 4.633127 6.057763 6.115425 2.408785 3.957741 5.381560 2.676562 3.520654 2.757886 2.177913 4.628047 3.144457 3.441732 1.093602 3.899246 2.160488 3.433552 4.244930 2.460059 3.728838 4.472982 5.297695 5.384844 4.194392 2.827229 2.788999 0.000000 4.582036 2.503371 3.830000 3.996714 2.458645 2.659246 2.714637 6.336769 5.485813 3.962108 6.460578 6.329029 3.461157 3.452238 2.175494 2.181096 1.092711 7.364553 5.907792 5.979555 5.626486 6.878373 7.318088 7.230182 5.480877 6.594924 4.334447 0.000000 0.991693 4.986808 3.669787 6.668521 6.966158 3.843662 6.125087 3.022319 2.475060 2.524406 2.581808 4.302214 1.970076 3.914244 3.250285 4.667258 4.431280 3.615607 3.501416 2.001001 2.487133 2.129920 3.622919 5.000948 4.324904 4.961894 4.661191 5.387580 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H12N2O5</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="-0.970594"
                                 y3="-2.304356"
                                 z3="-0.476935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.742485"
                                 y3="-2.392312"
                                 z3="1.078206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.502366"
                                 y3="-3.424594"
                                 z3="-0.538125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.320721"
                                 y3="3.64348"
                                 z3="-0.232998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.186704"
                                 y3="2.457161"
                                 z3="0.337308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.8101"
                                 y3="-2.405178"
                                 z3="0.181794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.94493"
                                 y3="2.534446"
                                 z3="-0.004764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.442911"
                                 y3="0.370798"
                                 z3="0.073687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.396161"
                                 y3="0.22764"
                                 z3="-1.084978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.934291"
                                 y3="0.154411"
                                 z3="-0.661148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.498583"
                                 y3="-0.873276"
                                 z3="0.991601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.220155"
                                 y3="1.657686"
                                 z3="0.900235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.292656"
                                 y3="-1.102286"
                                 z3="-0.408287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.172455"
                                 y3="1.330768"
                                 z3="-0.534834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.08776"
                                 y3="-1.129054"
                                 z3="-0.04729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.182655"
                                 y3="1.274933"
                                 z3="-0.143382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.827346"
                                 y3="0.053767"
                                 z3="0.111656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.42713"
                                 y3="0.45952"
                                 z3="-0.431864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.511508"
                                 y3="1.103651"
                                 z3="-1.750184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.672442"
                                 y3="-0.650279"
                                 z3="-1.708115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.54133"
                                 y3="-1.037842"
                                 z3="1.520459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.760465"
                                 y3="-1.793566"
                                 z3="0.42949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.278694"
                                 y3="-0.745748"
                                 z3="1.763298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.030476"
                                 y3="1.783561"
                                 z3="1.640755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.263891"
                                 y3="1.623779"
                                 z3="1.453382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.210623"
                                 y3="2.556891"
                                 z3="0.256595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.618253"
                                 y3="2.307775"
                                 z3="-0.741442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.874546"
                                 y3="0.01988"
                                 z3="0.421885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.941697"
                                 y3="-2.159846"
                                 z3="-0.616683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.11739999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N2O5/c1-6(2)3-7-4-8(11(14)15)5-9(10(7)13)12(16)17/h4-6,13H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,14,17,8,10,16,15,13,7,6,1,4,5,2,3/E:(1,2)(14,15)(16,17)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1/rA:29OO1O1O1O1NNCCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s9;s8;s8;s1s10;s10;s6s13;s7s14;s15s16;s8;s9;s9;s11;s11;s11;s12;s12;s12;s14;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4667464 0.4093868 0.2374852</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= 8001 NPrTT= 41434 LenC2= 7215 LenP2D= 24069.</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= 194 RedAO= T EigKep= 3.19D-04 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29.</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">-872.059373988858</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.263469475426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.204095486567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.578540585638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.315071110212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.912823670051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.665716915587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.574309071021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.661485400970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.357810929741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.216498141280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.646573550343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.288762620603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.652303916598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005730366254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.655934682236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003630765639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.656065981682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000131299446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.656103169435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037187752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.656105759140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002589705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.656028054951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000077704189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.656028078067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.656027811318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000266749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.656028308668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000497351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.656028388761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.656028391637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.656028391578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.656028391853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.656028391828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</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">-872.656028392</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.688199045335e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.481963828121e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.519599431413e+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=182739574.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      134164 IEndB=      134164 NGot=   939524096 MDV=   760491863</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760491863 LenY=   760453786</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=  18915 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 939523608 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=182614099.</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= 18915 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 9.17D-15 1.11D-09 XBig12= 6.10D+02 1.42D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 9.17D-15 1.11D-09 XBig12= 7.53D+02 7.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 9.17D-15 1.11D-09 XBig12= 1.25D+00 1.01D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 9.17D-15 1.11D-09 XBig12= 9.70D-04 3.37D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 9.17D-15 1.11D-09 XBig12= 1.48D-07 5.13D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 9.17D-15 1.11D-09 XBig12= 1.23D-11 3.02D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.17D-15 1.11D-09 XBig12= 3.26D-15 5.53D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 433 with 90 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 152.01 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">180.559 6.273 185.400 18.669 0.981 90.071</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">388.121 23.422 431.394 96.069 17.699 187.079</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">PT1773.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-22T18:54:54.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-18.84353 -18.81282 -18.81204 -18.81177 -18.81059 -14.22438 -14.22398 -10.03415 -10.00194 -9.99518 -9.97181 -9.96764 -9.96308 -9.94658 -9.94296 -9.91748 -9.90788 -1.12219 -1.12166 -1.03034 -0.96643 -0.96600 -0.85124 -0.78632 -0.77770 -0.74325 -0.67803 -0.67092 -0.66345 -0.64566 -0.59371 -0.55668 -0.54600 -0.52510 -0.50800 -0.49906 -0.48401 -0.48211 -0.47248 -0.45439 -0.45186 -0.44829 -0.43053 -0.42082 -0.41111 -0.40651 -0.40187 -0.37871 -0.36816 -0.35882 -0.35038 -0.34390 -0.33005 -0.32209 -0.31457 -0.28573 -0.27762 -0.27723 -0.27008 -0.26333 -0.25366 -0.25024 -0.24412</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.15013 -0.14617 -0.08348 -0.06011 -0.01051 0.02684 0.05247 0.05878 0.07526 0.07928 0.08466 0.09553 0.09687 0.10076 0.10886 0.11512 0.12502 0.13402 0.13825 0.14638 0.15551 0.15735 0.16515 0.17443 0.18597 0.19000 0.19202 0.20996 0.22087 0.22792 0.23824 0.24063 0.25498 0.26713 0.27279 0.27580 0.28996 0.29921 0.30854 0.31413 0.32058 0.32475 0.32821 0.33434 0.34299 0.35515 0.35920 0.37182 0.37424 0.38645 0.39837 0.42094 0.43221 0.44101 0.44452 0.47093 0.49041 0.50020 0.50811 0.51558 0.51734 0.52880 0.55224 0.55363 0.56595 0.57291 0.58761 0.59051 0.61470 0.62449 0.64569 0.66881 0.67100 0.68797 0.71096 0.71550 0.72913 0.74367 0.74783 0.78593 0.80180 0.82746 0.83817 0.85383 0.89449 0.91458 0.92688 0.94638 0.95762 0.96987 0.97049 1.01163 1.02714 1.04811 1.06207 1.06884 1.08665 1.10405 1.12166 1.13142 1.13735 1.16191 1.25032 1.26133 1.28872 1.31332 1.36166 1.38681 1.40896 1.53759 1.55452 1.68785 1.72964 1.75283 22.23718 22.48466 22.51708 22.55770 22.59638 22.60828 22.62604 22.63625 22.66365 22.73895 31.31034 31.34419 41.43551 41.44149 41.48786 41.52988 41.55110</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O O O N N C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.338555 -0.191686 -0.161041 -0.205097 -0.194078 0.007900 0.013122 -0.028853 -0.638361 0.510843 -0.721146 -0.689374 -0.083092 -0.559193 0.335911 0.432435 -0.528721 0.218202 0.252171 0.218420 0.238731 0.195544 0.239549 0.224831 0.227633 0.214255 0.300056 0.333124 0.376471</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 O N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.037916 -0.191686 -0.161041 -0.205097 -0.194078 0.007900 0.013122 0.189349 -0.167771 0.510843 -0.047322 -0.022655 -0.083092 -0.259137 0.335911 0.432435 -0.195597</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">-3.16932591e+00 1.93654358e-01 -5.02491192e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.80559182e+02 6.27329920e+00 1.85400398e+02 1.86685928e+01 9.80584423e-01 9.00709066e+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">-12.0472 -10.8999 0.0007 0.0008 0.0011 0.5766 37.0294 42.5441 56.0831</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="81">36.6670 42.5280 56.0753 63.4812 78.6734 120.7896 140.5191 156.6345 203.4229 227.6990 229.3046 275.1050 286.2372 318.0120 331.1109 343.3141 364.1718 389.1190 403.0332 418.1290 428.3610 475.5644 525.4177 533.6844 599.4144 630.0776 657.4615 689.4662 710.6370 730.2194 767.9200 775.0360 793.3380 875.6136 889.9133 914.2196 916.6997 943.8797 954.1380 963.1624 964.5713 1066.0256 1091.8599 1105.1220 1133.4922 1175.5660 1186.6416 1205.2072 1217.7547 1240.6734 1245.9182 1272.4501 1289.8920 1328.6267 1348.8632 1367.5167 1375.0737 1382.9785 1401.0621 1410.7766 1443.3078 1464.7482 1468.8172 1474.4690 1487.5952 1488.8329 1499.0039 1592.5330 1616.2567 2954.1665 2956.6733 2977.7024 2981.1907 3033.9450 3049.4980 3075.3789 3076.0220 3081.4603 3172.6383 3192.4758 3541.7269</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">3.8030 11.1025 10.4069 6.3852 3.1281 6.9532 7.7681 7.9676 3.0246 3.1358 1.2501 4.7833 1.0866 7.7387 9.9842 8.5618 2.3186 2.8807 2.1814 2.0595 2.1863 3.1000 5.9906 4.6487 4.5035 4.3309 8.2404 8.0668 6.6741 8.9259 4.9266 4.6072 4.9676 2.8758 2.1988 3.5911 1.2241 1.5875 1.5547 1.6168 1.8535 1.8639 1.5116 1.5655 1.7998 2.5446 3.0514 12.8650 2.1234 2.3341 1.5268 1.5100 2.4370 1.5249 1.3875 8.8838 11.7958 1.2300 1.2201 4.6324 4.4068 1.8644 1.3630 1.0568 1.0541 1.1295 1.1566 7.6299 7.6967 1.0638 1.0451 1.0692 1.0494 1.0940 1.0942 1.0993 1.0995 1.0988 1.0924 1.0930 1.0653</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0030 0.0118 0.0193 0.0152 0.0114 0.0598 0.0904 0.1152 0.0737 0.0958 0.0387 0.2133 0.0525 0.4611 0.6449 0.5946 0.1812 0.2570 0.2088 0.2121 0.2364 0.4131 0.9744 0.7801 0.9534 1.0130 2.0986 2.2593 1.9858 2.8042 1.7117 1.6306 1.8421 1.2991 1.0260 1.7684 0.6061 0.8333 0.8339 0.8837 1.0161 1.2480 1.0617 1.1265 1.3624 2.0719 2.5316 11.0099 1.8552 2.1168 1.3964 1.4405 2.3890 1.5859 1.4874 9.7884 13.1410 1.3860 1.4112 5.4321 5.4087 2.3568 1.7325 1.3537 1.3744 1.4751 1.5313 11.4011 11.8461 5.4701 5.3828 5.5855 5.4952 5.9332 5.9951 6.1259 6.1296 6.1472 6.4785 6.5631 7.8731</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">0.0307 0.8535 0.0254 1.1524 0.4862 0.7865 2.0537 3.2500 0.0142 0.5398 0.0343 1.4964 3.0811 0.5318 0.9679 0.4367 1.1995 30.2153 19.1824 27.3057 56.7361 28.1300 5.8354 0.6214 4.4546 5.7141 44.2511 23.1689 10.8573 12.7940 0.5282 1.0660 6.8000 29.4807 8.7646 2.5198 3.1134 4.9364 30.0933 1.5702 1.2212 14.8160 21.1789 21.8918 106.3196 37.0161 26.9014 417.3833 90.0492 83.2232 29.1844 27.2329 25.4842 0.2573 0.4203 121.4581 81.0681 22.7277 12.6995 53.0461 13.8497 59.7535 23.1812 1.7306 21.6201 9.2409 18.0485 61.8410 35.4721 13.7003 37.4591 43.4731 11.3678 10.3354 31.2969 13.0209 23.2065 83.4157 2.8485 19.0889 106.4621</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7047">0.01 -0.05 0.05 0.11 -0.01 -0.12 0.02 -0.02 -0.04 -0.08 -0.02 0.09 -0.06 0.01 0.07 0.05 -0.02 -0.06 -0.06 -0.01 0.06 0.00 0.05 -0.03 0.00 -0.08 -0.01 0.00 -0.06 0.00 0.07 0.18 0.15 -0.04 0.18 -0.21 0.01 -0.05 0.01 -0.02 -0.05 0.01 0.02 -0.03 -0.01 -0.03 -0.03 0.02 0.00 -0.02 0.00 -0.01 -0.05 -0.03 0.01 -0.14 -0.10 -0.01 -0.14 0.08 0.10 0.27 0.12 0.06 0.10 0.29 0.11 0.27 0.17 -0.04 0.26 -0.23 -0.04 0.29 -0.21 -0.07 0.09 -0.34 -0.04 -0.05 0.01 0.00 -0.01 -0.01 0.01 -0.06 0.06 0.06 -0.04 0.00 -0.41 -0.17 0.37 0.30 0.16 -0.40 -0.02 0.00 -0.08 -0.04 0.02 0.01 -0.03 -0.01 -0.01 -0.03 0.00 -0.03 0.04 0.01 0.07 -0.02 -0.04 0.02 -0.01 -0.03 -0.02 0.13 0.06 0.15 0.05 0.06 -0.02 0.01 -0.01 -0.02 -0.01 -0.02 -0.04 0.00 0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.01 0.01 -0.05 0.12 -0.05 -0.07 -0.01 -0.05 -0.07 0.08 0.18 0.11 0.08 0.10 0.02 0.23 0.19 0.10 0.21 0.08 0.09 0.01 0.08 0.12 -0.07 -0.01 0.02 -0.08 -0.01 -0.02 -0.05 -0.01 0.02 0.04 0.05 -0.09 -0.02 0.01 0.01 0.11 -0.04 -0.04 0.07 0.06 0.04 -0.06 -0.08 0.02 0.45 0.18 -0.04 -0.53 0.02 0.00 0.01 0.04 0.00 -0.02 -0.07 -0.01 -0.09 0.03 -0.01 0.00 0.01 0.01 0.08 -0.13 0.00 -0.08 -0.16 0.00 -0.09 0.01 0.01 0.08 0.01 0.01 0.09 0.02 0.01 0.03 0.03 0.00 0.03 0.04 0.00 -0.02 -0.03 -0.03 -0.18 0.07 -0.02 -0.02 0.09 -0.02 -0.01 -0.17 0.03 0.01 -0.06 -0.01 -0.10 -0.20 -0.01 -0.16 -0.22 0.00 -0.16 -0.20 0.03 -0.02 -0.13 -0.01 -0.11 0.00 0.01 0.13 0.06 0.00 -0.09 0.01 0.00 0.14 -0.01 0.01 0.26 0.08 -0.09 -0.11 0.07 0.09 -0.21 0.10 -0.01 -0.22 0.02 0.01 0.10 0.05 0.00 -0.08 0.05 0.00 -0.03 -0.10 0.00 -0.07 0.02 -0.01 0.04 0.00 0.00 0.13 -0.25 -0.01 -0.10 -0.16 -0.01 -0.04 0.00 0.01 0.16 0.02 0.00 0.08 0.03 0.01 0.07 0.03 0.00 0.05 0.03 0.00 0.04 -0.04 0.03 -0.19 0.08 -0.03 0.01 0.09 -0.03 0.04 -0.32 -0.03 0.04 -0.18 0.00 -0.15 -0.36 -0.01 -0.21 -0.23 0.00 -0.12 -0.21 -0.04 0.07 -0.06 -0.01 -0.03 0.03 0.00 0.05 0.05 0.01 -0.02 -0.01 0.00 0.27 0.00 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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,14,17,8,10,16,15,13,7,6,1,4,5,2,3/E:(1,2)(14,15)(16,17)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1/rA:29OO1O1O1O1NNCCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s9;s8;s8;s1s10;s10;s6s13;s7s14;s15s16;s8;s9;s9;s11;s11;s11;s12;s12;s12;s14;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
