<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000005527</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.4921"
                        y3="-1.9926"
                        z3="-0.5236"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-6.4826"
                        y3="-0.2125"
                        z3="0.2473"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.5146"
                        y3="2.4304"
                        z3="-0.1194"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.7717"
                        y3="-3.0348"
                        z3="-0.4476"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.8960"
                        y3="-2.4165"
                        z3="0.6776"/>
                  <atom elementType="N" id="a6" x3="2.2728" y3="0.2120" z3="0.0124"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.5259"
                        y3="1.0325"
                        z3="0.0652"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.6817"
                        y3="0.3555"
                        z3="-0.0209"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.1830"
                        y3="-0.7053"
                        z3="-0.2026"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.8549"
                        y3="-0.2831"
                        z3="-0.2619"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.1821"
                        y3="0.1882"
                        z3="0.1840"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.5252"
                        y3="1.9258"
                        z3="0.4516"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.5002"
                        y3="-0.7606"
                        z3="0.0389"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.8532"
                        y3="1.5037"
                        z3="0.5109"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.1414"
                        y3="1.4733"
                        z3="0.0024"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.2105"
                        y3="1.6333"
                        z3="-0.1126"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.0617"
                        y3="0.6594"
                        z3="0.0233"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.8849"
                        y3="-0.5949"
                        z3="0.0059"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.3218"
                        y3="1.2230"
                        z3="-0.0367"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.5951"
                        y3="1.7988"
                        z3="-0.1455"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.4323"
                        y3="0.6848"
                        z3="-0.0862"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.9614"
                        y3="-2.1115"
                        z3="0.1362"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.4754"
                        y3="-2.9468"
                        z3="0.5363"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.2655"
                        y3="-0.0620"
                        z3="-0.9352"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.1088"
                        y3="-1.0026"
                        z3="-0.5879"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.2880"
                        y3="2.9546"
                        z3="0.7116"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.6264"
                        y3="2.2045"
                        z3="0.8141"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.9975"
                        y3="2.5501"
                        z3="-0.0551"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.9352"
                        y3="-0.7446"
                        z3="0.0775"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.6401"
                        y3="2.5477"
                        z3="-0.1628"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.1531"
                        y3="-0.4179"
                        z3="0.1075"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.5652"
                        y3="-1.4405"
                        z3="0.0642"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.0231"
                        y3="2.7946"
                        z3="-0.2164"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.5104"
                        y3="0.8144"
                        z3="-0.1086"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.2024"
                        y3="-2.6774"
                        z3="1.3089"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.4735"
                        y3="-3.0189"
                        z3="0.9713"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.7486"
                        y3="-3.9218"
                        z3="0.1238"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.8402"
                        y3="-0.6477"
                        z3="-1.7563"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.3307"
                        y3="0.9928"
                        z3="-1.2201"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.2736"
                        y3="-0.4314"
                        z3="-0.7280"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.4022"
                        y3="-3.9409"
                        z3="-0.3783"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a41" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
               </bondArray>
               <formula concise="C 18 H 17 N 1 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.1962999999998</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/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11,19,21H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,21,20,18,16,12,15,14,17,10,7,13,8,11,9,19,22,6,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:41OOO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s1;s7s9;s2s9;s7;s8;s11s12;s7;s8;s15;s13;s3s6s17;s16;s18s20;s4s5s13;s1;s2;s10;s12;s14;s15;s6;s16;s17;s18;s20;s21;s23;s23;s23;s24;s24;s24;s4;/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-20831.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=000005527.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000005527</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 15 15 16 16 17 17 18 18 20 20 21 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">9 23 11 24 19 22 41 22 8 19 29 10 12 15 13 16 10 11 25 14 14 26 18 22 27 17 28 20 30 19 31 21 32 21 33 34 35 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.3623 1.4262 1.3623 1.4261 1.2255 1.3601 0.981 1.2334 1.4166 1.3889 1.0165 1.395 1.395 1.4543 1.3854 1.3859 1.3949 1.395 1.0866 1.3948 1.3947 1.0873 1.395 1.4576 1.0867 1.3523 1.0879 1.3948 1.0789 1.4951 1.0844 1.3949 1.0869 1.3948 1.0862 1.0861 1.0945 1.0946 1.0934 1.0946 1.0945 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">9 11 22 8 8 19 10 10 12 6 6 13 1 1 10 7 7 9 2 2 9 7 7 14 8 8 18 11 11 12 7 7 17 8 8 20 15 15 19 13 13 21 3 3 6 16 16 21 18 18 20 4 4 5 1 1 1 35 35 36 2 2 2 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">23 24 41 19 29 29 12 15 15 13 16 16 10 11 11 9 25 25 9 14 14 14 26 26 18 22 22 12 27 27 17 28 28 20 30 30 19 31 31 21 32 32 6 17 17 21 33 33 20 34 34 5 13 13 35 36 37 36 37 37 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">117.0296 117.0322 111.8573 127.3333 115.2869 117.3797 119.9954 120.0154 119.9891 120.331 118.3223 121.3466 119.4759 120.5347 119.9894 120.0027 122.2013 117.7829 120.5437 119.4467 120.0095 120.0045 121.0555 118.9399 119.3246 122.0825 118.5929 119.9985 120.3864 119.6151 125.2402 115.3539 119.4028 119.3209 125.6455 115.0336 120.7526 122.1285 117.1029 120.0049 121.8463 118.1432 127.7234 121.3115 110.9651 120.004 120.0964 119.8996 119.999 120.0247 119.976 122.3553 112.3501 125.2945 110.6166 110.4936 108.2589 110.0989 108.6526 108.6567 110.6233 110.5008 108.2606 110.0931 108.6384 108.6608</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">23 23 9 9 9 24 24 11 11 11 41 41 19 19 29 29 8 8 29 29 12 12 15 15 10 10 15 15 10 10 12 12 6 6 16 16 6 6 13 13 1 1 11 11 1 1 10 10 2 2 9 9 7 7 26 26 8 8 22 22 8 8 18 18 7 7 28 28 8 8 30 30 15 15 31 31 13 13 32 32 16 16 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">9 9 23 23 23 11 11 24 24 24 22 22 8 8 8 8 19 19 19 19 10 10 10 10 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 18 18 18 18 22 22 22 22 17 17 17 17 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">10 11 35 36 37 9 14 38 39 40 5 13 13 16 13 16 3 17 3 17 9 25 9 25 14 26 14 26 17 28 17 28 18 22 18 22 20 30 20 30 7 25 7 25 2 14 2 14 12 27 12 27 11 27 11 27 21 32 21 32 4 5 4 5 19 31 19 31 21 33 21 33 3 6 3 6 20 34 20 34 18 34 18 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">89.9508 -90.0049 60.6829 -61.4965 179.6267 -90.0002 90.0597 60.6615 -61.52 179.5929 -0.0388 -179.9762 179.9211 -0.0058 -0.232 179.841 0.0828 179.9996 -179.7613 0.1556 0.0001 178.6512 -179.9491 -1.2981 -0.0007 179.9114 179.9485 -0.1394 -20.0545 160.6001 159.9963 -19.3491 -179.9363 0.044 -0.0116 179.9688 179.9337 -0.049 0.0076 -179.9752 -179.9637 1.3264 -0.0078 -178.7176 0.0319 179.9716 -179.9236 0.0162 179.9236 0.021 -0.0168 -179.9194 0.0091 179.9125 -179.9048 -0.0015 0.0124 179.1358 -179.9686 -0.8453 149.9632 -29.972 -30.0563 150.0084 -179.5468 -1.0451 -0.2258 178.2759 -0.0044 -179.9503 179.9801 0.0342 -0.7299 179.3471 -179.3045 0.7725 -0.0094 179.7975 -179.1649 0.642 0.0053 -179.8016 179.9514 0.1445</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">202</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 15931 NPrTT= 82365 LenC2= 12170 LenP2D= 37769.</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= 274 RedAO= T EigKep= 4.20D-04 NBF= 274</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274</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 13 out of a maximum of 202</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="117">0.00380 0.00723 0.00852 0.01146 0.01348 0.01512 0.01680 0.01792 0.01818 0.01845 0.01878 0.01919 0.01985 0.02039 0.02059 0.02105 0.02134 0.02156 0.02156 0.02157 0.02157 0.02158 0.02158 0.02162 0.02169 0.02186 0.02190 0.02206 0.02215 0.02254 0.02722 0.03648 0.04127 0.06334 0.10012 0.10197 0.10727 0.10809 0.13801 0.15337 0.15821 0.15919 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16005 0.16009 0.16024 0.16066 0.16107 0.16253 0.16255 0.21926 0.21976 0.22160 0.22240 0.22547 0.23246 0.23505 0.23589 0.24153 0.24406 0.24654 0.24807 0.24982 0.25035 0.25050 0.25337 0.26378 0.30489 0.32205 0.34286 0.34288 0.34294 0.34396 0.34423 0.34610 0.35062 0.35096 0.35126 0.35197 0.35233 0.35249 0.35282 0.35490 0.35717 0.36385 0.37399 0.37891 0.38918 0.41535 0.41701 0.42389 0.42760 0.43870 0.44591 0.45171 0.45989 0.46271 0.46300 0.46489 0.46539 0.47370 0.47867 0.48860 0.51200 0.51575 0.51964 0.52774 0.54683 0.56625 0.77868 0.87214 0.91468</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.05911143D-07.</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">0.00114777 0.00000089</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000038 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="192">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="192">2.67502 2.80214 2.66171 2.80461 2.40540 2.64030 1.87953 2.40489 2.65391 2.66082 1.96000 2.69259 2.69334 2.76974 2.73160 2.69436 2.65320 2.70339 2.06866 2.66831 2.65981 2.07106 2.68920 2.78195 2.06797 2.58625 2.07899 2.65647 2.06196 2.80757 2.07448 2.65165 2.06564 2.68068 2.07088 2.06801 2.08852 2.09053 2.07948 2.08635 2.09000 2.07916 1.99481 2.01684 1.89191 2.24546 1.98130 2.05642 2.06086 2.15042 2.07176 2.07541 2.13643 2.07135 2.06414 2.12329 2.09532 2.11422 2.11991 2.04888 2.13952 2.06229 2.08015 2.11312 2.08029 2.08967 2.08776 2.10946 2.08597 2.10126 2.06155 2.12028 2.22926 2.03558 2.01835 2.09792 2.06404 2.12122 2.10044 2.12518 2.05757 2.11214 2.06194 2.10910 2.16155 2.15501 1.96662 2.11793 2.07414 2.09111 2.07927 2.10013 2.10379 2.08634 1.99149 2.20535 1.93865 1.91972 1.83989 1.91614 1.92959 1.91871 1.94007 1.91475 1.83669 1.91782 1.93400 1.91911 2.01675 -1.15659 1.01657 -1.10842 3.10710 -1.06127 2.13396 0.97762 -1.14708 3.07228 -0.00008 -3.14154 3.14061 0.00054 0.00226 -3.13782 0.00844 -3.12995 -3.13651 0.00829 0.01352 -3.10745 3.13668 0.01571 -0.03260 3.12471 3.12657 0.00070 0.04241 -3.09738 -3.11772 0.02567 -3.14012 0.00028 0.00001 3.14041 3.13942 -0.00191 -0.00065 3.14120 3.14139 -0.02001 0.03102 -3.13038 0.02959 3.11702 3.13887 -0.05688 3.12800 -0.02868 0.03817 -3.11851 0.00669 -3.11930 3.13248 0.00649 0.00054 -3.14134 -3.13987 0.00143 3.13803 -0.00342 -0.00476 3.13698 -3.13258 0.00924 0.00723 -3.13413 0.00077 -3.14102 -3.14109 0.00031 0.00206 3.14046 -3.13976 -0.00136 -0.00044 3.14114 3.14145 -0.00016 -0.00022 3.14138 3.14157 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="192">0.00003 0.00004 0.00000 0.00005 -0.00005 -0.00001 0.00001 0.00006 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00005 -0.00004 -0.00003 0.00003 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00003 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00005 0.00001 0.00002 0.00001 0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00006 0.00004 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00003 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="192">0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00011 0.00005 0.00005 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00003 -0.00004 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00008 0.00009 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00008 0.00005 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00010 0.00012 0.00000 0.00000 0.00001 -0.00008 -0.00005 0.00014 0.00013 0.00014 -0.00003 0.00005 -0.00003 -0.00013 -0.00025 -0.00034 0.00003 -0.00023 0.00025 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00003 0.00003 -0.00003 0.00003 0.00016 0.00004 0.00016 0.00004 -0.00015 -0.00018 -0.00006 -0.00009 0.00012 0.00007 0.00003 -0.00003 0.00007 0.00005 0.00005 0.00003 -0.00006 -0.00009 -0.00005 -0.00007 0.00003 -0.00001 0.00005 0.00001 0.00000 0.00004 -0.00006 -0.00002 0.00005 0.00003 0.00009 0.00006 -0.00022 -0.00013 -0.00025 -0.00016 -0.00010 0.00002 0.00003 0.00015 0.00002 -0.00003 0.00007 0.00003 0.00005 0.00030 -0.00006 0.00019 -0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="192">0.00009 0.00006 -0.00006 0.00006 -0.00004 0.00001 -0.00001 0.00006 0.00008 -0.00002 0.00000 0.00005 -0.00004 0.00006 -0.00003 -0.00004 0.00002 -0.00002 0.00000 0.00002 0.00004 0.00000 0.00003 -0.00007 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00007 0.00002 -0.00002 0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00016 0.00012 -0.00010 -0.00002 0.00004 -0.00002 -0.00002 -0.00004 0.00006 0.00009 -0.00012 0.00002 0.00013 -0.00018 0.00004 -0.00002 -0.00002 0.00004 0.00000 0.00003 -0.00003 0.00003 0.00003 -0.00005 -0.00002 0.00013 -0.00010 0.00000 0.00008 -0.00008 -0.00001 -0.00001 0.00001 0.00002 0.00010 -0.00012 0.00003 -0.00003 0.00000 0.00002 0.00002 -0.00004 0.00002 -0.00002 0.00001 -0.00003 0.00005 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00008 0.00005 -0.00004 -0.00001 0.00002 0.00011 -0.00007 -0.00002 -0.00005 -0.00011 0.00004 0.00019 -0.00006 -0.00003 -0.00079 -0.00078 -0.00011 -0.00021 -0.00019 0.00043 0.00054 -0.00172 -0.00186 -0.00179 0.00043 -0.00008 0.00012 0.00032 -0.00027 -0.00008 0.00045 -0.00111 0.00087 -0.00070 0.00000 -0.00009 -0.00005 -0.00015 0.00007 -0.00008 0.00012 -0.00003 -0.00061 -0.00026 -0.00066 -0.00031 0.00013 0.00014 -0.00006 -0.00005 -0.00007 -0.00007 0.00012 0.00012 -0.00013 -0.00005 -0.00014 -0.00005 0.00031 0.00020 0.00032 0.00021 -0.00025 -0.00012 -0.00014 -0.00001 0.00000 -0.00013 0.00015 0.00002 -0.00005 -0.00010 -0.00005 -0.00011 0.00065 0.00010 0.00066 0.00011 0.00024 -0.00004 -0.00010 -0.00039 -0.00009 0.00003 -0.00009 0.00003 -0.00140 0.00015 -0.00113 0.00043 0.00008 0.00011 0.00014 0.00016 -0.00002 -0.00004 -0.00013 -0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="192">0.00009 0.00006 -0.00004 0.00006 -0.00003 0.00002 -0.00001 0.00006 0.00003 -0.00004 0.00001 0.00005 -0.00003 0.00005 -0.00005 -0.00004 0.00002 0.00000 0.00000 0.00002 0.00004 0.00000 0.00004 -0.00007 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00007 0.00002 0.00000 0.00001 0.00006 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00015 0.00012 -0.00009 -0.00012 0.00009 0.00003 -0.00002 -0.00002 0.00004 0.00009 -0.00014 0.00005 0.00009 -0.00014 0.00004 -0.00002 -0.00002 0.00003 0.00003 0.00000 -0.00003 0.00003 0.00002 -0.00004 -0.00003 0.00005 -0.00002 0.00000 0.00006 -0.00007 0.00001 -0.00001 0.00000 0.00000 0.00009 -0.00009 0.00003 -0.00003 0.00000 0.00001 0.00002 -0.00003 -0.00007 0.00003 0.00004 -0.00003 0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00004 -0.00003 -0.00001 -0.00004 -0.00001 0.00001 0.00011 -0.00006 -0.00002 -0.00003 -0.00010 0.00002 0.00019 -0.00005 -0.00004 -0.00069 -0.00066 -0.00010 -0.00021 -0.00019 0.00035 0.00049 -0.00159 -0.00173 -0.00165 0.00040 -0.00003 0.00009 0.00019 -0.00052 -0.00043 0.00048 -0.00134 0.00111 -0.00070 0.00000 -0.00007 -0.00005 -0.00013 0.00005 -0.00005 0.00010 0.00001 -0.00044 -0.00022 -0.00050 -0.00027 -0.00002 -0.00005 -0.00012 -0.00014 0.00005 0.00000 0.00015 0.00009 -0.00007 0.00000 -0.00009 -0.00002 0.00024 0.00011 0.00027 0.00014 -0.00022 -0.00013 -0.00009 0.00000 0.00000 -0.00009 0.00009 0.00000 0.00001 -0.00006 0.00003 -0.00004 0.00044 -0.00003 0.00041 -0.00005 0.00015 -0.00002 -0.00007 -0.00024 -0.00007 0.00000 -0.00001 0.00006 -0.00135 0.00046 -0.00119 0.00062 0.00007 0.00009 0.00015 0.00016 -0.00004 -0.00006 -0.00011 -0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="192">2.67511 2.80221 2.66167 2.80468 2.40538 2.64031 1.87952 2.40495 2.65393 2.66078 1.96001 2.69265 2.69331 2.76979 2.73155 2.69432 2.65322 2.70338 2.06866 2.66833 2.65984 2.07106 2.68924 2.78187 2.06797 2.58624 2.07900 2.65649 2.06197 2.80764 2.07450 2.65165 2.06566 2.68073 2.07088 2.06801 2.08853 2.09053 2.07950 2.08632 2.08999 2.07919 1.99466 2.01696 1.89182 2.24534 1.98139 2.05645 2.06084 2.15040 2.07180 2.07550 2.13628 2.07140 2.06424 2.12315 2.09536 2.11421 2.11989 2.04891 2.13955 2.06229 2.08011 2.11314 2.08031 2.08963 2.08773 2.10950 2.08595 2.10126 2.06161 2.12021 2.22927 2.03557 2.01835 2.09792 2.06413 2.12113 2.10047 2.12515 2.05757 2.11215 2.06196 2.10907 2.16148 2.15504 1.96666 2.11790 2.07419 2.09110 2.07927 2.10014 2.10377 2.08637 1.99147 2.20535 1.93861 1.91971 1.83990 1.91625 1.92953 1.91869 1.94004 1.91465 1.83671 1.91801 1.93395 1.91907 2.01605 -1.15726 1.01647 -1.10863 3.10692 -1.06092 2.13445 0.97603 -1.14881 3.07063 0.00032 -3.14157 3.14070 0.00073 0.00173 -3.13824 0.00892 -3.13129 -3.13540 0.00759 0.01352 -3.10752 3.13662 0.01558 -0.03256 3.12467 3.12667 0.00071 0.04197 -3.09760 -3.11822 0.02539 -3.14015 0.00023 -0.00011 3.14026 3.13948 -0.00191 -0.00050 3.14129 3.14133 -0.02001 0.03093 -3.13040 0.02983 3.11712 3.13915 -0.05674 3.12778 -0.02881 0.03808 -3.11851 0.00669 -3.11939 3.13257 0.00649 0.00055 -3.14140 -3.13984 0.00139 3.13846 -0.00345 -0.00435 3.13693 -3.13243 0.00923 0.00715 -3.13437 0.00070 -3.14102 -3.14110 0.00036 0.00071 3.14092 -3.14095 -0.00074 -0.00037 3.14123 -3.14159 0.00000 -0.00026 3.14133 3.14146 -0.00014</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">0.000057 0.000017 0.004847 0.001148</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">-1.881778e-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="42">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 15 15 16 16 17 17 18 18 20 20 21 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">9 23 11 24 19 22 41 22 8 19 29 10 12 15 13 16 10 11 25 14 14 26 18 22 27 17 28 20 30 19 31 21 32 21 33 34 35 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4156 1.4828 1.4085 1.4841 1.2729 1.3972 0.9946 1.2726 1.4044 1.408 1.0372 1.4249 1.4253 1.4657 1.4455 1.4258 1.404 1.4306 1.0947 1.412 1.4075 1.096 1.4231 1.4721 1.0943 1.3686 1.1002 1.4057 1.0911 1.4857 1.0978 1.4032 1.0931 1.4186 1.0959 1.0943 1.1052 1.1063 1.1004 1.104 1.106 1.1002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">9 11 22 8 8 19 10 10 12 6 6 13 1 1 10 7 7 9 2 2 9 7 7 14 8 8 18 11 11 12 7 7 17 8 8 20 15 15 19 13 13 21 3 3 6 16 16 21 18 18 20 4 4 5 1 1 1 35 35 36 2 2 2 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">23 24 41 19 29 29 12 15 15 13 16 16 10 11 11 9 25 25 9 14 14 14 26 26 18 22 22 12 27 27 17 28 28 20 30 30 19 31 31 21 32 32 6 17 17 21 33 33 20 34 34 5 13 13 35 36 37 36 37 37 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">114.2944 115.5563 108.3985 128.6555 113.5201 117.8241 118.0787 123.21 118.7031 118.9123 122.4082 118.6795 118.2668 121.6553 120.0529 121.136 121.4618 117.3922 122.5856 118.1607 119.1835 121.0726 119.192 119.7293 119.6199 120.8629 119.5171 120.3932 118.1181 121.4829 127.7271 116.63 115.6428 120.202 118.2609 121.5371 120.3462 121.7638 117.89 121.0169 118.1405 120.8427 123.8476 123.4729 112.6792 121.3485 118.8395 119.812 119.1332 120.3284 120.5383 119.5383 114.1041 126.3575 111.0763 109.9916 105.4177 109.7869 110.5573 109.9339 111.1579 109.707 105.2346 109.8832 110.81 109.9567</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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="83">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">23 23 9 9 9 24 24 11 11 11 41 41 19 19 29 29 8 8 29 29 12 12 15 15 10 10 15 15 10 10 12 12 6 6 16 16 6 6 13 13 1 1 11 11 1 1 10 10 2 2 9 9 7 7 26 26 8 8 22 22 8 8 18 18 7 7 28 28 8 8 30 30 15 15 31 31 13 13 32 32 16 16 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 1 1 1 1 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">9 9 23 23 23 11 11 24 24 24 22 22 8 8 8 8 19 19 19 19 10 10 10 10 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 18 18 18 18 22 22 22 22 17 17 17 17 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">10 11 35 36 37 9 14 38 39 40 5 13 13 16 13 16 3 17 3 17 9 25 9 25 14 26 14 26 17 28 17 28 18 22 18 22 20 30 20 30 7 25 7 25 2 14 2 14 12 27 12 27 11 27 11 27 21 32 21 32 4 5 4 5 19 31 19 31 21 33 21 33 3 6 3 6 20 34 20 34 18 34 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">115.5511 -66.268 58.2454 -63.508 178.0239 -60.8063 122.2667 56.0133 -65.7227 176.0285 -0.0048 -179.9969 179.9439 0.0311 0.1293 -179.7836 0.4834 -179.3329 -179.7088 0.4749 0.7746 -178.0438 179.7183 0.8999 -1.8681 179.0328 179.1395 0.0404 2.4301 -177.467 -178.6324 1.4705 -179.9157 0.0158 0.0004 179.932 179.8757 -0.1095 -0.0373 179.9775 179.9886 -1.1466 1.7775 -179.3577 1.6952 178.592 179.8443 -3.2589 179.2214 -1.6431 2.187 -178.6774 0.3833 -178.7227 179.4776 0.3716 0.031 -179.9853 -179.9015 0.0822 179.7956 -0.1959 -0.2727 179.7358 -179.4838 0.5297 0.4142 -179.5724 0.0443 -179.9672 -179.971 0.0175 0.1181 179.9352 -179.8949 -0.0777 -0.025 179.9741 -180.0083 -0.0092 -0.0128 179.9881 179.9988</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.4921"
                                 y3="-1.9926"
                                 z3="-0.5236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.4826"
                                 y3="-0.2125"
                                 z3="0.2473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.5146"
                                 y3="2.4304"
                                 z3="-0.1194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.7717"
                                 y3="-3.0348"
                                 z3="-0.4476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.8960"
                                 y3="-2.4165"
                                 z3="0.6776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="2.2728" y3="0.2120" z3="0.0124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.5259"
                                 y3="1.0325"
                                 z3="0.0652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.6817"
                                 y3="0.3555"
                                 z3="-0.0209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.1830"
                                 y3="-0.7053"
                                 z3="-0.2026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.8549"
                                 y3="-0.2831"
                                 z3="-0.2619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.1821"
                                 y3="0.1882"
                                 z3="0.1840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.5252"
                                 y3="1.9258"
                                 z3="0.4516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.5002"
                                 y3="-0.7606"
                                 z3="0.0389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.8532"
                                 y3="1.5037"
                                 z3="0.5109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.1414"
                                 y3="1.4733"
                                 z3="0.0024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.2105"
                                 y3="1.6333"
                                 z3="-0.1126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.0617"
                                 y3="0.6594"
                                 z3="0.0233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.8849"
                                 y3="-0.5949"
                                 z3="0.0059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.3218"
                                 y3="1.2230"
                                 z3="-0.0367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.5951"
                                 y3="1.7988"
                                 z3="-0.1455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.4323"
                                 y3="0.6848"
                                 z3="-0.0862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.9614"
                                 y3="-2.1115"
                                 z3="0.1362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.4754"
                                 y3="-2.9468"
                                 z3="0.5363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.2655"
                                 y3="-0.0620"
                                 z3="-0.9352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.1088"
                                 y3="-1.0026"
                                 z3="-0.5879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.2880"
                                 y3="2.9546"
                                 z3="0.7116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.6264"
                                 y3="2.2045"
                                 z3="0.8141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.9975"
                                 y3="2.5501"
                                 z3="-0.0551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.9352"
                                 y3="-0.7446"
                                 z3="0.0775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.6401"
                                 y3="2.5477"
                                 z3="-0.1628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.1531"
                                 y3="-0.4179"
                                 z3="0.1075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.5652"
                                 y3="-1.4405"
                                 z3="0.0642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.0231"
                                 y3="2.7946"
                                 z3="-0.2164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.5104"
                                 y3="0.8144"
                                 z3="-0.1086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.2024"
                                 y3="-2.6774"
                                 z3="1.3089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.4735"
                                 y3="-3.0189"
                                 z3="0.9713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.7486"
                                 y3="-3.9218"
                                 z3="0.1238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.8402"
                                 y3="-0.6477"
                                 z3="-1.7563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.3307"
                                 y3="0.9928"
                                 z3="-1.2201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.2736"
                                 y3="-0.4314"
                                 z3="-0.7280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.4022"
                                 y3="-3.9409"
                                 z3="-0.3783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a41" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 17 N 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.1962999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11,19,21H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,21,20,18,16,12,15,14,17,10,7,13,8,11,9,19,22,6,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:41OOO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s1;s7s9;s2s9;s7;s8;s11s12;s7;s8;s15;s13;s3s6s17;s16;s18s20;s4s5s13;s1;s2;s10;s12;s14;s15;s6;s16;s17;s18;s20;s21;s23;s23;s23;s24;s24;s24;s4;/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">0.5479124 0.0809078 0.0714506</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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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
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                  </module>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5813</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.8396 -125.1978 -145.1990</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.9328 2.6469 0.4793</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.5725 1.2143 -18.7869 -8.9328 2.6469 0.4793</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">55.7686 -58.2077 0.7674 22.1669 19.3828 -36.0240 -4.4010 2.1940 5.2326 9.2517</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13871.5867 -1919.8718 -278.9923 -95.3852 434.8239 -207.7513 35.9091 -0.4117 2.2732 -2586.7336 -2825.4396 -445.5534 -60.5065 -88.7339 -14.7677</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>
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                                 id="a1"
                                 x3="-4.598061"
                                 y3="-2.054092"
                                 z3="-0.193976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.631531"
                                 y3="0.041919"
                                 z3="0.070898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.615307"
                                 y3="2.448471"
                                 z3="0.347556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.058425"
                                 y3="-3.031112"
                                 z3="-0.700975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.864507"
                                 y3="-2.333639"
                                 z3="-0.542469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.414322"
                                 y3="0.258727"
                                 z3="-0.059836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.477471"
                                 y3="1.004322"
                                 z3="0.17293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.806266"
                                 y3="0.444085"
                                 z3="-0.038907">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.253766"
                                 y3="-0.692036"
                                 z3="-0.020577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.892762"
                                 y3="-0.347943"
                                 z3="0.002233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.252192"
                                 y3="0.326431"
                                 z3="0.090785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.484294"
                                 y3="1.999636"
                                 z3="0.337281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.666564"
                                 y3="-0.696504"
                                 z3="-0.258933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.850722"
                                 y3="1.665029"
                                 z3="0.292642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.070535"
                                 y3="1.413475"
                                 z3="0.209608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.404191"
                                 y3="1.717412"
                                 z3="0.193503">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.035662"
                                 y3="0.62404"
                                 z3="0.047914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.079256"
                                 y3="-0.526152"
                                 z3="-0.239139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.396934"
                                 y3="1.213764"
                                 z3="0.128366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.803637"
                                 y3="1.849618"
                                 z3="0.20709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.652466"
                                 y3="0.733661"
                                 z3="-0.008371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.100579"
                                 y3="-2.033588"
                                 z3="-0.501978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.29187"
                                 y3="-2.660643"
                                 z3="0.96771">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.134223"
                                 y3="-0.60412"
                                 z3="-1.167086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.166077"
                                 y3="-1.160614"
                                 z3="-0.096967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.184911"
                                 y3="3.043373"
                                 z3="0.48596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.629369"
                                 y3="2.42679"
                                 z3="0.397413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.871807"
                                 y3="2.480452"
                                 z3="0.389631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.130091"
                                 y3="-0.72288"
                                 z3="-0.237093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.748398"
                                 y3="2.573765"
                                 z3="0.358397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.046547"
                                 y3="-0.453744"
                                 z3="-0.143698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.70692"
                                 y3="-1.404883"
                                 z3="-0.408604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="6.239421"
                                 y3="2.838627"
                                 z3="0.38839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.74034"
                                 y3="0.851747"
                                 z3="0.004857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.221076"
                                 y3="-2.1120"
                                 z3="1.206523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a36"
                                 x3="-4.622351"
                                 y3="-2.664439"
                                 z3="1.848361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.520011"
                                 y3="-3.693831"
                                 z3="0.66542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.584023"
                                 y3="-1.537003"
                                 z3="-1.381405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.035988"
                                 y3="0.094635"
                                 z3="-2.018722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.196955"
                                 y3="-0.812832"
                                 z3="-0.973239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.586657"
                                 y3="-3.892825"
                                 z3="-0.856292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a41" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 17 N 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.1962999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11,19,21H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,21,20,18,16,12,15,14,17,10,7,13,8,11,9,19,22,6,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:41OOO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s1;s7s9;s2s9;s7;s8;s11s12;s7;s8;s15;s13;s3s6s17;s16;s18s20;s4s5s13;s1;s2;s10;s12;s14;s15;s6;s16;s17;s18;s20;s21;s23;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 2.932307 0.000000 7.692352 8.595253 0.000000 9.719019 12.111746 6.555938 0.000000 7.475929 9.807866 5.022074 2.307568 0.000000 7.385163 9.049395 2.366300 4.269119 2.675063 0.000000 3.739708 4.265307 4.343604 8.592914 6.339598 4.953759 0.000000 8.769130 10.446119 2.994532 3.752763 2.975943 1.404388 6.312218 0.000000 1.415558 2.490146 6.666657 9.625545 7.323731 6.735642 2.463797 8.139730 0.000000 2.420225 3.759668 5.316188 8.421120 6.114395 5.342006 1.424859 6.745811 1.404013 0.000000 2.485129 1.408517 7.192463 10.872387 8.564916 7.668292 2.857509 9.060150 1.430570 2.455510 0.000000 4.237385 3.716009 5.119324 9.968172 7.736827 6.162964 1.425255 7.464148 2.822277 2.444033 2.446598 0.000000 9.363788 11.327003 4.423672 2.408184 2.451124 2.454526 7.356395 1.445499 8.923514 7.571862 9.977495 8.605877 0.000000 3.759322 2.419699 6.513549 11.010550 8.729921 7.408292 2.466411 8.748947 2.451575 2.823119 1.412009 1.407509 9.821395 0.000000 4.962897 5.729319 2.881664 7.625462 5.485530 3.681069 1.465682 4.978419 3.823496 2.542855 4.322273 2.487191 6.130729 3.789458 0.000000 9.768056 11.162861 2.887223 4.876125 4.395827 2.480226 6.918540 1.425794 8.989520 7.586026 9.756593 7.894841 2.469925 9.255592 5.483179 0.000000 5.357452 6.692598 2.431792 6.256926 4.135067 2.408959 2.544815 3.775894 4.487308 3.085855 5.296396 3.790262 4.825271 5.002030 1.368585 4.505630 0.000000 10.786183 12.727252 5.396243 2.744124 3.700491 3.752323 8.702283 2.479503 10.336664 8.977033 11.368265 9.908246 1.423064 11.160129 7.421794 2.833125 6.158763 0.000000 6.835404 8.113740 1.272884 5.666860 3.897160 1.408046 3.880318 2.534811 5.965288 4.566873 6.708177 4.948497 3.806521 6.266086 2.476870 3.049836 1.485701 5.008643 0.000000 11.117335 12.566612 4.233257 5.020105 5.167201 3.753618 8.324209 2.454695 10.376087 8.972101 11.160868 9.290054 2.827163 10.656301 6.887994 1.405743 5.898891 2.432975 4.453037 0.000000 11.592255 13.302232 5.332938 4.146587 4.903287 4.264983 9.135747 2.861056 10.999029 9.606318 11.912033 10.221353 2.460074 11.544756 7.755926 2.462368 6.617951 1.403194 5.279187 1.418553 0.000000 8.704115 10.945963 5.194915 1.397184 1.272613 2.879871 7.277028 2.537700 8.475056 7.211272 9.664128 8.631428 1.472142 9.717869 6.255319 3.826993 4.887629 2.501322 4.272274 4.299125 3.796504 0.000000 1.482831 3.146872 8.613752 10.490489 8.301449 8.304454 4.688761 9.665851 2.435115 3.469358 3.113388 5.038152 10.224132 4.400201 5.915474 10.666787 6.325959 11.632499 7.775321 12.001303 12.455568 9.527396 0.000000 3.079201 1.484138 9.389713 12.440587 10.166414 9.651176 5.105689 11.048340 3.101491 4.407145 2.447489 4.729127 11.836040 3.534716 6.537147 11.848025 7.375083 13.246252 8.818363 13.239993 13.899822 11.344889 3.490115 0.000000 2.592732 4.627585 5.246138 7.487124 5.184712 4.795410 2.203806 6.184441 2.140991 1.094690 3.430839 3.451587 6.850300 3.917062 2.814274 7.178846 2.837893 8.270930 4.287598 8.524687 9.020135 6.340118 3.626872 5.112466 0.000000 5.333242 4.589140 4.838920 10.308286 8.158761 6.277225 2.180869 7.477187 3.918203 3.438076 3.436799 1.095957 8.728528 2.170745 2.683938 7.709615 4.051808 9.954500 4.946579 9.071759 10.116971 8.934759 6.099767 5.624396 4.364784 0.000000 4.635909 2.607404 7.244880 12.050896 9.782177 8.343293 3.465295 9.651564 3.434251 3.917184 2.155874 2.188018 10.779239 1.094325 4.673869 10.060672 5.955219 12.092021 7.135317 11.449147 12.404629 10.741311 5.130412 3.728090 5.010816 2.522576 0.000000 5.898106 6.262783 2.487676 8.169113 6.164765 3.992083 2.191820 5.120039 4.655168 3.497735 4.890489 2.656879 6.417728 4.062768 1.100154 5.334497 2.094406 7.599493 2.611502 6.707670 7.734622 6.774669 6.804556 7.152328 3.894775 2.382563 4.757870 0.000000 6.858719 8.800330 3.265622 3.757427 1.796431 1.037188 4.937710 2.051986 6.387602 5.042510 7.463690 6.266045 2.536703 7.396924 3.873960 3.363326 2.506403 3.954062 2.102777 4.506660 4.756648 2.381373 7.764791 9.311633 4.320684 6.554137 8.398348 4.434582 0.000000 9.559579 10.688117 2.136796 5.852613 5.067093 2.704456 6.423317 2.167195 8.651225 7.264175 9.280773 7.255474 3.452359 8.647253 4.958883 1.091144 4.205025 3.924211 2.726151 2.184328 3.457471 4.700210 10.464068 11.439296 7.009562 6.950365 9.379000 4.621253 3.720402 0.000000 4.824927 6.607099 3.380228 5.745792 3.488160 2.563303 2.852298 3.957429 4.215759 2.851916 5.269003 4.250708 4.720765 5.268747 2.158677 4.963536 1.097767 6.126974 2.222215 6.297078 6.804779 4.452294 5.798193 7.162756 2.234783 4.740846 6.305409 3.094350 2.195202 4.880525 0.000000 11.325640 13.425253 6.429980 2.334017 3.955331 4.616886 9.512912 3.459646 10.990693 9.666426 12.094097 10.770697 2.165007 11.978948 8.295428 3.926044 6.987890 1.093091 5.944880 3.433188 2.176356 2.682723 12.142574 13.885018 8.881827 10.882809 12.942774 8.553953 4.630540 5.017049 6.825258 0.000000 11.904993 13.175120 4.640724 6.085664 6.245708 4.635534 8.910405 3.440444 11.078799 9.679881 11.766769 9.759976 3.923017 11.152478 7.449729 2.159438 6.595979 3.426541 5.114438 1.095863 2.181491 5.394986 12.788598 13.896991 9.321046 9.427060 11.875936 7.120243 5.473769 2.505244 7.115913 4.342941 0.000000 12.677522 14.394821 6.339006 4.771526 5.849786 5.359321 10.220332 3.955381 12.093075 10.700566 13.003431 11.288071 3.451777 12.620582 8.831136 3.451789 7.708162 2.171943 6.354928 2.188027 1.094344 4.672248 13.531535 14.991518 10.109256 11.153285 13.467886 8.773244 5.832056 4.361872 7.896960 2.516205 2.519433 0.000000 2.144512 2.469309 9.107394 11.476518 9.255048 9.044010 4.979393 10.422680 2.718894 3.954730 2.851238 5.015089 11.076637 4.120559 6.320672 11.339617 6.926403 12.486113 8.381957 12.699883 13.240160 10.462394 1.105199 2.956613 4.364314 6.026225 4.648161 7.097366 8.588113 11.048354 6.534349 13.047671 13.432872 14.323021 0.000000 2.131726 3.810584 8.203819 10.017534 7.866291 7.854991 4.568083 9.179667 2.742108 3.430134 3.525773 5.033104 9.726119 4.606160 5.650690 10.169446 5.979363 11.111000 7.364145 11.479186 11.921243 9.056024 1.106262 4.432531 3.475496 6.041647 5.388873 6.531797 7.329000 9.986401 5.458338 11.620359 12.263496 12.984537 1.809162 0.000000 2.068162 3.942684 9.420280 10.686886 8.579584 8.893950 5.618917 10.227310 3.329375 4.305487 4.069943 6.055360 10.658550 5.413344 6.788975 11.313445 7.063343 12.058002 8.498061 12.616057 12.970192 9.832343 1.100411 3.938282 4.271685 7.132658 6.127462 7.733280 8.256218 11.192874 6.411836 12.485617 13.454887 14.033372 1.812863 1.806873 0.000000 2.370952 2.145795 9.279134 11.757634 9.519095 9.270458 5.073269 10.662322 2.827706 4.117491 2.722775 5.006998 11.337640 4.007465 6.452535 11.567731 7.108677 12.754812 8.575652 12.940118 13.499844 10.732227 2.906986 1.104049 4.616243 6.001739 4.448282 7.204576 8.826553 11.255410 6.741214 13.327151 13.664517 14.588188 2.675766 3.943432 3.158087 0.000000 3.726957 2.129055 9.272794 12.561113 10.300273 9.652590 5.139157 11.027068 3.514569 4.631032 2.772305 4.668438 11.860542 3.547383 6.503186 11.764566 7.386439 13.249978 8.773631 13.148770 13.850041 11.439098 4.421796 1.105980 5.383755 5.458872 3.640773 7.034870 9.373342 11.318116 7.257321 13.917921 13.768084 14.933450 3.991932 5.328457 4.884186 1.809057 0.000000 3.885874 2.066729 10.424062 13.442470 11.173825 10.704286 6.109684 12.104963 4.058436 5.413145 3.331921 5.642395 12.883861 4.351956 7.559196 12.905514 8.419224 14.297947 9.867286 14.300293 14.960879 12.366959 3.952367 1.100244 6.104121 6.490005 4.355035 8.146221 10.353641 12.487344 8.200380 14.926313 14.953131 16.053811 3.216100 4.916062 4.260444 1.814545 1.806758 0.000000 9.390348 11.924330 7.105647 0.994605 2.344216 4.752764 8.656977 4.481732 9.439096 8.321356 10.747187 10.064093 3.252644 11.012444 7.829226 5.710527 6.475432 3.734062 6.100913 5.965524 5.137209 1.954117 10.120798 12.177487 7.324000 10.502845 12.077935 8.483267 4.057915 6.632868 5.813919 3.299363 7.042252 5.761793 11.146014 9.676255 10.222521 11.428462 12.342485 13.149934 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5449980 0.0762627 0.0678242</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= 258 258 258 258 258 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 15931 NPrTT= 82365 LenC2= 11942 LenP2D= 37054.</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= 274 RedAO= T EigKep= 4.59D-04 NBF= 274</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274</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= 257 257 257 257 257 MxSgAt= 41 MxSgA2= 41.</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">-1125.10515954777</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.03327904237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.071880505406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.37291242743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.339633385066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.43432105106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061408623625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.52865094258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094329891518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.53221467399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003563731409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.53273270606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000518032071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.53284643948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113733420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.53286344417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017004690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.53292241924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058975072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.53292193638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000482861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.53292282746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000891079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.53292286973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.53292291939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.53292292165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.53292292177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.53292292177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-1125.53292292</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.121973915046e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.351196277476e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.243088473712e+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=720367098.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      247148 IEndB=      247148 NGot=   939524096 MDV=   229555299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   229555299 LenY=   229479782</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=  37675 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.48113400e-02 -9.93109535e-01 -2.11783127e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011392113 -0.018365912 -0.033689121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021813789 -0.016768624 0.027296983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017496531 0.059754103 -0.003765233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022064374 -0.011129177 -0.011862186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042482833 -0.014762944 0.014088582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017699890 -0.002509413 -0.003766684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021004302 0.001271124 -0.003122981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050802560 0.015288383 0.004131923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018605515 0.005422027 0.005315414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006119314 -0.011546678 -0.000905353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000797509 0.015397392 -0.000236010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009748164 0.011828767 0.002854605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016046366 -0.021146046 -0.001610039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001020235 0.011805532 0.002529891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005104962 0.003764659 0.001040707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023768265 0.029011948 -0.002519376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013587660 0.002918405 -0.001183239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019001297 0.003011504 -0.001758893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033354686 -0.050589619 0.002481215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002495324 0.003194010 -0.000652834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015613405 -0.002402517 0.000702494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014854635 0.015554363 -0.004267725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002263077 -0.011142677 0.011840495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009749569 -0.000845223 -0.013916276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003962854 -0.002478320 -0.002039619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003977264 0.004810688 0.000968927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006328537 0.000991997 0.001451394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006869114 0.006693484 0.001297323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003311198 -0.006574984 0.005822328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014389753 -0.001381326 0.000175846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003154240 -0.008772239 0.001253251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001722388 -0.006533362 -0.000838341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001343190 0.005958201 -0.000421486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006286788 -0.000164577 0.000255194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004587976 0.001456762 0.007667233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007975804 -0.000973944 0.006087343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001386307 -0.003426044 -0.004462123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002920608 -0.003315898 -0.007814918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000568019 0.008818327 -0.004804221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003937200 -0.002145419 0.003558146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005174247 -0.009976731 0.002817367</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.059754103</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013904540</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.57117770304</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.57119568383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017980792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.57119541277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000271062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.57119578619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000373429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.57119580857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.57119581623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.57119581681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.57119581685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.57119581689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</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">-1125.57119582</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.120230622507e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.286353972552e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.211782337468e+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=720367098.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      247148 IEndB=      247148 NGot=   939524096 MDV=   229555299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   229555299 LenY=   229479782</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=  37675 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="274">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274</array>
                     <array dataType="xsd:string" dictRef="x:label" size="274">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="274">-18.821156 -18.791912 -18.788514 -18.779289 -18.735638 -14.036562 -10.051356 -10.006486 -9.972961 -9.972696 -9.970477 -9.947164 -9.947053 -9.937723 -9.928023 -9.921934 -9.921032 -9.920902 -9.917301 -9.916817 -9.916242 -9.913719 -9.912956 -9.907536 -1.028834 -0.973211 -0.952854 -0.949128 -0.943916 -0.864453 -0.790887 -0.785395 -0.732839 -0.711876 -0.696206 -0.693216 -0.674942 -0.640622 -0.628621 -0.616595 -0.594382 -0.574160 -0.562064 -0.545043 -0.526260 -0.507780 -0.488098 -0.478563 -0.470643 -0.464457 -0.447355 -0.437764 -0.436753 -0.420972 -0.418025 -0.413186 -0.408118 -0.407282 -0.399758 -0.394662 -0.388016 -0.386981 -0.384616 -0.382009 -0.363621 -0.357326 -0.351771 -0.343356 -0.335110 -0.334484 -0.332775 -0.325410 -0.318792 -0.308051 -0.302906 -0.288854 -0.279313 -0.269476 -0.250912 -0.248473 -0.242585 -0.233223 -0.217607 -0.207686 -0.205552 -0.197535 -0.105665 -0.088528 -0.047162 -0.042726 -0.012581 -0.003989 0.024972 0.031107 0.042026 0.048717 0.081036 0.086158 0.096673 0.097532 0.108600 0.109738 0.121300 0.124381 0.127371 0.130608 0.134164 0.141069 0.150052 0.153475 0.157904 0.160146 0.166249 0.170892 0.174109 0.175715 0.182899 0.190062 0.198549 0.204328 0.212310 0.212842 0.222744 0.225981 0.236368 0.243203 0.243917 0.253336 0.260127 0.262010 0.265007 0.266625 0.276592 0.277524 0.281760 0.287973 0.290891 0.295840 0.299616 0.307306 0.313339 0.318523 0.328804 0.331361 0.338112 0.339857 0.349717 0.353954 0.357200 0.363930 0.366763 0.370577 0.375449 0.381781 0.387983 0.388506 0.392365 0.399086 0.401378 0.402364 0.406342 0.420344 0.427172 0.431416 0.432337 0.435410 0.443035 0.446596 0.462618 0.466095 0.484554 0.492175 0.504233 0.504743 0.509427 0.524842 0.528271 0.539048 0.552087 0.577049 0.584037 0.587954 0.597474 0.605207 0.612618 0.615073 0.620649 0.624900 0.641711 0.659479 0.683591 0.687686 0.704428 0.722573 0.734191 0.756820 0.764690 0.770407 0.787819 0.789554 0.806499 0.818045 0.827573 0.830144 0.846305 0.874558 0.883361 0.890413 0.906968 0.915483 0.922059 0.933839 0.941096 0.953685 0.959737 0.970859 0.980892 0.990472 1.012924 1.021563 1.027429 1.042322 1.052085 1.064418 1.079274 1.095375 1.115946 1.120311 1.124243 1.132954 1.162127 1.169312 1.171677 1.180393 1.192411 1.209203 1.232531 1.274882 1.297218 1.336094 1.359170 1.420069 1.430587 1.440659 1.498717 1.616389 1.712948 1.713746 1.725045 1.755361 22.247978 22.304693 22.447366 22.482452 22.504587 22.513240 22.529778 22.566868 22.568632 22.581306 22.605818 22.654763 22.663679 22.680629 22.712863 22.746550 22.765764 22.783640 31.522873 41.454121 41.534236 41.540527 41.555901 41.566849</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="274">29.116098 29.117418 29.117550 29.117212 29.117394 22.043526 15.956790 15.957482 15.956234 15.955877 15.955338 15.958479 15.958554 15.953380 15.954623 15.954417 15.955580 15.953880 15.954449 15.953010 15.954092 15.955511 15.953483 15.953867 2.492451 2.437376 2.620113 2.516450 2.736035 2.117555 1.555412 1.590647 1.628514 1.657538 1.681504 1.674433 1.704256 1.651303 1.641833 1.771921 1.674896 1.538206 1.547603 1.704809 1.624649 1.552644 1.475534 1.468637 1.415004 1.605664 1.614341 1.643508 1.846981 1.416369 1.260142 1.434904 1.526960 1.232060 1.630952 1.285315 1.450163 1.308948 1.253215 1.363675 1.719235 1.616527 1.923287 1.273517 1.611610 1.263499 1.581424 1.509660 1.489530 1.662271 1.671526 2.157037 1.715373 1.871013 2.471950 1.664801 1.284353 1.833399 1.963839 1.696159 2.398382 1.560156 1.753748 1.719266 1.486731 1.590641 1.821837 1.855918 1.991651 1.593794 1.885931 1.953958 1.395904 1.450079 1.392559 1.421816 1.895288 1.686411 1.432152 1.402304 1.558689 1.385409 1.669094 1.412968 1.759573 1.208888 1.513989 1.664609 1.774574 1.708178 1.233536 1.738900 1.491817 1.490244 1.505662 1.682008 1.825611 1.673345 1.367399 1.384111 1.435269 1.506424 1.226848 1.538322 1.611711 1.356390 1.314128 1.420141 1.525865 1.563925 1.476246 1.592099 1.476899 1.659553 1.906707 1.618738 1.601176 2.100986 1.631627 2.001930 1.875391 1.733219 1.533659 1.857363 1.739694 2.080939 1.745462 1.773058 1.651969 1.718544 1.736821 1.901187 1.595800 2.076170 1.537604 2.104118 2.071678 2.250989 2.247918 1.930713 1.583805 1.808275 1.896531 2.164588 1.998063 2.529457 1.849605 1.929548 2.082160 1.930971 2.420982 1.806203 1.722665 2.545011 2.217398 2.523447 2.732037 2.626633 2.264879 2.195466 1.910596 3.226664 2.929680 2.018398 2.469019 2.558619 2.451555 2.528579 2.775458 2.311130 2.546286 2.636608 2.639947 2.402648 2.543226 2.401589 2.695791 2.944262 2.595352 2.709911 2.717504 2.888455 2.802199 2.910637 2.860438 2.902346 2.868885 2.876034 2.757528 2.748530 2.899716 2.823350 2.899565 2.809492 2.919438 2.881842 2.770553 2.896758 2.777724 2.709397 2.879912 2.779916 2.882073 2.878615 2.609494 2.630312 2.741168 2.650079 2.722225 3.101789 2.717317 2.935846 2.855169 2.749806 2.748066 2.896438 2.857277 3.565910 2.903234 2.992218 3.262628 4.779195 5.385252 5.235828 5.129577 5.346330 57.410311 57.409621 57.406437 57.403244 57.391827 57.404038 57.394344 57.404105 57.405824 57.407099 57.399048 57.392321 57.395929 57.397980 57.400726 57.396474 57.381843 57.382570 80.072212 105.852675 105.841208 105.842890 105.841002 105.843432</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.120230622507D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5270.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T03:32:18.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.274547 -0.268564 -0.233009 -0.403600 -0.273420 -0.495537 0.568841 0.363826 0.193559 -0.518768 0.189325 -0.427765 0.073452 -0.351797 -0.258594 -0.329301 -0.409203 -0.306760 0.192566 -0.249186 -0.247143 0.106682 -0.530805 -0.531775 0.256681 0.248012 0.253544 0.269944 0.353060 0.323009 0.217867 0.265732 0.240005 0.237988 0.236414 0.215041 0.233037 0.236353 0.215424 0.233036 0.386375</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">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  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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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">22  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  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="274">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="274">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="274">1.13234 0.85941 0.94074 0.91796 1.28619 1.02028 1.11794 0.41934 0.24839 0.36230 1.13233 0.85942 0.94100 0.91347 1.02743 1.29724 1.10159 0.25512 0.42490 0.34045 1.13250 0.85920 0.97132 0.86187 1.31348 1.03448 1.03234 0.44789 0.23037 0.38743 1.13235 0.85939 0.95251 0.89197 1.18343 1.00249 1.26357 0.41125 0.22928 0.50526 1.13250 0.85922 0.96656 0.87642 1.04745 1.27547 1.06221 0.22825 0.45894 0.41323 1.15914 0.83105 0.82306 0.77271 0.96413 1.03385 1.12223 0.11446 0.21111 0.46076 1.17435 0.81394 0.75601 0.42073 0.91322 0.91088 0.78473 -0.13520 -0.39553 0.20352 1.17441 0.81393 0.76594 0.34732 0.83021 0.94477 0.78459 -0.08776 -0.10378 0.17587 1.17442 0.81388 0.76396 0.34994 0.94188 0.76908 0.82903 -0.05581 -0.01224 0.21488 1.17434 0.81391 0.74744 0.59168 0.92003 0.93362 0.77192 0.17075 0.14629 0.23771 1.17443 0.81393 0.76812 0.34644 0.76689 0.93943 0.82677 0.00118 -0.03228 0.20653 1.17439 0.81402 0.75238 0.56631 0.91691 0.93367 0.75788 0.10588 0.14722 0.24530 1.17424 0.81394 0.74442 0.46920 0.92257 0.86771 0.84810 -0.08213 -0.04344 0.25035 1.17436 0.81402 0.74968 0.56447 0.93871 0.91060 0.77439 0.07621 0.10691 0.24132 1.17443 0.81390 0.76054 0.55457 0.91957 0.95691 0.71616 -0.02932 0.17253 0.21376 1.17434 0.81406 0.75344 0.54981 0.93635 0.92627 0.76602 0.03862 0.14476 0.23165 1.17434 0.81398 0.74672 0.58107 0.90267 0.92561 0.79526 0.05850 0.12422 0.26745 1.17440 0.81400 0.75642 0.56467 0.91610 0.94999 0.73789 0.06883 0.09785 0.21788 1.17454 0.81401 0.78952 0.23887 0.89812 0.84346 0.74439 0.10578 0.03970 0.16227 1.17445 0.81407 0.75962 0.54290 0.92544 0.93523 0.73126 -0.00850 0.10695 0.23251 1.17438 0.81417 0.75214 0.53117 0.94066 0.90372 0.77280 0.14615 -0.02787 0.23939 1.17463 0.81381 0.80440 0.23638 0.82540 0.87941 0.73469 0.09128 0.11101 0.17340 1.17438 0.81432 0.74664 0.69724 0.91341 0.91845 0.79383 0.17411 0.17709 0.12050 1.17437 0.81431 0.74711 0.69889 0.93628 0.92583 0.76415 0.18466 0.17891 0.10512 0.51198 0.23529 0.51456 0.24361 0.51091 0.23511 0.50891 0.22184 0.47025 0.15650 0.50278 0.17787 0.51506 0.26100 0.51200 0.21235 0.51504 0.25166 0.51499 0.25004 0.51015 0.23884 0.51248 0.26131 0.51382 0.25326 0.50908 0.23217 0.51249 0.26074 0.51381 0.25406 0.47095 0.14064</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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.304888 -0.292950 -0.270883 -0.431497 -0.320250 -0.492492 0.553355 0.354480 0.210982 -0.507706 0.188562 -0.413966 0.035037 -0.350678 -0.253067 -0.335318 -0.389830 -0.298031 0.189336 -0.213937 -0.246709 0.155592 -0.529950 -0.529651 0.252738 0.241828 0.253975 0.269254 0.373248 0.319356 0.223936 0.275655 0.233300 0.234970 0.251008 0.226208 0.232920 0.258754 0.226765 0.232136 0.388409</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">-4.74332829e-01 -1.13866571e+00 -1.42133082e-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">-1.2056 -2.8942 -0.3613</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1560</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.9187 -129.2578 -142.4878</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.6791 2.1970 -1.1388</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">21.3027 -4.0364 -17.2663 0.6791 2.1970 -1.1388</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">12.9363 -52.9026 8.3278 6.9983 -42.5742 -40.1133 -16.2293 -11.6859 8.3659 23.6627</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14813.1763 -1956.6943 -326.7367 418.7881 518.4005 -326.5447 -74.3907 125.5313 -119.9106 -2730.0775 -2919.8575 -429.4269 -25.3305 -60.3254 -51.3129</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">-1125.5711958</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.962E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.606E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">15.8380311,-3.0009278,-12.8371032,0.5048781,1.6334077,-0.8466355</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H17N1O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4743328 -1.1386657 -0.1421331</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="-4.59806096"
                        y3="-2.05409249"
                        z3="-0.19397631">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000019392 -0.000014026 -0.000059366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000018647 0.000037177 0.000028872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000015648 -0.000047122 -0.000049102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000018732 0.000018902 0.000024850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000060191 0.000004485 0.000024828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000029543 -0.000029909 -0.000019910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000033521 0.000022796 0.000008979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000084356 -0.000001814 0.000004401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000027791 -0.000002644 0.000014490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000008399 -0.000000574 0.000005026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000040078 -0.000019916 -0.000000092</array>
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               <parameter dictRef="g:keyword">
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                  <atom elementType="H"
                        id="a39"
                        x3="-7.03599"
                        y3="0.09464"
                        z3="-2.01872"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.19696"
                        y3="-0.81283"
                        z3="-0.97324"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.58666"
                        y3="-3.89283"
                        z3="-0.85629"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a41" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
               </bondArray>
               <formula concise="C 18 H 17 N 1 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.1962999999998</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/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11,19,21H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,21,20,18,16,12,15,14,17,10,7,13,8,11,9,19,22,6,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:41OOO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s1;s7s9;s2s9;s7;s8;s11s12;s7;s8;s15;s13;s3s6s17;s16;s18s20;s4s5s13;s1;s2;s10;s12;s14;s15;s6;s16;s17;s18;s20;s21;s23;s23;s23;s24;s24;s24;s4;/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-21643.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=000005527-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">000005527</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000116 0.000039 0.094578 0.026880</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.213058e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1828.7698401905</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">274</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">644</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">274</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">86</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">86</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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="-4.598061"
                                 y3="-2.054092"
                                 z3="-0.193976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.631531"
                                 y3="0.041919"
                                 z3="0.070898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.615307"
                                 y3="2.448471"
                                 z3="0.347556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.058425"
                                 y3="-3.031112"
                                 z3="-0.700975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.864507"
                                 y3="-2.333639"
                                 z3="-0.542469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.414322"
                                 y3="0.258727"
                                 z3="-0.059836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.477471"
                                 y3="1.004322"
                                 z3="0.17293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.806266"
                                 y3="0.444085"
                                 z3="-0.038907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.253766"
                                 y3="-0.692036"
                                 z3="-0.020577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.892762"
                                 y3="-0.347943"
                                 z3="0.002233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.252192"
                                 y3="0.326431"
                                 z3="0.090785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.484294"
                                 y3="1.999636"
                                 z3="0.337281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.666564"
                                 y3="-0.696504"
                                 z3="-0.258933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.850722"
                                 y3="1.665029"
                                 z3="0.292642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.070535"
                                 y3="1.413475"
                                 z3="0.209608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.404191"
                                 y3="1.717412"
                                 z3="0.193503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.035662"
                                 y3="0.62404"
                                 z3="0.047914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.079256"
                                 y3="-0.526152"
                                 z3="-0.239139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.396934"
                                 y3="1.213764"
                                 z3="0.128366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.803637"
                                 y3="1.849618"
                                 z3="0.20709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.652466"
                                 y3="0.733661"
                                 z3="-0.008371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.100579"
                                 y3="-2.033588"
                                 z3="-0.501978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.29187"
                                 y3="-2.660643"
                                 z3="0.96771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.134223"
                                 y3="-0.60412"
                                 z3="-1.167086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.166077"
                                 y3="-1.160614"
                                 z3="-0.096967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.184911"
                                 y3="3.043373"
                                 z3="0.48596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.629369"
                                 y3="2.42679"
                                 z3="0.397413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.871807"
                                 y3="2.480452"
                                 z3="0.389631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.130091"
                                 y3="-0.72288"
                                 z3="-0.237093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.748398"
                                 y3="2.573765"
                                 z3="0.358397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.046547"
                                 y3="-0.453744"
                                 z3="-0.143698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.70692"
                                 y3="-1.404883"
                                 z3="-0.408604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.239421"
                                 y3="2.838627"
                                 z3="0.38839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.74034"
                                 y3="0.851747"
                                 z3="0.004857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.221076"
                                 y3="-2.1120"
                                 z3="1.206523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.622351"
                                 y3="-2.664439"
                                 z3="1.848361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.520011"
                                 y3="-3.693831"
                                 z3="0.66542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.584023"
                                 y3="-1.537003"
                                 z3="-1.381405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.035988"
                                 y3="0.094635"
                                 z3="-2.018722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.196955"
                                 y3="-0.812832"
                                 z3="-0.973239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.586657"
                                 y3="-3.892825"
                                 z3="-0.856292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a41" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 17 N 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.1962999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11,19,21H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,21,20,18,16,12,15,14,17,10,7,13,8,11,9,19,22,6,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:41OOO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s1;s7s9;s2s9;s7;s8;s11s12;s7;s8;s15;s13;s3s6s17;s16;s18s20;s4s5s13;s1;s2;s10;s12;s14;s15;s6;s16;s17;s18;s20;s21;s23;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 2.932306 0.000000 7.692352 8.595253 0.000000 9.719019 12.111745 6.555937 0.000000 7.475929 9.807866 5.022073 2.307568 0.000000 7.385164 9.049395 2.366299 4.269119 2.675063 0.000000 3.739708 4.265307 4.343604 8.592914 6.339598 4.953759 0.000000 8.769130 10.446119 2.994531 3.752763 2.975943 1.404387 6.312218 0.000000 1.415557 2.490145 6.666658 9.625545 7.323731 6.735643 2.463798 8.139731 0.000000 2.420225 3.759668 5.316189 8.421121 6.114396 5.342007 1.424860 6.745812 1.404013 0.000000 2.485129 1.408516 7.192463 10.872387 8.564916 7.668292 2.857510 9.060150 1.430570 2.455510 0.000000 4.237384 3.716008 5.119325 9.968172 7.736828 6.162965 1.425256 7.464149 2.822277 2.444032 2.446597 0.000000 9.363789 11.327003 4.423671 2.408184 2.451125 2.454526 7.356395 1.445499 8.923515 7.571863 9.977496 8.605878 0.000000 3.759321 2.419698 6.513550 11.010550 8.729921 7.408292 2.466411 8.748947 2.451575 2.823119 1.412009 1.407508 9.821395 0.000000 4.962896 5.729318 2.881665 7.625462 5.485530 3.681069 1.465681 4.978420 3.823496 2.542854 4.322272 2.487191 6.130730 3.789457 0.000000 9.768056 11.162861 2.887222 4.876125 4.395827 2.480226 6.918540 1.425795 8.989521 7.586027 9.756593 7.894841 2.469925 9.255592 5.483180 0.000000 5.357452 6.692597 2.431792 6.256926 4.135067 2.408960 2.544815 3.775894 4.487309 3.085856 5.296396 3.790262 4.825271 5.002029 1.368585 4.505630 0.000000 10.786183 12.727252 5.396243 2.744123 3.700490 3.752323 8.702283 2.479503 10.336664 8.977033 11.368266 9.908247 1.423064 11.160129 7.421795 2.833126 6.158764 0.000000 6.835404 8.113740 1.272883 5.666859 3.897160 1.408046 3.880318 2.534811 5.965289 4.566873 6.708178 4.948497 3.806521 6.266086 2.476871 3.049836 1.485701 5.008643 0.000000 11.117335 12.566612 4.233257 5.020104 5.167201 3.753617 8.324208 2.454695 10.376088 8.972101 11.160868 9.290055 2.827163 10.656301 6.887994 1.405743 5.898891 2.432975 4.453037 0.000000 11.592255 13.302232 5.332938 4.146587 4.903287 4.264982 9.135747 2.861056 10.999030 9.606319 11.912034 10.221354 2.460073 11.544756 7.755927 2.462369 6.617951 1.403194 5.279187 1.418554 0.000000 8.704115 10.945963 5.194915 1.397184 1.272613 2.879872 7.277028 2.537699 8.475057 7.211272 9.664129 8.631428 1.472142 9.717869 6.255319 3.826993 4.887629 2.501322 4.272274 4.299125 3.796504 0.000000 1.482832 3.146872 8.613752 10.490489 8.301449 8.304455 4.688762 9.665852 2.435115 3.469358 3.113388 5.038152 10.224133 4.400201 5.915473 10.666788 6.325960 11.632499 7.775322 12.001303 12.455569 9.527396 0.000000 3.079201 1.484139 9.389714 12.440587 10.166415 9.651177 5.105690 11.048340 3.101491 4.407145 2.447490 4.729128 11.836040 3.534716 6.537147 11.848026 7.375083 13.246252 8.818364 13.239993 13.899823 11.344890 3.490115 0.000000 2.592732 4.627585 5.246138 7.487123 5.184712 4.795411 2.203805 6.184441 2.140992 1.094690 3.430839 3.451586 6.850300 3.917062 2.814273 7.178846 2.837893 8.270929 4.287598 8.524687 9.020135 6.340118 3.626873 5.112467 0.000000 5.333241 4.589138 4.838921 10.308287 8.158761 6.277225 2.180869 7.477188 3.918203 3.438076 3.436799 1.095957 8.728528 2.170744 2.683938 7.709616 4.051808 9.954500 4.946579 9.071759 10.116972 8.934759 6.099767 5.624396 4.364783 0.000000 4.635908 2.607403 7.244880 12.050896 9.782177 8.343293 3.465295 9.651565 3.434250 3.917184 2.155874 2.188018 10.779239 1.094325 4.673868 10.060672 5.955219 12.092021 7.135317 11.449147 12.404629 10.741311 5.130411 3.728090 5.010815 2.522576 0.000000 5.898106 6.262783 2.487675 8.169113 6.164765 3.992083 2.191820 5.120039 4.655169 3.497736 4.890490 2.656880 6.417728 4.062768 1.100155 5.334496 2.094406 7.599493 2.611502 6.707669 7.734621 6.774669 6.804557 7.152329 3.894775 2.382564 4.757871 0.000000 6.858718 8.800329 3.265622 3.757428 1.796431 1.037188 4.937709 2.051986 6.387602 5.042510 7.463689 6.266045 2.536704 7.396924 3.873959 3.363327 2.506403 3.954063 2.102777 4.506660 4.756648 2.381374 7.764791 9.311633 4.320683 6.554137 8.398347 4.434581 0.000000 9.559579 10.688116 2.136795 5.852614 5.067094 2.704455 6.423316 2.167195 8.651226 7.264175 9.280773 7.255474 3.452359 8.647253 4.958884 1.091144 4.205025 3.924211 2.726151 2.184328 3.457472 4.700210 10.464069 11.439296 7.009562 6.950365 9.379000 4.621253 3.720402 0.000000 4.824927 6.607098 3.380228 5.745792 3.488160 2.563303 2.852298 3.957429 4.215760 2.851917 5.269003 4.250708 4.720765 5.268746 2.158676 4.963536 1.097767 6.126974 2.222215 6.297077 6.804779 4.452294 5.798193 7.162757 2.234783 4.740846 6.305409 3.094350 2.195202 4.880524 0.000000 11.325641 13.425254 6.429980 2.334017 3.955331 4.616886 9.512912 3.459646 10.990694 9.666427 12.094098 10.770698 2.165007 11.978948 8.295429 3.926044 6.987891 1.093091 5.944880 3.433187 2.176355 2.682723 12.142575 13.885019 8.881828 10.882810 12.942774 8.553953 4.630541 5.017049 6.825259 0.000000 11.904993 13.175120 4.640724 6.085664 6.245709 4.635534 8.910404 3.440444 11.078800 9.679882 11.766770 9.759977 3.923016 11.152478 7.449730 2.159438 6.595979 3.426541 5.114438 1.095863 2.181492 5.394986 12.788599 13.896991 9.321046 9.427061 11.875936 7.120243 5.473770 2.505244 7.115913 4.342940 0.000000 12.677522 14.394821 6.339006 4.771526 5.849786 5.359321 10.220332 3.955381 12.093076 10.700566 13.003431 11.288072 3.451777 12.620582 8.831137 3.451790 7.708162 2.171944 6.354928 2.188027 1.094344 4.672248 13.531536 14.991518 10.109256 11.153286 13.467887 8.773244 5.832057 4.361873 7.896960 2.516205 2.519434 0.000000 2.144511 2.469309 9.107394 11.476518 9.255048 9.044010 4.979393 10.422680 2.718893 3.954730 2.851237 5.015088 11.076637 4.120558 6.320671 11.339617 6.926403 12.486113 8.381957 12.699882 13.240160 10.462394 1.105199 2.956613 4.364314 6.026224 4.648160 7.097366 8.588112 11.048354 6.534349 13.047671 13.432871 14.323021 0.000000 2.131726 3.810584 8.203819 10.017534 7.866291 7.854991 4.568083 9.179667 2.742108 3.430134 3.525773 5.033104 9.726119 4.606160 5.650689 10.169446 5.979364 11.111000 7.364145 11.479186 11.921243 9.056024 1.106262 4.432532 3.475496 6.041646 5.388873 6.531797 7.329000 9.986401 5.458338 11.620359 12.263496 12.984537 1.809162 0.000000 2.068163 3.942685 9.420280 10.686886 8.579584 8.893950 5.618918 10.227310 3.329376 4.305487 4.069943 6.055360 10.658551 5.413344 6.788975 11.313445 7.063344 12.058002 8.498061 12.616057 12.970192 9.832343 1.100411 3.938283 4.271685 7.132658 6.127462 7.733281 8.256218 11.192874 6.411836 12.485618 13.454887 14.033372 1.812863 1.806873 0.000000 2.370952 2.145795 9.279134 11.757633 9.519095 9.270459 5.073269 10.662322 2.827706 4.117490 2.722775 5.006997 11.337640 4.007465 6.452534 11.567731 7.108677 12.754812 8.575652 12.940117 13.499844 10.732228 2.906986 1.104049 4.616243 6.001738 4.448282 7.204577 8.826552 11.255410 6.741214 13.327151 13.664517 14.588188 2.675766 3.943432 3.158088 0.000000 3.726958 2.129055 9.272795 12.561114 10.300274 9.652591 5.139158 11.027069 3.514569 4.631032 2.772305 4.668438 11.860543 3.547383 6.503186 11.764567 7.386439 13.249978 8.773632 13.148771 13.850041 11.439098 4.421796 1.105980 5.383756 5.458872 3.640774 7.034871 9.373342 11.318117 7.257322 13.917922 13.768085 14.933451 3.991932 5.328458 4.884187 1.809057 0.000000 3.885874 2.066730 10.424063 13.442470 11.173825 10.704286 6.109685 12.104963 4.058435 5.413144 3.331921 5.642394 12.883861 4.351956 7.559195 12.905514 8.419224 14.297947 9.867286 14.300293 14.960879 12.366959 3.952367 1.100244 6.104121 6.490005 4.355036 8.146222 10.353641 12.487344 8.200380 14.926313 14.953131 16.053812 3.216100 4.916062 4.260445 1.814545 1.806758 0.000000 9.390349 11.924329 7.105646 0.994604 2.344216 4.752764 8.656977 4.481731 9.439097 8.321356 10.747187 10.064093 3.252644 11.012444 7.829226 5.710527 6.475432 3.734062 6.100913 5.965524 5.137208 1.954117 10.120798 12.177487 7.323999 10.502845 12.077934 8.483267 4.057915 6.632868 5.813918 3.299363 7.042252 5.761793 11.146014 9.676255 10.222521 11.428462 12.342486 13.149934 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H17NO5</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="4.549341"
                                 y3="1.92981"
                                 z3="0.008151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.547383"
                                 y3="-0.216352"
                                 z3="-0.007269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.737718"
                                 y3="-2.50118"
                                 z3="0.115332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.093613"
                                 y3="3.120268"
                                 z3="-0.22758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.910916"
                                 y3="2.372576"
                                 z3="-0.186869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.501869"
                                 y3="-0.265712"
                                 z3="-0.0193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.378129"
                                 y3="-1.114819"
                                 z3="0.046772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.896566"
                                 y3="-0.429058"
                                 z3="0.00175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.182481"
                                 y3="0.562731"
                                 z3="0.025775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.815824"
                                 y3="0.24104"
                                 z3="0.029556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.163451"
                                 y3="-0.478235"
                                 z3="0.000899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.368649"
                                 y3="-2.139174"
                                 z3="0.077097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.738695"
                                 y3="0.743659"
                                 z3="-0.069113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.740254"
                                 y3="-1.824422"
                                 z3="0.050442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.964546"
                                 y3="-1.501977"
                                 z3="0.057407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.514545"
                                 y3="-1.710765"
                                 z3="0.092409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.12907"
                                 y3="-0.680699"
                                 z3="0.007108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.153874"
                                 y3="0.595691"
                                 z3="-0.047099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.499718"
                                 y3="-1.25306"
                                 z3="0.039273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.915866"
                                 y3="-1.820347"
                                 z3="0.112531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.746919"
                                 y3="-0.672815"
                                 z3="0.043126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.151621"
                                 y3="2.090454"
                                 z3="-0.162336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.270115"
                                 y3="2.383745"
                                 z3="1.221913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.044775"
                                 y3="0.562491"
                                 z3="-1.168594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.102907"
                                 y3="1.071716"
                                 z3="0.03803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.052201"
                                 y3="-3.18803"
                                 z3="0.106859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.506132"
                                 y3="-2.60607"
                                 z3="0.052657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.748732"
                                 y3="-2.579272"
                                 z3="0.113967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.202105"
                                 y3="0.725071"
                                 z3="-0.084496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.8724"
                                 y3="-2.591368"
                                 z3="0.145157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.029704"
                                 y3="0.410631"
                                 z3="-0.057845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.767549"
                                 y3="1.498584"
                                 z3="-0.102202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.367223"
                                 y3="-2.816433"
                                 z3="0.183273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.836495"
                                 y3="-0.773519"
                                 z3="0.059617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.192276"
                                 y3="1.795416"
                                 z3="1.379876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.612968"
                                 y3="2.294973"
                                 z3="2.107403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.51303"
                                 y3="3.441397"
                                 z3="1.039512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.508922"
                                 y3="1.523144"
                                 z3="-1.2631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.921992"
                                 y3="-0.029407"
                                 z3="-2.094754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="8.113734"
                                 y3="0.729217"
                                 z3="-0.968425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.608265"
                                 y3="3.986304"
                                 z3="-0.288045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a41" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 17 N 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.1962999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11,19,21H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,21,20,18,16,12,15,14,17,10,7,13,8,11,9,19,22,6,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:41OOO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s1;s7s9;s2s9;s7;s8;s11s12;s7;s8;s15;s13;s3s6s17;s16;s18s20;s4s5s13;s1;s2;s10;s12;s14;s15;s6;s16;s17;s18;s20;s21;s23;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5449980 0.0762627 0.0678242</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= 15931 NPrTT= 82365 LenC2= 11942 LenP2D= 37054.</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= 274 RedAO= T EigKep= 4.59D-04 NBF= 274</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274</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= 257 257 257 257 257 MxSgAt= 41 MxSgA2= 41.</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">-1125.16676001553</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.58020178432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.586558231204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.02596758013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.445765795801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.23614216271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.789825417416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.50660726056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.270465097847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.50206375932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004543501233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.56661628831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064552528983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.57014212870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003525840395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.57104758624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000905457538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.57109084283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043256595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.57110165393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010811091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.57118670704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085053119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.57118574107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000965979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.57118713433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001393264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.57118715783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.57118721599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.57118721986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.57118722004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.57118722003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1125.57118722008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</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">-1125.57118722</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.120230552646e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.286353615940e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.211782035883e+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=720367550.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      247600 IEndB=      247600 NGot=   939524096 MDV=   229554847</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   229554847 LenY=   229479330</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=  37675 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=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 939523408 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=720132312.</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= 37675 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 1.53D+03 2.95D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 3.56D+02 3.44D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 1.02D+00 1.18D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 6.78D-04 2.02D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 1.24D-07 3.02D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 1.29D-11 3.39D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 2.26D-15 4.06D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 610 with 126 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 280.16 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">491.267 3.872 248.363 -5.152 -3.072 100.859</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">849.717 -6.448 530.119 -4.128 -17.527 152.678</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">PT3589.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T03:47:33.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-18.82115 -18.79191 -18.78850 -18.77929 -18.73563 -14.03656 -10.05136 -10.00648 -9.97296 -9.97271 -9.97048 -9.94717 -9.94705 -9.93773 -9.92803 -9.92193 -9.92103 -9.92091 -9.91731 -9.91683 -9.91626 -9.91372 -9.91296 -9.90753 -1.02883 -0.97321 -0.95286 -0.94913 -0.94392 -0.86445 -0.79089 -0.78540 -0.73284 -0.71188 -0.69621 -0.69322 -0.67495 -0.64063 -0.62862 -0.61660 -0.59438 -0.57416 -0.56207 -0.54505 -0.52626 -0.50778 -0.48810 -0.47856 -0.47064 -0.46446 -0.44736 -0.43776 -0.43675 -0.42097 -0.41803 -0.41319 -0.40812 -0.40728 -0.39976 -0.39467 -0.38802 -0.38698 -0.38462 -0.38201 -0.36362 -0.35733 -0.35177 -0.34337 -0.33511 -0.33448 -0.33278 -0.32541 -0.31879 -0.30805 -0.30291 -0.28885 -0.27932 -0.26948 -0.25091 -0.24848 -0.24259 -0.23322 -0.21760 -0.20769 -0.20555 -0.19754</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="188">-0.10566 -0.08853 -0.04717 -0.04273 -0.01258 -0.00399 0.02498 0.03111 0.04202 0.04872 0.08103 0.08614 0.09667 0.09753 0.10860 0.10973 0.12128 0.12438 0.12736 0.13059 0.13416 0.14107 0.15005 0.15347 0.15791 0.16014 0.16624 0.17089 0.17412 0.17571 0.18290 0.19005 0.19855 0.20432 0.21232 0.21284 0.22274 0.22598 0.23636 0.24320 0.24389 0.25333 0.26012 0.26197 0.26496 0.26660 0.27656 0.27751 0.28173 0.28798 0.29087 0.29580 0.29961 0.30728 0.31329 0.31852 0.32877 0.33134 0.33810 0.33986 0.34969 0.35393 0.35718 0.36391 0.36677 0.37056 0.37545 0.38178 0.38795 0.38848 0.39235 0.39909 0.40137 0.40235 0.40635 0.42032 0.42718 0.43143 0.43229 0.43540 0.44304 0.44660 0.46262 0.46609 0.48455 0.49217 0.50424 0.50475 0.50944 0.52488 0.52831 0.53905 0.55210 0.57705 0.58404 0.58795 0.59747 0.60520 0.61266 0.61507 0.62065 0.62488 0.64177 0.65947 0.68362 0.68769 0.70442 0.72259 0.73418 0.75681 0.76469 0.77043 0.78780 0.78956 0.80651 0.81802 0.82758 0.83013 0.84631 0.87455 0.88334 0.89041 0.90695 0.91549 0.92204 0.93383 0.94105 0.95368 0.95973 0.97085 0.98086 0.99047 1.01291 1.02157 1.02738 1.04233 1.05210 1.06440 1.07921 1.09537 1.11593 1.12030 1.12424 1.13295 1.16211 1.16929 1.17169 1.18029 1.19239 1.20919 1.23252 1.27486 1.29720 1.33608 1.35915 1.42004 1.43055 1.44063 1.49868 1.61639 1.71295 1.71375 1.72506 1.75540 22.24797 22.30469 22.44736 22.48245 22.50459 22.51323 22.52978 22.56686 22.56863 22.58130 22.60581 22.65476 22.66368 22.68063 22.71285 22.74655 22.76576 22.78363 31.52287 41.45412 41.53423 41.54053 41.55591 41.56686</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.304915 -0.292953 -0.270953 -0.431486 -0.320221 -0.492518 0.553190 0.354609 0.210989 -0.507442 0.188414 -0.414052 0.035169 -0.350509 -0.253060 -0.335463 -0.389831 -0.298167 0.189459 -0.213948 -0.246732 0.155520 -0.529967 -0.529614 0.252727 0.241869 0.253988 0.269249 0.373256 0.319331 0.223947 0.275702 0.233291 0.234981 0.250985 0.226214 0.232923 0.258721 0.226761 0.232131 0.388407</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O O O N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.304915 -0.292953 -0.270953 -0.043079 -0.320221 -0.119262 0.553190 0.354609 0.210989 -0.254715 0.188414 -0.172183 0.035169 -0.096522 0.016189 -0.016132 -0.165884 -0.022465 0.189459 0.019343 -0.011751 0.155520 0.180154 0.187999</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">4.93272595e-01 1.13932209e+00 -1.49510342e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.91266561e+02 3.87170287e+00 2.48363431e+02 -5.15184890e+00 -3.07212808e+00 1.00859082e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.0240 -0.0003 0.0005 0.0008 3.9249 4.2748 13.1575 22.6899 31.3960</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="117">12.0017 22.4063 31.3870 51.5023 66.7363 84.6347 107.4602 113.0530 116.2621 122.2784 142.2952 148.2487 165.3937 168.0584 179.0205 186.3045 241.5712 248.6982 263.6480 280.0342 296.9129 315.0838 347.9872 371.1510 410.6459 420.8767 421.6534 476.5250 482.0588 506.4687 523.8041 529.4110 569.0465 579.8993 596.9279 605.7933 625.1362 686.8497 695.2053 702.1440 712.2428 746.8044 753.4591 762.4973 789.2304 794.7960 835.1747 839.5926 868.4866 896.7923 905.6684 906.7363 909.9125 944.4381 959.7476 974.7209 982.5686 988.4908 1011.1209 1011.9503 1014.8117 1040.7310 1094.2377 1110.6093 1112.1541 1113.3023 1141.1019 1153.4868 1155.2423 1161.9133 1168.2397 1178.7056 1204.1219 1240.6209 1247.6137 1253.6924 1296.5858 1312.9502 1323.7905 1341.6078 1368.3898 1388.6661 1410.6685 1423.9928 1439.1583 1443.3787 1457.3248 1459.7437 1460.4510 1475.8560 1486.2084 1487.3052 1517.3102 1558.8474 1568.1693 1584.1107 1603.2352 1612.3237 1641.5900 1656.0653 2972.6584 2978.1283 3068.4253 3076.6356 3099.6599 3116.9444 3123.4503 3127.0096 3136.7811 3137.7542 3156.9126 3159.0493 3166.8981 3181.9504 3192.7156 3267.9357 3531.5557</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">4.8772 5.4527 6.0873 4.5963 7.2486 4.3640 3.3230 4.0971 5.7388 3.6553 2.9410 1.3078 4.5881 1.2266 3.5287 3.0331 6.1968 4.8414 6.8616 3.7961 4.7647 9.2807 4.4955 7.5158 7.1654 3.5140 3.5496 4.2074 4.7268 5.9265 6.0214 3.2613 5.4702 1.1988 5.2501 5.4777 3.7450 4.4065 6.3037 5.1673 5.6255 5.1095 3.4536 2.6103 1.6921 5.3617 1.5451 5.5640 1.4796 2.5948 1.4245 2.2132 1.4054 7.7285 1.3776 5.6654 1.3646 3.3084 1.2250 1.3074 5.4846 2.1673 2.7168 1.7091 1.3461 1.2544 1.5973 1.3222 1.6190 1.5967 2.1865 1.1644 1.6539 2.4255 1.7044 1.3794 1.8326 2.4523 2.2167 2.0676 4.7676 8.9695 2.1502 1.1821 2.5424 1.5809 1.0559 1.8364 1.3412 1.0686 2.7734 1.0559 2.8936 6.9609 8.3587 7.0583 4.3463 5.8462 3.7673 3.2829 1.0306 1.0309 1.1046 1.1040 1.0906 1.0902 1.1025 1.1032 1.0891 1.0876 1.0912 1.0923 1.0960 1.0965 1.0956 1.0813 1.0641</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0004 0.0016 0.0035 0.0072 0.0190 0.0184 0.0226 0.0309 0.0457 0.0322 0.0351 0.0169 0.0739 0.0204 0.0666 0.0620 0.2131 0.1764 0.2810 0.1754 0.2475 0.5429 0.3207 0.6100 0.7119 0.3667 0.3718 0.5629 0.6472 0.8957 0.9734 0.5385 1.0436 0.2375 1.1022 1.1844 0.8623 1.2248 1.7950 1.5009 1.6814 1.6790 1.1552 0.8942 0.6210 1.9956 0.6350 2.3109 0.6575 1.2295 0.6884 1.0721 0.6856 4.0615 0.7476 3.1714 0.7762 1.9046 0.7379 0.7888 3.3279 1.3831 1.9166 1.2421 0.9810 0.9160 1.2254 1.0365 1.2730 1.2700 1.7582 0.9531 1.4129 2.1996 1.5631 1.2774 1.8152 2.4907 2.2887 2.1926 5.2598 10.1909 2.5210 1.4123 3.1025 1.9405 1.3212 2.3055 1.6855 1.3714 3.6093 1.3762 3.9250 9.9660 12.1109 10.4357 6.5820 8.9543 5.9815 5.3048 5.3659 5.3869 6.1278 6.1568 6.1735 6.2402 6.3371 6.3560 6.3140 6.3091 6.4075 6.4227 6.4764 6.5412 6.5802 6.8036 7.8194</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">0.1796 1.0519 0.3615 0.1188 0.0832 4.0530 7.8409 6.6734 3.7487 0.1824 0.1949 0.4768 0.9838 0.3461 2.4326 8.5590 13.1995 7.2671 1.1414 4.1916 1.4162 1.5286 0.4002 4.4916 6.1240 13.4925 3.9367 6.2092 36.0145 21.8687 27.4008 9.7132 10.5740 112.7349 6.7684 46.1573 8.5656 50.8495 5.4559 4.1990 5.9935 1.2654 5.6317 33.1205 43.0932 10.9790 35.5302 4.6403 8.7865 6.2435 3.0744 54.6989 73.3592 79.9852 10.1639 28.5196 3.4568 40.4011 41.1027 16.7686 276.3681 31.5213 134.4147 194.2738 47.7229 2.0143 3.5012 12.5671 67.1621 175.5833 212.5572 29.2315 9.9760 360.3027 14.5139 11.4881 161.6682 15.5415 150.3506 231.3333 109.8617 49.9301 24.0334 3.5478 61.5566 55.3985 14.7871 44.5774 7.3514 13.6275 199.5313 42.9133 591.9717 42.1896 198.8257 206.6123 414.5620 75.3488 81.1088 33.4751 71.5606 93.3345 27.6234 22.4450 0.3100 11.7213 22.6711 26.2561 7.1104 7.9052 3.7993 16.8622 9.5422 7.6048 18.9308 200.8638 65.4935</array>
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