<?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-KIMIK2106</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000152434</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Sep-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="-1.4286"
                        y3="3.0678"
                        z3="-1.4304"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.4273"
                        y3="-3.0624"
                        z3="-1.4312"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.0191"
                        y3="2.9902"
                        z3="0.4045"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.0324"
                        y3="-2.9957"
                        z3="0.4151"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.4333"
                        y3="-0.0012"
                        z3="-0.4459"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.0185"
                        y3="-0.0016"
                        z3="1.7098"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.2851"
                        y3="0.0024"
                        z3="1.0709"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.6287"
                        y3="-0.0020"
                        z3="0.5170"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.9698"
                        y3="-0.0005"
                        z3="-0.5589"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.6079"
                        y3="1.2797"
                        z3="-0.0049"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.6095"
                        y3="-1.2766"
                        z3="-0.0031"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.5051"
                        y3="-0.0012"
                        z3="-0.2754"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.7248"
                        y3="1.2311"
                        z3="0.7566"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.7321"
                        y3="-1.2263"
                        z3="0.7487"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.4075"
                        y3="-0.0024"
                        z3="-1.3321"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.9519"
                        y3="-0.0010"
                        z3="1.0404"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.4547"
                        y3="2.4223"
                        z3="1.3159"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.4688"
                        y3="-2.4180"
                        z3="1.2977"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.9089"
                        y3="2.5422"
                        z3="-0.2949"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.9140"
                        y3="-2.5416"
                        z3="-0.2906"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.7773"
                        y3="-0.0032"
                        z3="-1.0691"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.3217"
                        y3="-0.0019"
                        z3="1.3034"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.2344"
                        y3="-0.0031"
                        z3="0.2487"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.8467"
                        y3="4.3074"
                        z3="-1.8470"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.8487"
                        y3="-4.3044"
                        z3="-1.8454"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.1432"
                        y3="-0.0010"
                        z3="-1.6445"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.1259"
                        y3="0.0031"
                        z3="1.6376"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.0653"
                        y3="-0.0025"
                        z3="-2.3632"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.2583"
                        y3="0.0000"
                        z3="1.8768"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.4773"
                        y3="2.3720"
                        z3="2.4097"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.4868"
                        y3="2.4395"
                        z3="0.9496"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.9923"
                        y3="3.3740"
                        z3="1.0391"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.4973"
                        y3="-2.3734"
                        z3="2.3917"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.0088"
                        y3="-3.3702"
                        z3="1.0187"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.4990"
                        y3="-2.4294"
                        z3="0.9258"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.4591"
                        y3="-0.0037"
                        z3="-1.9157"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.6413"
                        y3="-0.0013"
                        z3="2.3424"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.0008"
                        y3="5.0741"
                        z3="-1.0817"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.3447"
                        y3="4.6245"
                        z3="-2.7671"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.2199"
                        y3="4.1749"
                        z3="-2.0526"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.0132"
                        y3="-5.0716"
                        z3="-1.0827"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.2202"
                        y3="-4.1772"
                        z3="-2.0422"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.3412"
                        y3="-4.6172"
                        z3="-2.7700"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
               </bondArray>
               <formula concise="C 17 H 18 N 2 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.19169999999974</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/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-5-7-12(8-6-11)19(22)23/h5-8,15,18H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,24,25,15,16,21,22,13,14,12,23,10,11,9,19,20,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(20,21)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:43OOO1O1O1O1NNCC3C3C3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s9;s9;s7s10;s7s11;s12;s12;s13;s14;s1s3s10;s2s4s11;s15;s16;s8s21s22;s1;s2;s9;s7;s15;s16;s17;s17;s17;s18;s18;s18;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1011.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=000152434.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000152434</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 16 16 16 16 14 14 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 0 0 0 0 2 2 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 2 3 4 5 6 7 7 7 8 9 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 17 18 18 18 21 21 22 22 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">19 24 20 25 19 20 8 8 13 14 27 23 10 11 12 26 13 19 14 20 15 16 17 18 21 28 22 29 30 31 32 33 34 35 23 36 23 37 38 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.3549 1.4314 1.3549 1.4314 1.2172 1.2171 1.2548 1.2549 1.3865 1.3854 1.0139 1.4199 1.5339 1.5318 1.5019 1.0994 1.3527 1.4719 1.352 1.4719 1.3896 1.3896 1.5048 1.5048 1.3948 1.0864 1.3948 1.0866 1.0952 1.0953 1.0937 1.0953 1.0937 1.0953 1.3948 1.087 1.3948 1.087 1.0942 1.0932 1.0943 1.0942 1.0943 1.0933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">19 20 13 13 14 5 5 6 10 10 10 11 11 12 9 9 13 9 9 14 9 9 15 7 7 10 7 7 11 12 12 21 12 12 22 13 13 13 30 30 31 14 14 14 33 33 34 1 1 3 2 2 4 15 15 23 16 16 23 8 8 21 1 1 1 38 38 39 2 2 2 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 7 7 7 8 8 8 9 9 9 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">24 25 14 27 27 6 23 23 11 12 26 12 26 26 13 19 19 14 20 20 15 16 16 10 17 17 11 18 18 21 28 28 22 29 29 30 31 32 31 32 32 33 34 35 34 35 35 3 10 10 4 11 11 23 36 36 23 37 37 21 22 22 38 39 40 39 40 40 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">115.0841 115.0869 124.8844 117.4633 117.4901 122.0207 118.9901 118.9892 112.9848 109.9209 106.9421 109.951 106.9802 109.9555 121.1187 116.5595 122.2655 121.1647 116.5989 122.2023 119.6162 119.6362 120.7476 119.5462 114.912 125.5413 119.5872 114.9677 125.4447 119.6282 121.1434 119.2284 119.6242 121.5764 118.7994 110.1727 110.1928 112.9345 108.3776 107.5451 107.4627 110.1762 112.9869 110.1718 107.5298 108.366 107.4524 128.2558 108.4029 123.3413 128.2509 108.4072 123.3419 119.9984 117.9774 122.0242 120.0033 117.9665 122.0302 120.022 119.9796 119.9983 110.2432 108.1178 110.2474 108.7391 110.703 108.7233 110.2363 110.2443 108.1122 110.7136 108.7323 108.7348</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="92">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">24 24 19 19 19 25 25 20 20 20 14 14 27 27 13 13 27 27 5 5 6 6 11 11 12 12 26 26 10 10 12 12 26 26 10 10 11 11 26 26 9 9 19 19 9 9 13 13 9 9 20 20 9 9 14 14 9 9 16 16 9 9 15 15 7 7 7 10 10 10 7 7 7 11 11 11 12 12 28 28 12 12 29 29 15 15 36 36 16 16 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">19 19 24 24 24 20 20 25 25 25 13 13 13 13 14 14 14 14 23 23 23 23 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 19 19 19 19 14 14 14 14 20 20 20 20 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">3 10 38 39 40 4 11 41 42 43 10 17 10 17 11 18 11 18 21 22 21 22 13 19 13 19 13 19 14 20 14 20 14 20 15 16 15 16 15 16 7 17 7 17 1 3 1 3 7 18 7 18 2 4 2 4 21 28 21 28 22 29 22 29 30 31 32 30 31 32 33 34 35 33 34 35 23 36 23 36 23 37 23 37 8 22 8 22 8 21 8 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">-0.0044 -179.9724 -61.3808 179.8727 61.1429 -0.0019 -179.9681 61.3845 -61.1459 -179.8845 5.2138 -175.032 -179.5458 0.2084 -4.6475 175.1203 -179.8868 -0.119 -0.0037 -179.9003 179.9828 0.0862 -7.8151 169.5165 -131.0417 46.2899 109.6256 -73.0429 8.3754 -169.5444 131.5854 -46.3345 -109.0429 73.0373 -117.4778 62.5392 117.5337 -62.4493 -0.0043 -179.9873 1.6334 -178.0925 -175.5437 4.7303 92.6664 -87.3035 -90.0352 89.9949 -2.7293 177.5291 175.0725 -4.6691 -92.1341 87.8977 89.9695 -89.9987 -179.9929 0.0211 -0.0102 -179.9961 179.9882 -0.0214 0.0054 179.9958 60.3851 -59.1527 -179.3383 -119.8777 120.5844 0.3989 -60.0833 179.6219 59.4292 119.6689 -0.6259 -120.8187 0.0145 -179.9742 -179.9993 0.012 -0.0051 179.9751 -179.9957 -0.0156 -179.9108 -0.0142 0.0774 179.974 179.9061 0.0095 -0.0732 -179.9698</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">220</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17391 NPrTT= 89832 LenC2= 15001 LenP2D= 47052.</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= 286 RedAO= T EigKep= 4.63D-04 NBF= 286</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</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 17 out of a maximum of 220</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="123">0.00407 0.00561 0.00703 0.00741 0.00830 0.01134 0.01169 0.01244 0.01277 0.01368 0.01429 0.01497 0.01616 0.01658 0.01895 0.01945 0.02133 0.02153 0.02155 0.02157 0.02158 0.02172 0.02189 0.02195 0.02217 0.02256 0.02289 0.04838 0.04923 0.05955 0.06448 0.06608 0.07095 0.07246 0.07358 0.07365 0.09438 0.10066 0.10248 0.10727 0.10733 0.13276 0.15346 0.15680 0.15781 0.15981 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16009 0.16021 0.16055 0.16080 0.16214 0.18123 0.20884 0.21973 0.22720 0.23283 0.23538 0.24345 0.24581 0.24732 0.24954 0.24996 0.24999 0.25000 0.25001 0.25006 0.25069 0.25327 0.26248 0.28002 0.28774 0.30104 0.31739 0.31845 0.31907 0.32739 0.34044 0.34197 0.34208 0.34216 0.34263 0.34322 0.34324 0.34329 0.34331 0.34393 0.34407 0.34439 0.35091 0.35159 0.35201 0.35246 0.35462 0.35563 0.40786 0.40850 0.42015 0.42394 0.42865 0.44824 0.45334 0.45437 0.46474 0.46689 0.46837 0.47036 0.47346 0.50016 0.51712 0.54001 0.65828 0.81115 0.81474 0.96583 0.96748</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.05838156D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00167889 0.00000271 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000298 0.00000154 0.00000154</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="210">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="210">2.66421 2.79510 2.66430 2.79512 2.38735 2.38732 2.44322 2.44348 2.65307 2.65312 1.93027 2.79772 2.90884 2.90905 2.91512 2.07929 2.61445 2.79006 2.61435 2.79004 2.67934 2.68439 2.85721 2.85719 2.65976 2.06756 2.65848 2.06944 2.09373 2.09185 2.07424 2.09375 2.07427 2.09181 2.66910 2.06571 2.66977 2.06586 2.08464 2.07745 2.08414 2.08462 2.08415 2.07746 2.00874 2.00866 2.17416 2.04494 2.04492 2.15981 2.06186 2.06151 1.95235 1.93093 1.89126 1.93063 1.89121 1.86443 2.10415 2.05886 2.11954 2.10411 2.05923 2.11921 2.10286 2.10580 2.07453 2.06858 1.98531 2.22914 2.06859 1.98545 2.22899 2.11353 2.07282 2.09683 2.11295 2.08930 2.08094 1.92289 1.93256 1.92998 1.88049 1.89057 1.90616 1.92290 1.92996 1.93261 1.89017 1.88057 1.90644 2.10493 1.93176 2.24650 2.10492 1.93199 2.24627 2.06957 2.13044 2.08318 2.06945 2.13098 2.08276 2.07907 2.07776 2.12635 1.92720 1.82893 1.92562 1.93994 1.90175 1.93992 1.92724 1.92558 1.82894 1.90176 1.93994 1.93989 0.00299 -3.14015 -1.06283 3.13000 1.04049 -0.00353 3.14091 1.06162 -1.04171 -3.13118 -0.21311 2.91100 -3.13907 -0.01496 0.21297 -2.91113 3.13894 0.01483 -0.00046 3.14119 3.14152 -0.00001 0.39919 -2.78010 -1.76176 1.34214 2.48292 -0.69637 -0.39931 2.77989 1.76181 -1.34218 -2.48307 0.69613 -2.05769 1.08405 2.05211 -1.08933 -0.00268 3.13906 -0.12095 3.04088 3.05967 -0.06169 0.10791 -3.03539 -3.07173 0.06816 0.12119 -3.04064 -3.05933 0.06203 -0.10990 3.03484 3.06965 -0.06880 -3.14133 0.00025 0.00012 -3.14149 3.14129 -0.00043 -0.00015 3.14130 1.14901 -0.92951 -3.04477 -2.01200 2.19266 0.07740 -1.15216 3.04212 0.92648 2.00885 -0.08005 -2.19568 0.00000 -3.14156 -3.14158 0.00005 0.00006 3.14159 -3.14140 0.00013 3.14156 -0.00010 -0.00007 3.14147 -3.14159 0.00006 0.00007 -3.14146</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="210">-0.00014 0.00007 -0.00017 0.00007 0.00004 0.00006 -0.00003 -0.00004 0.00003 0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00007 -0.00002 -0.00002 -0.00003 0.00009 -0.00002 0.00004 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00004 0.00005 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00005 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00003 -0.00015 0.00018 -0.00001 0.00004 -0.00003 -0.00001 -0.00002 0.00003 -0.00004 -0.00009 0.00013 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00008 0.00008 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00004 -0.00002 0.00002 0.00003 0.00002 -0.00003 -0.00001 -0.00004 0.00003 0.00003 0.00002 0.00002 -0.00003 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00002 0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 0.00003 0.00001 0.00001 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="210">-0.00008 0.00021 -0.00008 0.00021 0.00005 0.00006 0.00003 0.00002 0.00004 0.00004 0.00001 0.00006 -0.00006 -0.00005 -0.00010 0.00001 0.00002 0.00003 0.00002 0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00010 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00011 0.00009 -0.00005 0.00011 -0.00005 0.00000 -0.00005 -0.00002 0.00008 -0.00006 0.00000 0.00007 -0.00019 0.00016 0.00003 -0.00006 0.00002 0.00005 -0.00005 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00006 -0.00004 0.00005 -0.00001 -0.00002 0.00015 -0.00013 -0.00004 -0.00002 0.00005 0.00018 -0.00001 -0.00015 -0.00003 0.00007 -0.00001 -0.00004 0.00008 -0.00001 -0.00005 0.00012 -0.00006 -0.00002 0.00010 -0.00008 -0.00002 -0.00004 0.00006 -0.00006 -0.00003 -0.00009 0.00009 0.00001 0.00008 -0.00007 -0.00008 -0.00003 0.00001 0.00009 0.00008 0.00029 -0.00037 0.00024 0.00019 0.00016 0.00024 -0.00009 -0.00022 -0.00013 -0.00016 -0.00084 -0.00071 -0.00015 -0.00002 0.00080 0.00067 0.00012 -0.00002 0.00008 0.00008 -0.00006 -0.00006 0.00078 0.00095 0.00064 0.00081 0.00061 0.00079 -0.00081 -0.00095 -0.00069 -0.00083 -0.00065 -0.00080 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00017 -0.00020 -0.00035 -0.00047 -0.00121 -0.00030 -0.00103 0.00008 0.00023 0.00023 0.00039 0.00123 0.00086 0.00108 0.00071 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00045 -0.00044 -0.00030 -0.00031 -0.00029 -0.00015 0.00045 0.00027 0.00043 0.00030 0.00012 0.00029 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="210">-0.00034 0.00025 -0.00039 0.00025 0.00005 0.00008 -0.00006 -0.00008 0.00011 0.00006 0.00002 -0.00005 0.00018 0.00007 -0.00033 -0.00010 -0.00008 -0.00016 0.00014 -0.00016 0.00013 0.00003 -0.00001 0.00002 0.00005 -0.00003 0.00002 -0.00001 0.00001 0.00003 0.00003 0.00000 -0.00002 0.00006 -0.00002 0.00001 -0.00001 0.00001 -0.00006 0.00000 -0.00006 -0.00005 -0.00006 0.00000 -0.00011 -0.00009 0.00030 -0.00021 -0.00021 0.00013 -0.00008 -0.00005 0.00036 0.00012 -0.00027 0.00013 -0.00034 -0.00005 -0.00024 0.00024 -0.00003 -0.00026 -0.00032 0.00056 -0.00005 0.00018 -0.00013 -0.00010 -0.00001 0.00011 -0.00014 -0.00032 0.00046 0.00006 -0.00003 -0.00002 0.00004 0.00003 -0.00007 0.00009 -0.00012 -0.00010 -0.00001 0.00010 0.00005 0.00004 -0.00004 -0.00012 0.00020 -0.00006 0.00000 0.00026 0.00007 -0.00033 0.00018 -0.00025 0.00007 0.00004 -0.00015 0.00011 0.00008 -0.00015 0.00007 0.00005 0.00003 -0.00009 -0.00014 -0.00033 -0.00011 0.00015 0.00030 0.00011 -0.00016 -0.00009 -0.00033 0.00029 0.00014 0.00012 -0.00029 -0.00063 0.00171 0.00180 0.00192 0.00048 0.00050 -0.00160 -0.00180 -0.00171 -0.00034 -0.00066 0.00034 0.00002 0.00032 0.00055 -0.00036 -0.00013 0.00016 0.00015 -0.00003 -0.00004 0.00010 -0.00058 -0.00043 -0.00110 -0.00028 -0.00095 -0.00011 0.00041 0.00041 0.00092 0.00023 0.00074 0.00047 0.00054 -0.00018 -0.00011 0.00018 0.00025 0.00015 0.00051 0.00084 0.00121 0.00118 0.00081 0.00050 0.00012 -0.00011 -0.00039 -0.00066 -0.00094 -0.00085 -0.00083 -0.00032 -0.00029 0.00000 -0.00002 -0.00008 -0.00009 0.00001 0.00003 0.00008 0.00010 -0.00391 -0.00388 -0.00380 -0.00427 -0.00424 -0.00416 0.00388 0.00364 0.00375 0.00415 0.00390 0.00402 0.00002 0.00001 0.00003 0.00003 -0.00003 0.00000 -0.00005 -0.00002 0.00002 0.00004 0.00003 0.00004 -0.00002 -0.00003 -0.00004 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="210">-0.00042 0.00046 -0.00046 0.00046 0.00009 0.00013 -0.00003 -0.00006 0.00015 0.00010 0.00003 0.00001 0.00013 0.00003 -0.00043 -0.00009 -0.00006 -0.00013 0.00016 -0.00014 0.00016 0.00002 -0.00003 0.00001 0.00005 -0.00002 0.00001 -0.00002 -0.00001 0.00005 0.00003 -0.00002 -0.00002 0.00007 -0.00002 0.00001 -0.00001 0.00001 -0.00008 -0.00002 -0.00007 -0.00007 -0.00007 -0.00002 -0.00013 -0.00012 0.00019 -0.00021 -0.00022 0.00011 -0.00008 -0.00004 0.00025 0.00021 -0.00032 0.00025 -0.00039 -0.00004 -0.00029 0.00022 0.00005 -0.00032 -0.00032 0.00063 -0.00024 0.00034 -0.00010 -0.00017 0.00001 0.00015 -0.00020 -0.00029 0.00049 0.00006 -0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00004 -0.00006 -0.00011 -0.00003 0.00025 -0.00008 0.00000 -0.00006 -0.00007 0.00037 -0.00007 -0.00015 0.00022 0.00013 -0.00035 0.00013 -0.00018 0.00005 -0.00002 -0.00003 0.00005 0.00007 -0.00006 -0.00001 0.00003 -0.00001 -0.00002 -0.00021 -0.00036 -0.00020 0.00024 0.00031 0.00019 -0.00023 -0.00017 -0.00035 0.00030 0.00024 0.00019 0.00001 -0.00100 0.00196 0.00199 0.00208 0.00072 0.00041 -0.00182 -0.00193 -0.00187 -0.00118 -0.00137 0.00019 0.00000 0.00113 0.00123 -0.00024 -0.00014 0.00024 0.00023 -0.00008 -0.00010 0.00087 0.00037 0.00021 -0.00028 0.00034 -0.00016 -0.00091 -0.00055 -0.00027 0.00009 -0.00042 -0.00005 0.00048 0.00055 -0.00017 -0.00010 0.00019 0.00026 0.00013 0.00035 0.00064 0.00086 0.00071 -0.00040 0.00020 -0.00091 -0.00003 -0.00016 -0.00043 -0.00056 0.00038 0.00003 0.00077 0.00042 -0.00001 -0.00003 -0.00008 -0.00009 0.00002 0.00003 0.00008 0.00009 -0.00436 -0.00432 -0.00410 -0.00458 -0.00453 -0.00431 0.00433 0.00391 0.00419 0.00445 0.00403 0.00431 0.00002 0.00001 0.00004 0.00004 -0.00003 0.00000 -0.00004 -0.00001 0.00002 0.00003 0.00002 0.00004 -0.00001 -0.00003 -0.00004 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="210">2.66380 2.79557 2.66383 2.79558 2.38744 2.38746 2.44319 2.44343 2.65323 2.65323 1.93030 2.79773 2.90897 2.90908 2.91469 2.07920 2.61439 2.78993 2.61452 2.78991 2.67950 2.68442 2.85718 2.85720 2.65981 2.06754 2.65849 2.06943 2.09372 2.09190 2.07427 2.09373 2.07425 2.09188 2.66908 2.06572 2.66976 2.06587 2.08456 2.07744 2.08408 2.08455 2.08408 2.07744 2.00860 2.00855 2.17436 2.04472 2.04470 2.15993 2.06178 2.06148 1.95260 1.93114 1.89094 1.93088 1.89082 1.86439 2.10387 2.05908 2.11959 2.10379 2.05892 2.11984 2.10262 2.10614 2.07443 2.06841 1.98532 2.22930 2.06839 1.98516 2.22948 2.11359 2.07279 2.09681 2.11297 2.08929 2.08092 1.92293 1.93249 1.92987 1.88047 1.89081 1.90608 1.92289 1.92990 1.93253 1.89055 1.88049 1.90629 2.10515 1.93189 2.24614 2.10505 1.93182 2.24631 2.06955 2.13041 2.08323 2.06951 2.13093 2.08275 2.07910 2.07776 2.12633 1.92699 1.82857 1.92542 1.94018 1.90206 1.94011 1.92700 1.92541 1.82858 1.90206 1.94018 1.94008 0.00299 -3.14115 -1.06087 3.13199 1.04256 -0.00281 3.14132 1.05980 -1.04364 -3.13304 -0.21429 2.90963 -3.13888 -0.01496 0.21410 -2.90990 3.13870 0.01469 -0.00022 3.14142 3.14144 -0.00011 0.40006 -2.77972 -1.76155 1.34186 2.48325 -0.69653 -0.40022 2.77934 1.76153 -1.34209 -2.48349 0.69608 -2.05720 1.08460 2.05195 -1.08943 -0.00248 3.13932 -0.12082 3.04123 3.06031 -0.06083 0.10862 -3.03579 -3.07153 0.06725 0.12116 -3.04080 -3.05975 0.06148 -0.10952 3.03487 3.07041 -0.06838 -3.14134 0.00022 0.00004 -3.14158 3.14131 -0.00040 -0.00007 3.14140 1.14465 -0.93382 -3.04887 -2.01658 2.18813 0.07309 -1.14783 3.04602 0.93067 2.01331 -0.07602 -2.19137 0.00002 -3.14155 -3.14153 0.00008 0.00003 3.14159 -3.14144 0.00012 3.14157 -0.00007 -0.00004 3.14150 3.14158 0.00004 0.00003 -3.14152</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">0.000180 0.000033 0.008086 0.001679</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">-1.151804e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 2 3 4 5 6 7 7 7 8 9 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 17 18 18 18 21 21 22 22 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">19 24 20 25 19 20 8 8 13 14 27 23 10 11 12 26 13 19 14 20 15 16 17 18 21 28 22 29 30 31 32 33 34 35 23 36 23 37 38 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4098 1.4791 1.4099 1.4791 1.2633 1.2633 1.2929 1.293 1.4039 1.404 1.0215 1.4805 1.5393 1.5394 1.5426 1.1003 1.3835 1.4764 1.3835 1.4764 1.4178 1.4205 1.512 1.512 1.4075 1.0941 1.4068 1.0951 1.108 1.107 1.0976 1.108 1.0977 1.1069 1.4124 1.0931 1.4128 1.0932 1.1031 1.0993 1.1029 1.1031 1.1029 1.0993</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">19 20 13 13 14 5 5 6 10 10 10 11 11 12 9 9 13 9 9 14 9 9 15 7 7 10 7 7 11 12 12 21 12 12 22 13 13 13 30 30 31 14 14 14 33 33 34 1 1 3 2 2 4 15 15 23 16 16 23 8 8 21 1 1 1 38 38 39 2 2 2 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 7 7 7 8 8 8 9 9 9 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">24 25 14 27 27 6 23 23 11 12 26 12 26 26 13 19 19 14 20 20 15 16 16 10 17 17 11 18 18 21 28 28 22 29 29 30 31 32 31 32 32 33 34 35 34 35 35 3 10 10 4 11 11 23 36 36 23 37 37 21 22 22 38 39 40 39 40 40 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">115.0921 115.088 124.5703 117.1662 117.1655 123.7481 118.136 118.1159 111.8613 110.6343 108.3612 110.6168 108.3585 106.8241 120.5591 117.9639 121.4407 120.5567 117.9854 121.4217 120.4849 120.6534 118.8617 118.5206 113.7499 127.7206 118.5214 113.7582 127.7115 121.0963 118.764 120.1397 121.0632 119.7079 119.2289 110.1734 110.7275 110.5798 107.7442 108.3214 109.215 110.1738 110.5786 110.7303 108.2988 107.7486 109.2309 120.6035 110.6817 128.7147 120.603 110.6951 128.7017 118.5774 122.0655 119.3572 118.5705 122.0964 119.3331 119.1219 119.047 121.831 110.4201 104.7897 110.3297 111.1503 108.9623 111.1493 110.4225 110.3275 104.7903 108.963 111.1506 111.1475</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="91">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">24 24 19 19 19 25 25 20 20 20 14 14 27 27 13 13 27 27 5 5 6 6 11 11 12 12 26 26 10 10 12 12 26 26 10 10 11 11 26 26 9 9 19 19 9 9 13 13 9 9 20 20 9 9 14 14 9 9 16 16 9 9 15 15 7 7 7 10 10 10 7 7 7 11 11 11 12 12 28 28 12 12 29 29 15 15 36 36 16 16 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">19 19 24 24 24 20 20 25 25 25 13 13 13 13 14 14 14 14 23 23 23 23 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 19 19 19 19 14 14 14 14 20 20 20 20 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">3 10 38 39 40 4 11 41 42 43 10 17 10 17 11 18 11 18 21 22 21 22 13 19 13 19 13 19 14 20 14 20 14 20 15 16 15 16 15 16 7 17 7 17 1 3 1 3 7 18 7 18 2 4 2 4 21 28 21 28 22 29 22 29 30 31 32 30 31 32 33 34 35 33 34 35 23 36 23 36 23 37 23 37 8 22 8 22 8 21 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">0.1711 -179.9172 -60.8955 179.336 59.6155 -0.2024 179.9611 60.8264 -59.6856 -179.4033 -12.2102 166.7881 -179.8554 -0.8571 12.2026 -166.7953 179.8478 0.8499 -0.0263 179.977 179.9961 -0.0006 22.8718 -159.2879 -100.9414 76.899 142.2607 -39.8989 -22.879 159.2759 100.944 -76.9012 -142.2695 39.8853 -117.8969 62.1116 117.5774 -62.4142 -0.1534 179.855 -6.9297 174.2296 175.3061 -3.5347 6.1826 -173.9148 -175.9971 3.9055 6.9434 -174.216 -175.2865 3.5541 -6.2967 173.8836 175.8777 -3.942 -179.9848 0.0143 0.0068 -179.994 179.9829 -0.0248 -0.0088 179.9835 65.8335 -53.2569 -174.4526 -115.2793 125.6304 4.4346 -66.0142 174.3005 53.0836 115.0988 -4.5865 -125.8034 0.0002 -179.9982 -179.999 0.0026 0.0036 179.9999 -179.9887 0.0075 179.9978 -0.0056 -0.0037 179.9928 180.0003 0.0037 0.0039</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.4286"
                                 y3="3.0678"
                                 z3="-1.4304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.4273"
                                 y3="-3.0624"
                                 z3="-1.4312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.0191"
                                 y3="2.9902"
                                 z3="0.4045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.0324"
                                 y3="-2.9957"
                                 z3="0.4151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.4333"
                                 y3="-0.0012"
                                 z3="-0.4459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.0185"
                                 y3="-0.0016"
                                 z3="1.7098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.2851"
                                 y3="0.0024"
                                 z3="1.0709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.6287"
                                 y3="-0.0020"
                                 z3="0.5170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.9698"
                                 y3="-0.0005"
                                 z3="-0.5589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.6079"
                                 y3="1.2797"
                                 z3="-0.0049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.6095"
                                 y3="-1.2766"
                                 z3="-0.0031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.5051"
                                 y3="-0.0012"
                                 z3="-0.2754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.7248"
                                 y3="1.2311"
                                 z3="0.7566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.7321"
                                 y3="-1.2263"
                                 z3="0.7487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.4075"
                                 y3="-0.0024"
                                 z3="-1.3321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.9519"
                                 y3="-0.0010"
                                 z3="1.0404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.4547"
                                 y3="2.4223"
                                 z3="1.3159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.4688"
                                 y3="-2.4180"
                                 z3="1.2977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.9089"
                                 y3="2.5422"
                                 z3="-0.2949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.9140"
                                 y3="-2.5416"
                                 z3="-0.2906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.7773"
                                 y3="-0.0032"
                                 z3="-1.0691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.3217"
                                 y3="-0.0019"
                                 z3="1.3034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.2344"
                                 y3="-0.0031"
                                 z3="0.2487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.8467"
                                 y3="4.3074"
                                 z3="-1.8470">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.8487"
                                 y3="-4.3044"
                                 z3="-1.8454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.1432"
                                 y3="-0.0010"
                                 z3="-1.6445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.1259"
                                 y3="0.0031"
                                 z3="1.6376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.0653"
                                 y3="-0.0025"
                                 z3="-2.3632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.2583"
                                 y3="0.0000"
                                 z3="1.8768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.4773"
                                 y3="2.3720"
                                 z3="2.4097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.4868"
                                 y3="2.4395"
                                 z3="0.9496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.9923"
                                 y3="3.3740"
                                 z3="1.0391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.4973"
                                 y3="-2.3734"
                                 z3="2.3917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.0088"
                                 y3="-3.3702"
                                 z3="1.0187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.4990"
                                 y3="-2.4294"
                                 z3="0.9258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.4591"
                                 y3="-0.0037"
                                 z3="-1.9157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.6413"
                                 y3="-0.0013"
                                 z3="2.3424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.0008"
                                 y3="5.0741"
                                 z3="-1.0817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.3447"
                                 y3="4.6245"
                                 z3="-2.7671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.2199"
                                 y3="4.1749"
                                 z3="-2.0526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.0132"
                                 y3="-5.0716"
                                 z3="-1.0827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.2202"
                                 y3="-4.1772"
                                 z3="-2.0422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.3412"
                                 y3="-4.6172"
                                 z3="-2.7700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 18 N 2 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.19169999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-5-7-12(8-6-11)19(22)23/h5-8,15,18H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,24,25,15,16,21,22,13,14,12,23,10,11,9,19,20,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(20,21)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:43OOO1O1O1O1NNCC3C3C3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s9;s9;s7s10;s7s11;s12;s12;s13;s14;s1s3s10;s2s4s11;s15;s16;s8s21s22;s1;s2;s9;s7;s15;s16;s17;s17;s17;s18;s18;s18;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 6.130200 0.000000 2.315075 6.479721 0.000000 6.490091 2.314955 5.985924 0.000000 7.581139 7.576912 6.276967 6.291441 0.000000 7.800460 7.796327 6.002673 6.012693 2.195245 0.000000 4.370328 4.370918 4.476359 4.471994 8.849361 8.328144 0.000000 7.064483 7.059509 5.528830 5.540621 1.254814 1.254877 7.933162 0.000000 3.222495 3.216434 3.282721 3.286125 6.404097 6.403650 2.831408 5.700944 0.000000 2.293796 4.573924 2.370170 4.575767 7.170334 6.963555 2.366821 6.388295 1.533949 0.000000 4.576431 2.293850 4.571771 2.370114 7.171035 6.963479 2.365788 6.388290 1.531849 2.556301 0.000000 3.806834 3.800130 3.112157 3.119732 4.931148 4.930700 4.022207 4.199045 1.501900 2.485688 2.484417 0.000000 3.136331 4.990403 3.246416 5.023094 8.337815 7.898534 1.386515 7.460021 2.515433 1.352668 2.847735 3.607747 0.000000 4.988676 3.134602 5.025705 3.245065 8.342763 7.905403 1.385397 7.465519 2.513584 2.848118 1.352022 3.609586 2.457424 0.000000 4.180820 4.172471 3.742542 3.753114 4.122186 4.721491 5.272089 3.714203 2.499879 3.535234 3.534419 1.389583 4.791669 4.792071 0.000000 4.603169 4.597996 3.208502 3.213732 4.721444 4.121327 4.237111 3.713867 2.500138 3.047199 3.045787 1.389590 3.888025 3.893367 2.415850 0.000000 3.473315 6.460561 3.599515 6.471345 9.379437 8.821880 2.438177 8.476841 3.944561 2.541794 4.338938 4.907709 1.504835 3.762466 6.044176 5.036507 0.000000 6.457472 3.468410 6.476640 3.594658 9.387675 8.834199 2.437934 8.486227 3.941608 4.339666 2.540053 4.909934 3.763277 1.504751 6.043945 5.044867 4.840355 0.000000 1.354881 5.742078 1.217213 5.651609 6.834851 6.754540 3.736619 6.147939 2.557094 1.471940 3.893484 2.910096 2.474293 4.314482 3.593951 3.422495 3.014988 5.804571 0.000000 5.747115 1.354872 5.646665 1.217143 6.838565 6.756312 3.734666 6.150066 2.555834 3.894285 1.471938 2.909933 4.313802 2.472983 3.594666 3.421665 5.803129 3.010810 5.083804 0.000000 5.220266 5.212339 4.353366 4.364896 2.728135 3.570051 6.429022 2.437908 3.781676 4.691304 4.690620 2.406835 5.927038 5.929069 1.394820 2.789638 7.099937 7.102589 4.546044 4.547003 0.000000 5.564303 5.558750 3.903848 3.910716 3.569609 2.727250 5.611620 2.437350 3.781816 4.335424 4.334298 2.406792 5.223643 5.229507 2.789556 1.394820 6.264479 6.274350 4.411778 4.411425 2.415850 0.000000 5.830384 5.823472 4.423729 4.433433 2.306000 2.306042 6.571143 1.419880 4.281066 5.015751 5.014835 2.779166 6.106822 6.111083 2.415883 2.415906 7.194827 7.201738 4.892953 4.893266 1.394825 1.394781 0.000000 1.431353 7.404319 2.736638 7.688657 7.743740 8.100548 5.743950 7.357950 4.498039 3.624876 5.929830 4.781352 4.446303 6.396423 4.890901 5.489476 4.512117 7.873725 2.351343 7.023938 5.685049 6.207564 6.295057 0.000000 7.406608 1.431399 7.678638 2.736586 7.742070 8.097998 5.743638 7.354828 4.493696 5.928406 3.624977 4.776526 6.397806 4.444238 4.884784 5.485367 7.876138 4.505830 7.020228 2.351410 5.678982 6.203054 6.289526 8.611800 0.000000 3.089470 3.081944 3.795956 3.800534 6.684833 7.015545 3.458489 6.163352 1.099361 2.131766 2.130442 2.142738 3.128068 3.123039 2.569760 3.405603 4.469830 4.461709 2.888630 2.887945 3.962501 4.549247 4.769444 4.323335 4.318141 0.000000 5.106901 5.108548 5.225812 5.219583 9.783624 9.144686 1.013950 8.826029 3.845204 3.266166 3.265241 5.010564 2.060880 2.060157 6.279941 5.112799 2.531112 2.531608 4.531079 4.528770 7.414879 6.456257 7.490200 6.436038 6.436294 4.434940 0.000000 4.064037 4.055202 4.218097 4.228846 4.770269 5.676013 5.542477 4.581852 2.719767 3.788352 3.787870 2.161651 5.061598 5.059828 1.086401 3.405489 6.312355 6.308319 3.827640 3.828881 2.146075 3.875887 3.395146 4.743147 4.736861 2.322500 6.554006 0.000000 4.816077 4.812734 3.344535 3.345937 5.672351 4.763129 3.633891 4.577058 2.727795 2.942980 2.941498 2.166305 3.416042 3.423290 3.408476 1.086576 4.468614 4.480330 3.541386 3.540006 3.876042 2.141591 3.392328 5.800121 5.797248 3.789955 4.390722 4.316116 0.000000 4.407684 6.963312 4.045015 6.682662 9.653254 8.848867 2.728430 8.655947 4.552900 3.243157 4.756318 5.357364 2.144912 4.032618 6.595462 5.208063 1.095189 4.917389 3.733699 6.164868 7.540799 6.362995 7.440292 5.365196 8.342046 5.245540 2.574589 7.003859 4.457025 0.000000 3.925780 6.730502 4.534396 7.047607 10.310811 9.843150 2.719973 9.446714 4.538553 3.247194 4.795403 5.690053 2.145256 4.069081 6.775825 5.961857 1.095309 4.975219 3.789551 6.254147 7.925218 7.241635 8.128621 4.955840 8.156469 4.885187 2.557272 6.911138 5.415426 1.776384 0.000000 2.938936 7.069572 3.064301 7.051487 9.197170 8.718798 3.384439 8.351623 4.246335 2.718932 4.962499 5.035046 2.177931 4.616795 6.031659 5.191083 1.093693 5.817318 2.609981 6.409505 7.009870 6.301202 7.127505 3.715428 8.477806 4.691642 3.606413 6.280168 4.759414 1.765722 1.764888 0.000000 6.963808 4.401612 6.694404 4.037293 9.666174 8.866187 2.726530 8.670058 4.552466 4.760112 3.240652 5.362831 4.032707 2.144952 6.598893 5.220122 4.915069 1.095280 6.170961 3.727796 7.547555 6.377238 7.451614 8.344180 5.356945 5.240322 2.571295 7.003396 4.472436 4.745476 5.120817 5.925973 0.000000 7.067034 2.932216 7.054802 3.059990 9.206751 8.732848 3.384302 8.362289 4.242785 4.963048 2.717587 5.037097 4.617501 2.178479 6.030924 5.199916 5.817234 1.093675 6.410273 2.605577 7.012457 6.311951 7.134971 8.475403 3.706997 4.682372 3.606952 6.275105 4.771638 5.926823 5.995154 6.744251 1.765608 0.000000 6.722964 3.923198 7.050767 4.531228 10.316409 9.853511 2.721812 9.453798 4.534219 4.793963 3.246693 5.690347 4.071323 2.144936 6.773122 5.968465 4.978125 1.095332 6.252658 3.787406 7.925315 7.249640 8.133319 8.149367 4.951754 4.874932 2.561819 6.904259 5.425706 5.128282 4.868973 5.996869 1.776345 1.764775 0.000000 5.793034 5.785092 5.142435 5.155120 2.461257 3.946642 7.375910 2.699258 4.632070 5.565318 5.564982 3.378862 6.848835 6.850163 2.132992 3.876156 8.008080 8.009406 5.309239 5.310922 1.087006 3.414130 2.176033 6.093457 6.087537 4.610284 8.376050 2.435269 4.962680 8.512736 8.792980 7.858770 8.518255 7.859883 8.791445 0.000000 6.341725 6.337499 4.447725 4.453043 3.945869 2.459931 6.061266 2.698489 4.632233 5.020605 5.019667 3.378791 5.729625 5.737067 3.876108 2.132903 6.639936 6.653207 5.101829 5.101566 3.414210 1.087044 2.176086 6.948533 6.945102 5.497073 6.803805 4.962504 2.428060 6.563105 7.662063 6.695423 6.581162 6.710089 7.673742 4.335922 0.000000 2.080828 8.155163 2.741380 8.264374 8.219523 8.353872 5.964382 7.746864 5.101553 3.990682 6.470339 5.355047 4.595669 6.785485 5.624363 5.837207 4.336145 8.239183 2.652926 7.657170 6.328758 6.518703 6.744245 1.094194 9.410772 5.108196 6.547968 5.628755 6.007041 5.062042 4.818661 3.369600 8.588497 8.930283 8.518801 6.809575 7.123836 0.000000 2.053563 7.802556 3.806205 8.361577 8.527975 9.051726 6.313415 8.238405 5.138806 4.345884 6.521717 5.570227 5.082942 6.965457 5.571538 6.416126 5.096339 8.404237 3.261544 7.594178 6.425706 7.170428 7.174809 1.093225 8.990039 4.764041 6.963749 5.232625 6.746956 6.034981 5.334874 4.331916 8.956423 9.000930 8.564148 6.724702 7.961985 1.777915 0.000000 2.080951 7.448350 2.738243 7.587536 6.870286 7.390898 6.281006 6.594456 4.591350 3.989500 6.104589 4.547482 5.022830 6.762732 4.402198 5.247915 5.284041 8.264221 2.651303 7.035748 4.996407 5.755515 5.642595 1.094287 8.548881 4.411658 7.064522 4.273388 5.733363 6.068926 5.846182 4.529711 8.743547 8.762758 8.646136 5.288843 6.528388 1.800366 1.777814 0.000000 8.157407 2.080821 8.257882 2.741302 8.226289 8.359687 5.961963 7.751833 5.098265 6.469492 3.990380 5.354057 6.785030 4.592927 5.623058 5.837821 8.238491 4.328726 7.655159 2.652954 6.329041 6.520498 6.745697 9.411563 1.094243 5.103284 6.545343 5.626332 6.008035 8.583462 8.521312 8.930119 5.051979 3.360515 4.813117 6.810210 7.127035 10.145708 9.846901 9.378646 0.000000 7.455392 2.080951 7.577284 2.738261 6.867573 7.384905 6.280731 6.589133 4.589238 6.104941 3.989889 4.543317 6.764319 5.021256 4.398054 5.241990 8.266506 5.278109 7.034079 2.651358 4.990788 5.748258 5.635311 8.553643 1.094284 4.411085 7.064306 4.271458 5.727915 8.739733 8.653753 8.765568 6.060773 4.521814 5.842489 5.284371 6.521088 9.380829 8.969075 8.352106 1.800519 0.000000 7.801371 2.053583 8.348529 3.806190 8.520725 9.045339 6.314425 8.230683 5.132331 6.518461 4.345955 5.562311 6.968061 5.080753 5.560511 6.409895 8.409282 5.090122 7.587490 3.261601 6.414367 7.163129 7.165095 8.985819 1.093291 4.755550 6.966252 5.220362 6.743121 8.957741 8.574803 9.005257 6.027151 4.323210 5.330770 6.712458 7.956348 9.843146 9.241701 8.958388 1.777933 1.777994 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2529650 0.1782729 0.1264742</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-18.76696 -14.19813 -14.03557 -10.03114 -10.03107 -9.95698 -9.95677 -9.95485 -9.95214 -9.95211 -9.92907 -9.92037 -9.92022 -9.91651 -9.91300 -9.91164 -9.91155 -9.90894 -9.90612 -9.90579 -1.12797 -1.04196 -1.04184 -0.96219 -0.96215 -0.95717 -0.90071 -0.81757 -0.77488 -0.75871 -0.73394 -0.69734 -0.69582 -0.68666 -0.67632 -0.64667 -0.64086 -0.58981 -0.58287 -0.56848 -0.56193 -0.52778 -0.51932 -0.50499 -0.48809 -0.48283 -0.47375 -0.45633 -0.45173 -0.44613 -0.44376 -0.44047 -0.42757 -0.42647 -0.41929 -0.41471 -0.41022 -0.40594 -0.40031 -0.39381 -0.39021 -0.38270 -0.38142 -0.37833 -0.36872 -0.36126 -0.36027 -0.34981 -0.34145 -0.33342 -0.32628 -0.31885 -0.31163 -0.30784 -0.30708 -0.27231 -0.27135 -0.25995 -0.25375 -0.24433 -0.24350 -0.24167 -0.22804 -0.22331 -0.21785 -0.16538</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="195">-0.11563 -0.05292 -0.05240 -0.04049 -0.03222 -0.01789 0.02191 0.03652 0.05495 0.05786 0.07921 0.08350 0.08439 0.08924 0.09189 0.10234 0.11508 0.12342 0.13324 0.13622 0.13764 0.14255 0.15173 0.15515 0.15731 0.15958 0.16263 0.16446 0.16891 0.16905 0.17175 0.17388 0.18281 0.18610 0.18798 0.19827 0.20533 0.21623 0.21742 0.22228 0.23056 0.23438 0.23555 0.23962 0.24449 0.25135 0.25238 0.26135 0.26845 0.27361 0.27961 0.28254 0.29270 0.29702 0.30722 0.30912 0.31178 0.31963 0.32006 0.32785 0.33013 0.33214 0.33787 0.34538 0.35237 0.36113 0.36861 0.37521 0.37897 0.39345 0.39684 0.40865 0.41831 0.42090 0.43122 0.43548 0.44110 0.45580 0.46161 0.46307 0.48034 0.48452 0.48703 0.49683 0.50448 0.50781 0.52828 0.53354 0.54525 0.55525 0.55555 0.55846 0.56696 0.57354 0.57865 0.58385 0.59316 0.60711 0.61835 0.63734 0.64882 0.66992 0.67437 0.67753 0.69310 0.69528 0.71372 0.71658 0.73542 0.73882 0.74080 0.74938 0.75089 0.77464 0.79073 0.80874 0.82750 0.83372 0.84468 0.84978 0.85250 0.85986 0.86840 0.87544 0.88618 0.90306 0.90923 0.91072 0.91493 0.93340 0.94126 0.95080 0.97576 0.99274 1.02828 1.03353 1.03606 1.04500 1.05403 1.06032 1.07267 1.07625 1.08439 1.08916 1.09461 1.11314 1.12001 1.12592 1.13830 1.16680 1.19589 1.21845 1.22511 1.22680 1.25328 1.28299 1.31559 1.32428 1.35158 1.39678 1.40841 1.45237 1.50015 1.54583 1.57641 1.71000 1.72462 1.76239 1.78244 1.80190 22.29452 22.39990 22.45851 22.50744 22.50863 22.56890 22.57552 22.58175 22.58558 22.61312 22.62873 22.66193 22.70287 22.73537 22.76254 22.79994 22.81059 31.36859 31.51686 41.48211 41.51180 41.51681 41.55257 41.56123 41.59907</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="286">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7101.6276 -3490.5350 -1142.5258 0.5691 -270.6453 -0.1992 0.2191 -10.4031 -0.2197 -1593.4463 -1228.4515 -762.7442 0.3117 18.4740 -0.2840</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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                                 z3="-1.907066">
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                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.86734"
                                 y3="-2.289848"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.95228"
                                 y3="3.702558"
                                 z3="-0.416602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.953598"
                                 y3="-3.700543"
                                 z3="-0.416914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="5.424976"
                                 y3="-0.005664"
                                 z3="-0.104636">
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                                 id="a39"
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                                 id="a40"
                                 x3="-0.005804"
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                                 z3="-2.156102">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 18 N 2 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.19169999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-5-7-12(8-6-11)19(22)23/h5-8,15,18H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,24,25,15,16,21,22,13,14,12,23,10,11,9,19,20,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(20,21)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:43OOO1O1O1O1NNCC3C3C3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s9;s9;s7s10;s7s11;s12;s12;s13;s14;s1s3s10;s2s4s11;s15;s16;s8s21s22;s1;s2;s9;s7;s15;s16;s17;s17;s17;s18;s18;s18;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 2.332092 2.332482 3.962210 3.962669 6.766092 7.112501 3.756030 6.245597 1.100314 2.155729 2.155791 2.138434 3.343964 3.343989 2.585880 3.443929 4.704953 4.704925 2.710872 2.711266 3.992007 4.599944 4.792902 3.714099 3.714696 0.000000 5.672850 5.672874 5.004958 5.004209 9.199450 8.264330 1.021455 8.118558 3.862517 3.304314 3.304289 4.664119 2.079410 2.079427 6.067553 4.398010 2.524430 2.524617 4.568474 4.568215 7.026531 5.631607 6.821034 6.979105 6.978829 4.770332 0.000000 3.003899 2.997059 5.093882 5.085882 4.852021 5.779121 5.543419 4.664616 2.751944 3.834524 3.830610 2.168022 5.097907 5.094964 1.094106 3.430885 6.376874 6.372184 3.945967 3.938920 2.173597 3.925060 3.422117 3.897955 3.890362 2.305191 6.549840 0.000000 4.634886 4.642714 4.861307 4.869853 5.772171 4.837051 2.860732 4.655007 2.775297 3.002144 3.007102 2.181510 3.001094 3.005794 3.437834 1.095102 4.036514 4.043186 4.069604 4.077056 3.925832 2.164003 3.416714 5.925934 5.935092 3.819807 3.468294 4.336028 0.000000 5.168634 7.068438 3.607485 7.110894 9.052102 8.067329 2.772688 7.986036 4.543626 3.280491 4.868246 5.039959 2.160799 4.156931 6.306632 4.662025 1.107956 5.066297 3.802680 6.336429 7.102075 5.675491 6.810621 6.103628 8.524109 5.397958 2.626903 6.843027 3.864056 0.000000 5.225326 6.910985 3.692640 6.833519 10.179678 9.429083 2.688547 9.190239 4.634733 3.339631 4.748113 5.610955 2.167056 3.974931 6.867212 5.605471 1.106958 4.769190 3.873417 6.133570 7.911755 6.833060 7.876291 6.164522 8.316107 5.282820 2.483951 7.171522 4.864814 1.788992 0.000000 4.050338 6.854680 2.101678 7.336962 9.218054 8.643586 3.376905 8.323659 4.273151 2.746291 4.956411 5.010508 2.158152 4.609908 6.076024 5.094447 1.097641 5.776039 2.651391 6.390075 7.031831 6.193914 7.063347 4.755672 8.318301 4.824074 3.596790 6.363524 4.600946 1.788005 1.797205 0.000000 7.067752 5.166735 7.112399 3.603980 9.046496 8.065726 2.774233 7.982546 4.542925 4.868647 3.279376 5.038312 4.158244 2.160802 6.301867 4.663686 5.068278 1.107966 6.336970 3.800259 7.096925 5.675738 6.807542 8.523639 6.101028 5.397125 2.629531 6.836907 3.870779 5.075470 5.088156 6.089858 0.000000 6.854155 4.049446 7.336883 2.100401 9.215103 8.645771 3.376902 8.323407 4.273163 4.956182 2.746144 5.010773 4.609692 2.158137 6.072469 5.099203 5.775625 1.097656 6.389741 2.650655 7.028582 6.197657 7.063246 8.317822 4.754279 4.823730 3.596824 6.357464 4.610484 6.088080 5.748212 6.675049 1.787771 0.000000 6.911900 5.225980 6.833981 3.693329 10.176568 9.428216 2.687541 9.188422 4.635260 4.748190 3.340348 5.610708 3.974293 2.167065 6.865033 5.606864 4.767900 1.106937 6.133940 3.874339 7.909224 6.833471 7.874859 8.317373 6.164862 5.283891 2.482070 7.168512 4.868833 5.083852 4.465967 5.748012 1.789033 1.797377 0.000000 4.956664 4.953297 6.717280 6.710211 2.432812 3.974415 7.173516 2.690490 4.762500 5.707501 5.704446 3.461293 6.797886 6.795269 2.193069 3.923488 7.948970 7.944461 5.767767 5.762305 1.093128 3.448241 2.168811 5.511271 5.507004 4.692858 8.086315 2.537254 5.018551 8.117951 8.895236 7.936239 8.111407 7.931179 8.891825 0.000000 6.076444 6.082851 6.534278 6.539327 3.972842 2.429684 5.367794 2.688886 4.766553 5.175407 5.177692 3.463243 5.396921 5.398905 3.923865 2.192842 6.221517 6.224702 5.844068 5.848409 3.448084 1.093205 2.168931 7.084343 7.092604 5.584903 5.866417 5.017956 2.522590 5.824492 7.157271 6.598940 5.826814 6.605094 7.158631 4.331710 0.000000 2.131492 6.387181 2.678710 8.109839 8.538014 9.149649 6.378736 8.263178 4.728501 4.090415 6.075727 5.279129 5.133101 6.783910 5.269229 6.275942 5.451044 8.236360 2.734174 6.896005 6.239955 7.118620 7.084086 1.103144 7.512585 4.231618 7.170372 4.809676 6.623426 6.240610 6.042330 4.685087 8.893907 8.646824 8.477843 6.584872 7.997421 0.000000 2.055837 5.723537 3.762240 7.762940 7.183965 8.152014 6.809545 7.116744 4.522848 4.429678 5.958463 4.670525 5.720396 6.942785 4.196677 5.791652 6.384955 8.412146 3.321505 6.524669 4.996842 6.407854 6.044956 1.099341 6.683747 3.873429 7.727730 3.581036 6.416172 7.064226 7.121078 5.790238 9.027085 8.665358 8.862308 5.119297 7.378594 1.816761 0.000000 2.130159 6.576565 2.662322 8.344984 7.183559 7.751094 6.419316 6.920025 4.670605 4.082209 6.181479 4.698837 5.150548 6.894135 4.558425 5.466591 5.470926 8.404059 2.723287 7.085461 5.213530 6.031319 5.901156 1.102881 7.757977 4.418372 7.219377 4.360301 5.935755 5.990991 6.314879 4.717066 8.874397 8.868137 8.810246 5.533451 6.837828 1.795538 1.816533 0.000000 6.389132 2.131523 8.110238 2.677514 8.537395 9.154064 6.377469 8.265399 4.729608 6.076092 4.089957 5.281191 6.783327 5.131582 5.267414 6.281548 8.235482 5.448250 6.896727 2.733664 6.238799 7.123912 7.086347 7.514672 1.103134 4.233153 7.168610 4.803960 6.631475 8.892962 8.475513 8.647106 6.236169 4.681357 6.041213 6.581446 8.004450 7.915662 7.254276 8.374183 0.000000 6.575594 2.130145 8.344806 2.663369 7.179690 7.755359 6.420104 6.920716 4.671264 6.181876 4.082766 4.700085 6.894728 5.151226 4.553167 5.473312 8.404618 5.471360 7.085267 2.723735 5.208831 6.037370 5.902072 7.756363 1.102886 4.418259 7.220212 4.349536 5.946245 8.875350 8.810251 8.868762 5.989377 4.717754 6.316655 5.524952 6.846604 8.371079 7.476904 8.448693 1.795541 0.000000 5.723870 2.055857 7.762836 3.762210 7.187000 8.160180 6.809680 7.122664 4.524195 5.959052 4.429933 4.674237 6.943057 5.720271 4.196604 5.799313 8.412248 6.384097 6.524880 3.321535 4.998381 6.416057 6.050543 6.683496 1.099345 3.873843 7.727671 3.575305 6.425514 9.028384 8.860645 8.665866 7.062190 5.788913 7.121225 5.118228 7.388526 7.251043 6.228219 7.479040 1.816760 1.816521 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2351287 0.1623979 0.1343069</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= 274 275 276 276 276 MxSgAt= 43 MxSgA2= 43.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 17391 NPrTT= 89832 LenC2= 15000 LenP2D= 46858.</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= 286 RedAO= T EigKep= 4.88D-04 NBF= 286</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</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= 276 277 277 277 278 MxSgAt= 43 MxSgA2= 43.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.22548836951</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.32834433676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102855967251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.14016533839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.188178998368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.49971346606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.359548127670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.65089590445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.151182438392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.51716479436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.133731110092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.78155207886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.264387284503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.80839176521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026839686350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.81049437355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002102608340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.81420079457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003706421021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.81436134978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000160555211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.81436648028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005130491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.81420774544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000158734835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.81420155428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006191164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.81420943883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007884553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.81420956568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000126849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.81420971760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000151923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.81420983391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.81420984638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.81420984702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.81420984704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.81420984705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-1217.81420985</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.214158616666e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.376484739722e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.680203988659e+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=854290197.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      268028 IEndB=      268028 NGot=  2818572288 MDV=  1976101900</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1976101900 LenY=  1976019663</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=  41041 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">-4.05166676e+00 5.41815855e-03 -7.96364799e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">8 8 8 8 8 8 7 7 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 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012303168 0.002054407 -0.018458933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012131216 -0.002002399 -0.018642488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041632652 0.034024456 0.020264015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041331460 -0.034235266 0.020591723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029282586 0.000014449 -0.044431597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010386551 0.000002198 0.051105682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021813182 0.000689554 0.012095905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000173443 -0.000040291 0.000470825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009967114 0.000730301 -0.001117915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003329927 -0.020838081 0.004457471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003359828 0.020191919 0.003724794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014229791 0.000005857 -0.009164171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001300304 0.010085072 -0.002366332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001630484 -0.010838829 -0.001475427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010534719 -0.000010789 -0.004017059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010951917 -0.000035685 0.011260259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001983616 -0.000935627 -0.000544777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001759180 0.000976199 -0.000286031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034809316 -0.041897955 0.003058581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034687030 0.042070969 0.002724615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004937820 -0.000035561 -0.019925782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007871493 -0.000005987 0.019314008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023228367 0.000086012 -0.005704451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007284413 0.023420761 -0.014189790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007223654 -0.023435094 -0.014192467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004943858 -0.000042040 -0.009897985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004033732 0.000009769 0.002847805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003858468 -0.000003455 -0.005087312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005163991 -0.000000791 0.001446628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001294977 0.000730406 0.007818942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007558109 0.000598098 -0.001643724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003245173 0.002334354 -0.002081495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001360448 -0.000776883 0.007776153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003280999 -0.002284540 -0.002129406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007545880 -0.000567450 -0.001686153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008048567 -0.000005137 0.000814424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007342394 -0.000008312 0.001979681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003167544 0.005205584 0.004794694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004427477 -0.001809163 -0.003815706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007068780 0.002192373 0.001648147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003120184 -0.005213947 0.004790998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007039213 -0.002245913 0.001694066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004349112 0.001846457 -0.003820413</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051105682</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014087991</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.87871234453</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.87896419832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000251853788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.87895464759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009550731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.87896669170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012044112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.87863045750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000336234197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.87859957423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000030883274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.87862999642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030422194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.87863196682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001970398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.87863214062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000173796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.87863215933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.87863215993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.87863216017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.87863216019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.87863216013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000056</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">-1217.87863216</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.212280145855e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.303133874854e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.644590250978e+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=854290197.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      268028 IEndB=      268028 NGot=  2818572288 MDV=  1976101900</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1976101900 LenY=  1976019663</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=  41041 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="286">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286</array>
                     <array dataType="xsd:string" dictRef="x:label" size="286">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="286">-18.807104 -18.807086 -18.792428 -18.792395 -18.756754 -18.756742 -14.203293 -14.067664 -10.030547 -10.030532 -9.985068 -9.985050 -9.968569 -9.951404 -9.951384 -9.936695 -9.933845 -9.933535 -9.933523 -9.931747 -9.930931 -9.926109 -9.923044 -9.911702 -9.911659 -1.101012 -1.005427 -1.005161 -0.945342 -0.925931 -0.925543 -0.917360 -0.812855 -0.772897 -0.764269 -0.728812 -0.699642 -0.690239 -0.681628 -0.662581 -0.647406 -0.638634 -0.597334 -0.586628 -0.572045 -0.567244 -0.530450 -0.516874 -0.498461 -0.491354 -0.460743 -0.457966 -0.457947 -0.449628 -0.443892 -0.438271 -0.433710 -0.423108 -0.422939 -0.417654 -0.411088 -0.407164 -0.406458 -0.401347 -0.395921 -0.395362 -0.382004 -0.380710 -0.368130 -0.363903 -0.363664 -0.354057 -0.350578 -0.342052 -0.339236 -0.336458 -0.330603 -0.320335 -0.309492 -0.300388 -0.262465 -0.259622 -0.257441 -0.257064 -0.249611 -0.245025 -0.238109 -0.230915 -0.230734 -0.223398 -0.198263 -0.131416 -0.100206 -0.059546 -0.056499 -0.039050 0.022706 0.025163 0.025962 0.045504 0.045990 0.062910 0.077162 0.083942 0.084669 0.087155 0.091493 0.100745 0.106476 0.117398 0.132876 0.134934 0.137862 0.142267 0.147574 0.150345 0.150858 0.152961 0.159755 0.164437 0.166038 0.169745 0.170822 0.174890 0.181499 0.184048 0.194559 0.194997 0.197290 0.207059 0.210018 0.214988 0.217321 0.219518 0.234517 0.235056 0.239393 0.239549 0.250945 0.254940 0.267402 0.269457 0.278279 0.279092 0.286211 0.290201 0.298961 0.302026 0.307721 0.311909 0.317245 0.317570 0.323609 0.330641 0.334757 0.339124 0.342154 0.342398 0.366387 0.366691 0.374258 0.382825 0.384679 0.396184 0.403272 0.404046 0.407021 0.408552 0.433718 0.437921 0.443147 0.453131 0.455960 0.465943 0.468628 0.481778 0.488293 0.490944 0.499073 0.504182 0.532655 0.535925 0.538306 0.553565 0.554885 0.555813 0.558945 0.579394 0.579487 0.601814 0.610203 0.632330 0.651180 0.663421 0.674074 0.675506 0.685384 0.693410 0.697298 0.727042 0.739327 0.743523 0.750225 0.751214 0.773435 0.786124 0.802602 0.813224 0.825217 0.829077 0.834163 0.842803 0.845674 0.858417 0.876989 0.889523 0.893760 0.897580 0.910354 0.921847 0.937083 0.945250 0.964002 0.998620 1.010218 1.021012 1.027580 1.037139 1.038719 1.052188 1.055870 1.056294 1.065644 1.071956 1.097368 1.098211 1.103918 1.111650 1.137937 1.172766 1.173757 1.180152 1.201066 1.236585 1.263093 1.271213 1.289127 1.297296 1.301557 1.343301 1.381625 1.411539 1.448083 1.484297 1.545821 1.573046 1.679670 1.681075 1.747220 1.753225 1.773015 22.270209 22.401258 22.425336 22.507297 22.507994 22.544359 22.561741 22.571333 22.577930 22.610794 22.626308 22.650350 22.711081 22.716305 22.729198 22.733749 22.776173 31.352254 31.493922 41.455939 41.517395 41.518956 41.560460 41.560740 41.562756</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="286">29.115946 29.115951 29.116655 29.117140 29.117075 29.117079 22.046867 22.044002 15.955929 15.956061 15.955953 15.956420 15.954594 15.958430 15.958432 15.954279 15.956035 15.953864 15.953478 15.954046 15.954030 15.953773 15.954068 15.954535 15.954604 2.494775 2.468792 2.475288 2.819224 2.759643 2.810350 1.905531 1.559700 1.602426 1.621725 1.818577 1.630788 1.606461 1.517944 1.688331 1.721160 1.610710 1.783185 1.630101 1.499102 1.691188 1.612634 1.751198 1.738608 2.048553 1.696857 1.525725 1.564326 1.575768 1.707761 1.603847 1.693812 1.328372 1.473259 1.217203 1.662773 1.794169 1.869531 1.621452 0.961916 1.215122 1.284845 1.409827 1.527814 1.319328 1.356032 1.382496 1.447447 1.497163 1.398701 1.307104 1.523447 1.539438 2.113778 2.012309 2.197738 2.025331 1.668353 2.295665 2.380709 1.417845 1.469912 2.459770 2.585150 2.425216 1.687530 2.419349 1.886905 2.100594 1.438401 1.872481 1.602033 1.823610 2.099390 2.072069 1.748094 2.436052 1.507886 1.211909 1.336190 1.378193 1.308373 1.807289 1.166247 1.832083 1.553036 1.262135 1.730428 1.594175 1.470344 1.324184 1.682363 1.825350 1.043230 1.589018 1.269232 1.076278 1.865813 1.433650 1.468162 1.727674 2.299432 1.842516 1.491984 1.996883 1.361412 1.586188 1.692097 1.699382 1.517532 1.284189 1.315299 1.580495 1.831453 1.456577 1.917508 1.428505 2.568955 1.882179 2.125890 1.469859 1.516357 1.860669 1.878529 2.068697 1.822789 1.955117 1.525731 1.735292 1.500655 1.609748 1.516027 1.653318 1.815500 2.164021 1.917437 1.896949 2.149921 1.870146 2.466418 1.843151 1.502835 2.072397 2.133154 2.329952 2.061676 1.850744 2.402832 2.375088 2.554022 2.047487 1.964431 2.212627 2.220138 2.020178 1.903515 2.542254 2.197273 2.475126 2.694510 2.225371 2.755075 2.239011 2.026762 3.207530 2.854767 2.251220 2.327698 2.107695 2.418419 2.643759 2.493594 2.324293 2.490318 2.568796 2.397145 2.513514 2.615127 2.413862 2.459906 2.560983 2.666133 2.588342 2.758648 2.490368 2.623231 2.776192 2.606970 2.858191 2.807850 2.779248 2.761163 2.795117 2.956824 2.843201 2.723728 2.703886 2.718950 2.816308 2.930852 2.802290 2.826714 2.948821 2.623290 2.578998 2.791865 2.554283 2.770595 2.613948 2.874777 2.680377 2.944978 2.977344 2.997313 2.883175 2.895920 2.860683 2.589293 2.707936 3.059393 2.792232 2.877358 2.686733 3.015891 3.421062 3.883340 3.198210 3.587129 3.240880 4.476689 3.842118 5.037828 5.102133 5.438120 5.358315 5.433314 57.410722 57.406860 57.411495 57.390576 57.391425 57.403259 57.407526 57.405523 57.404679 57.391161 57.389854 57.399802 57.409892 57.400369 57.399701 57.381289 57.389438 80.066612 80.071646 105.851892 105.848681 105.847537 105.840039 105.840359 105.838574</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.212280145855D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11124.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 10:40:26 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O O O O O N N 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.213409 -0.213625 -0.185039 -0.184978 -0.212458 -0.207916 -0.385471 0.034544 -0.467821 0.146227 0.145745 0.616267 0.161018 0.160292 -0.486470 -0.299591 -0.807016 -0.806893 0.027661 0.027444 -0.370742 -0.374416 0.368466 -0.526972 -0.527039 0.277870 0.301922 0.252015 0.252590 0.242413 0.239881 0.263882 0.242121 0.264031 0.240053 0.280089 0.281403 0.237735 0.239027 0.245226 0.237678 0.245293 0.238964</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">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>
                           <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">25  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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  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="286">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="286">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42  H  1S|2S|43  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="286">1.13240 0.85928 0.94875 0.90468 1.20944 1.14725 1.05752 0.41887 0.36095 0.25553 1.13240 0.85928 0.94874 0.90471 1.20997 1.14721 1.05701 0.41941 0.36096 0.25506 1.13251 0.85918 0.97147 0.86482 1.08710 1.06967 1.22454 0.39470 0.24020 0.43349 1.13251 0.85918 0.97147 0.86482 1.08668 1.06972 1.22494 0.39459 0.24024 0.43355 1.13276 0.85883 0.99063 0.93002 1.15910 1.04154 1.08610 0.34029 0.37412 0.30097 1.13276 0.85883 0.99067 0.92958 1.34513 1.04173 0.90000 0.44063 0.37431 0.20112 1.15911 0.83111 0.82077 0.77438 1.12068 0.97768 1.03091 0.40161 0.05076 0.23280 1.15967 0.83046 0.89505 0.64738 1.00399 0.95862 0.94375 0.16982 0.31464 0.05289 1.17422 0.81390 0.71144 0.74800 0.84976 0.84445 0.96284 0.00524 0.01244 0.25955 1.17425 0.81394 0.73573 0.45422 0.87059 0.86990 0.88040 0.13531 -0.08010 0.02226 1.17425 0.81394 0.73574 0.45414 0.87055 0.86987 0.88045 0.13539 -0.08014 0.02194 1.17448 0.81374 0.76152 0.41527 0.90743 0.72747 0.91806 -0.14443 0.21831 -0.36236 1.17445 0.81389 0.76351 0.37086 0.82388 0.83471 0.87485 0.13209 -0.07004 0.08930 1.17445 0.81389 0.76352 0.37073 0.82390 0.83473 0.87481 0.13201 -0.06980 0.08919 1.17439 0.81398 0.75467 0.57222 0.91463 0.74932 0.94845 0.05363 0.22366 0.19463 1.17436 0.81394 0.74977 0.57922 0.92841 0.75839 0.93175 0.07715 0.23648 0.11363 1.17414 0.81428 0.72031 0.73904 0.90705 0.92345 0.92167 0.18547 0.20705 0.22626 1.17414 0.81428 0.72032 0.73900 0.90697 0.92339 0.92183 0.18528 0.20686 0.22656 1.17460 0.81372 0.79437 0.30766 0.75538 0.90221 0.79156 0.15528 0.08667 0.11123 1.17460 0.81372 0.79437 0.30774 0.75531 0.90221 0.79162 0.15553 0.08668 0.11089 1.17438 0.81401 0.75322 0.57099 0.95115 0.74146 0.92303 0.13935 0.22554 0.08141 1.17438 0.81402 0.75369 0.56728 0.92035 0.74304 0.95258 0.08612 0.22004 0.14239 1.17439 0.81400 0.76737 0.37579 0.77748 0.84694 0.94962 -0.08530 0.22675 -0.22674 1.17437 0.81431 0.75178 0.66783 0.96501 0.79389 0.86987 0.19851 0.10205 0.15782 1.17437 0.81431 0.75178 0.66784 0.96523 0.79386 0.86968 0.19864 0.10205 0.15774 0.50957 0.19378 0.49718 0.19021 0.51374 0.24031 0.51616 0.24075 0.50461 0.25618 0.50633 0.26594 0.49755 0.17558 0.50458 0.25603 0.49752 0.17558 0.50636 0.26614 0.50756 0.21051 0.50739 0.21184 0.50992 0.24905 0.51338 0.25941 0.50952 0.24606 0.50992 0.24901 0.50953 0.24606 0.51338 0.25943</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="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O O O O O N N 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.294669 -0.294752 -0.277688 -0.277702 -0.214356 -0.214759 -0.399807 0.023725 -0.381846 0.123500 0.123872 0.570518 0.192500 0.192555 -0.399585 -0.363101 -0.818713 -0.818617 0.107321 0.107342 -0.374540 -0.373883 0.379693 -0.495449 -0.495490 0.296652 0.312617 0.245957 0.243083 0.239217 0.227731 0.326864 0.239392 0.326900 0.227499 0.281929 0.280767 0.241025 0.227211 0.244417 0.241074 0.244412 0.227184</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.67922320e+00 9.14446451e-04 -8.79021864e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.8099 0.0023 -0.2234</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.8136</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-171.6227 -154.5033 -121.9091</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0319 -21.6821 0.0217</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-22.2777 -5.1583 27.4359 0.0319 -21.6821 0.0217</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-188.1331 -0.1630 -19.4894 76.5212 0.1134 5.4092 -23.8977 -0.0589 -40.1990 -0.0647</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6987.5735 -3885.2558 -1870.8078 1.3317 -385.7659 0.8929 -0.6260 -119.9499 -0.3067 -1637.8460 -1296.7702 -739.5382 -0.1502 -12.0151 0.2260</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">-1217.8786322</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.675E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.008E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-16.5629039,-3.8350437,20.3979476,0.0236983,-16.1201062,0.0161332</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H18N2O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.6792232 0.0009144 -0.0879022</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.86376731"
                        y3="2.29160162"
                        z3="-1.90706571">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000062391 -0.000067363 0.000152366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000036274 0.000075832 0.000198073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000048345 0.000026864 0.000012158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000018888 -0.000068672 0.000000510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000024693 0.000017574 0.000014352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000017848 0.000016147 -0.000031759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000088464 -0.000024383 0.000039191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000040392 -0.000047630 0.000022117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000063171 -0.000038247 0.000042776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000096734 0.000057758 -0.000064905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000031631 -0.000050415 -0.000088243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000130773 0.000004346 -0.000014375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000027615 0.000060638 -0.000011648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000008740 -0.000042903 0.000036721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000026109 -0.000002331 -0.000027459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000019602 -0.000003887 0.000015197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000021910 -0.000001872 -0.000002460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000020854 0.000006204 0.000033041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000171341 -0.000047085 -0.000108645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000059952 0.000100328 -0.000201246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000019120 0.000000974 0.000022934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006293 0.000003948 -0.000013256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000008714 0.000011789 -0.000002672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000008640 0.000141849 -0.000058976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000821 -0.000140389 -0.000056642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000004601 -0.000006118 0.000019929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000010783 -0.000000505 -0.000000891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000433 -0.000001573 0.000002065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000005811 -0.000002078 0.000001299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000019766 -0.000012455 0.000014408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000010129 -0.000002055 -0.000017866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000026111 0.000003387 0.000003890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000023921 0.000020966 0.000014904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000014426 0.000011450 0.000010388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000017646 0.000002530 -0.000013395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000006035 -0.000000532 -0.000009393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000009845 -0.000000885 0.000004976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000000366 -0.000020456 0.000017918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000007313 -0.000028892 0.000007952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000008466 -0.000026830 0.000005912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000002552 0.000021324 0.000018903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000007319 0.000024860 0.000003217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000006965 0.000028786 0.000008632</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.86733973"
                        y3="-2.289848"
                        z3="-1.90930492"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.95228037"
                        y3="3.70255831"
                        z3="-0.41660212"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.95359795"
                        y3="-3.70054345"
                        z3="-0.41691355"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.42497622"
                        y3="-0.00566386"
                        z3="-0.10463628"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.893602"
                        y3="0.00059315"
                        z3="2.11315371"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.79423568"
                        y3="0.00072048"
                        z3="1.79163243"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.5665652"
                        y3="-0.00195505"
                        z3="0.86216185"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.11125898"
                        y3="0.00097944"
                        z3="-0.49867699"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.79518486"
                        y3="1.27604365"
                        z3="0.02656259"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.79551454"
                        y3="-1.27422473"
                        z3="0.02611811"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.38853036"
                        y3="0.00048028"
                        z3="-0.1377147"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.54719956"
                        y3="1.24367162"
                        z3="1.18738927"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.54736073"
                        y3="-1.24210342"
                        z3="1.18699992"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.37375497"
                        y3="-0.00292908"
                        z3="-1.15732924"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.80672249"
                        y3="0.00324253"
                        z3="1.21985143"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.18392835"
                        y3="2.40927028"
                        z3="1.90989664"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.18401229"
                        y3="-2.4079837"
                        z3="1.90909516"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.58195827"
                        y3="2.53296418"
                        z3="-0.7181176"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.58310632"
                        y3="-2.53111768"
                        z3="-0.71882393"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.74560179"
                        y3="-0.00374229"
                        z3="-0.84260555"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.17208643"
                        y3="0.00245192"
                        z3="1.55881031"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.1267721"
                        y3="-0.00108572"
                        z3="0.5174136"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.59339098"
                        y3="3.48997477"
                        z3="-2.7308056"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.59905985"
                        y3="-3.4883015"
                        z3="-2.73363302"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.17443923"
                        y3="0.00116447"
                        z3="-1.59717597"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.35350783"
                        y3="0.00062159"
                        z3="2.64637527"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.04987513"
                        y3="-0.00495248"
                        z3="-2.2023969"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.05747973"
                        y3="0.00616393"
                        z3="2.01852294"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.72307387"
                        y3="2.53716272"
                        z3="2.90930781"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.26692628"
                        y3="2.23425645"
                        z3="2.05768519"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.04219828"
                        y3="3.3385092"
                        z3="1.34311312"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.72082694"
                        y3="-2.53830633"
                        z3="2.90712532"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.04466168"
                        y3="-3.3365391"
                        z3="1.34057465"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.26637811"
                        y3="-2.23170992"
                        z3="2.05982909"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.51837566"
                        y3="-0.00632677"
                        z3="-1.61574422"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.5127055"
                        y3="0.00454342"
                        z3="2.59759439"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.53943588"
                        y3="3.95844026"
                        z3="-3.05090918"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.02463163"
                        y3="3.1149516"
                        z3="-3.59360357"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.00580418"
                        y3="4.22536905"
                        z3="-2.15610185"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.54588269"
                        y3="-3.95721941"
                        z3="-3.05072589"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.0094005"
                        y3="-4.22332246"
                        z3="-2.16056871"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.0330847"
                        y3="-3.11325995"
                        z3="-3.59825729"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.19169999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-5-7-12(8-6-11)19(22)23/h5-8,15,18H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,24,25,15,16,21,22,13,14,12,23,10,11,9,19,20,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(20,21)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:43OOO1O1O1O1NNCC3C3C3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s9;s9;s7s10;s7s11;s12;s12;s13;s14;s1s3s10;s2s4s11;s15;s16;s8s21s22;s1;s2;s9;s7;s15;s16;s17;s17;s17;s18;s18;s18;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2154</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000152434</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H18N2O6)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.86377"
                        y3="2.2916"
                        z3="-1.90707"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.86734"
                        y3="-2.28985"
                        z3="-1.90931"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.95228"
                        y3="3.70256"
                        z3="-0.4166"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.9536"
                        y3="-3.70054"
                        z3="-0.41691"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.42498"
                        y3="-0.00566"
                        z3="-0.10464"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.8936"
                        y3="0.00059"
                        z3="2.11315"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.79424"
                        y3="0.00072"
                        z3="1.79163"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.56657"
                        y3="-0.00196"
                        z3="0.86216"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.11126"
                        y3="0.00098"
                        z3="-0.49868"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.79519"
                        y3="1.27604"
                        z3="0.02656"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.79552"
                        y3="-1.27423"
                        z3="0.02612"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.38853"
                        y3="0.00048"
                        z3="-0.13772"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.5472"
                        y3="1.24367"
                        z3="1.18739"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.54736"
                        y3="-1.2421"
                        z3="1.1870"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.37376"
                        y3="-0.00293"
                        z3="-1.15733"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.80672"
                        y3="0.00324"
                        z3="1.21985"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.18393"
                        y3="2.40927"
                        z3="1.9099"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.18401"
                        y3="-2.40798"
                        z3="1.9091"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.58196"
                        y3="2.53296"
                        z3="-0.71812"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.58311"
                        y3="-2.53112"
                        z3="-0.71882"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.7456"
                        y3="-0.00374"
                        z3="-0.84261"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.17209"
                        y3="0.00245"
                        z3="1.55881"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.12677"
                        y3="-0.00109"
                        z3="0.51741"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.59339"
                        y3="3.48998"
                        z3="-2.73081"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.59906"
                        y3="-3.4883"
                        z3="-2.73363"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.17444"
                        y3="0.00116"
                        z3="-1.59718"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.35351"
                        y3="0.00062"
                        z3="2.64638"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.04988"
                        y3="-0.00495"
                        z3="-2.2024"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.05748"
                        y3="0.00616"
                        z3="2.01852"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.72307"
                        y3="2.53716"
                        z3="2.90931"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.26693"
                        y3="2.23426"
                        z3="2.05769"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.0422"
                        y3="3.33851"
                        z3="1.34311"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.72083"
                        y3="-2.53831"
                        z3="2.90713"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.04466"
                        y3="-3.33654"
                        z3="1.34058"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.26638"
                        y3="-2.23171"
                        z3="2.05983"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.51838"
                        y3="-0.00633"
                        z3="-1.61574"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.51271"
                        y3="0.00454"
                        z3="2.59759"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.53944"
                        y3="3.95844"
                        z3="-3.05091"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.02463"
                        y3="3.11495"
                        z3="-3.5936"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.0058"
                        y3="4.22537"
                        z3="-2.1561"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.54588"
                        y3="-3.95722"
                        z3="-3.05073"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.0094"
                        y3="-4.22332"
                        z3="-2.16057"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.03309"
                        y3="-3.11326"
                        z3="-3.59826"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
               </bondArray>
               <formula concise="C 17 H 18 N 2 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.19169999999974</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/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-5-7-12(8-6-11)19(22)23/h5-8,15,18H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,24,25,15,16,21,22,13,14,12,23,10,11,9,19,20,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(20,21)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:43OOO1O1O1O1NNCC3C3C3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s9;s9;s7s10;s7s11;s12;s12;s13;s14;s1s3s10;s2s4s11;s15;s16;s8s21s22;s1;s2;s9;s7;s15;s16;s17;s17;s17;s18;s18;s18;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6501.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=000152434-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000152434</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 16 16 16 16 14 14 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 0 0 0 0 2 2 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000193 0.000050 0.107155 0.026408</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.893381e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2228.3848950378</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">286</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">672</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">286</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">91</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">91</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.863767"
                                 y3="2.291602"
                                 z3="-1.907066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.86734"
                                 y3="-2.289848"
                                 z3="-1.909305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.95228"
                                 y3="3.702558"
                                 z3="-0.416602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.953598"
                                 y3="-3.700543"
                                 z3="-0.416914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.424976"
                                 y3="-0.005664"
                                 z3="-0.104636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.893602"
                                 y3="0.000593"
                                 z3="2.113154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.794236"
                                 y3="0.00072"
                                 z3="1.791632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.566565"
                                 y3="-0.001955"
                                 z3="0.862162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.111259"
                                 y3="0.000979"
                                 z3="-0.498677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.795185"
                                 y3="1.276044"
                                 z3="0.026563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.795515"
                                 y3="-1.274225"
                                 z3="0.026118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.38853"
                                 y3="0.00048"
                                 z3="-0.137715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.5472"
                                 y3="1.243672"
                                 z3="1.187389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.547361"
                                 y3="-1.242103"
                                 z3="1.1870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.373755"
                                 y3="-0.002929"
                                 z3="-1.157329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.806722"
                                 y3="0.003243"
                                 z3="1.219851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.183928"
                                 y3="2.40927"
                                 z3="1.909897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.184012"
                                 y3="-2.407984"
                                 z3="1.909095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.581958"
                                 y3="2.532964"
                                 z3="-0.718118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.583106"
                                 y3="-2.531118"
                                 z3="-0.718824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.745602"
                                 y3="-0.003742"
                                 z3="-0.842606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.172086"
                                 y3="0.002452"
                                 z3="1.55881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.126772"
                                 y3="-0.001086"
                                 z3="0.517414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.593391"
                                 y3="3.489975"
                                 z3="-2.730806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.59906"
                                 y3="-3.488301"
                                 z3="-2.733633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.174439"
                                 y3="0.001164"
                                 z3="-1.597176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.353508"
                                 y3="0.000622"
                                 z3="2.646375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.049875"
                                 y3="-0.004952"
                                 z3="-2.202397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.05748"
                                 y3="0.006164"
                                 z3="2.018523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.723074"
                                 y3="2.537163"
                                 z3="2.909308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.266926"
                                 y3="2.234256"
                                 z3="2.057685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.042198"
                                 y3="3.338509"
                                 z3="1.343113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.720827"
                                 y3="-2.538306"
                                 z3="2.907125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.044662"
                                 y3="-3.336539"
                                 z3="1.340575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.266378"
                                 y3="-2.23171"
                                 z3="2.059829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.518376"
                                 y3="-0.006327"
                                 z3="-1.615744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.512706"
                                 y3="0.004543"
                                 z3="2.597594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.539436"
                                 y3="3.95844"
                                 z3="-3.050909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.024632"
                                 y3="3.114952"
                                 z3="-3.593604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.005804"
                                 y3="4.225369"
                                 z3="-2.156102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.545883"
                                 y3="-3.957219"
                                 z3="-3.050726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.0094"
                                 y3="-4.223322"
                                 z3="-2.160569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.033085"
                                 y3="-3.11326"
                                 z3="-3.598257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 18 N 2 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.19169999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-5-7-12(8-6-11)19(22)23/h5-8,15,18H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,24,25,15,16,21,22,13,14,12,23,10,11,9,19,20,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(20,21)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:43OOO1O1O1O1NNCC3C3C3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s9;s9;s7s10;s7s11;s12;s12;s13;s14;s1s3s10;s2s4s11;s15;s16;s8s21s22;s1;s2;s9;s7;s15;s16;s17;s17;s17;s18;s18;s18;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 4.581452 0.000000 2.323175 6.270103 0.000000 6.270095 2.323198 7.403101 0.000000 6.933576 6.933078 8.262696 8.257905 0.000000 7.386352 7.390179 8.183539 8.184363 2.280568 0.000000 4.759750 4.759891 4.391901 4.391320 8.435124 7.694558 0.000000 6.512874 6.514814 7.606181 7.604480 1.292897 1.293035 7.419253 0.000000 2.700327 2.701343 3.796807 3.797036 6.548105 6.548284 2.842169 5.838628 0.000000 2.374409 4.162219 2.471648 4.998818 7.334215 7.121833 2.395834 6.542428 1.539293 0.000000 4.161788 2.374629 4.998894 2.471495 7.332246 7.122160 2.395823 6.541690 1.539403 2.550269 0.000000 3.154059 3.156160 4.388912 4.388745 5.036558 5.036078 3.721878 4.296014 1.542615 2.534297 2.534120 0.000000 3.675290 4.989710 2.995469 5.231770 8.172255 7.600514 1.403947 7.229316 2.539494 1.383507 2.872871 3.452526 0.000000 4.989469 3.675234 5.232144 2.994833 8.170389 7.600657 1.403972 7.228515 2.539517 2.872881 1.383456 3.452295 2.485775 0.000000 3.291426 3.289069 5.034066 5.029099 4.185757 4.804726 5.105735 3.777880 2.570823 3.616566 3.614002 1.417848 4.735568 4.733559 0.000000 4.219565 4.225206 4.896427 4.900653 4.804437 4.183370 3.646072 3.776822 2.575266 3.132711 3.135053 1.420520 3.576103 3.577966 2.443880 0.000000 4.468355 6.483409 2.932942 6.652637 9.165341 8.431461 2.442736 8.184247 3.987111 2.599953 4.363995 4.770476 1.511972 3.776284 5.999921 4.710671 0.000000 6.483265 4.467785 6.653176 2.931714 9.161928 8.431532 2.442863 8.182694 3.987076 4.364038 2.599795 4.770030 3.776371 1.511960 5.996706 4.713282 4.817254 0.000000 1.409841 5.018876 1.263329 6.251836 7.477842 7.507455 3.765730 6.835747 2.584697 1.476436 3.885123 3.260854 2.494980 4.337350 3.919171 3.982588 3.080271 5.820807 0.000000 5.018764 1.409886 6.251907 1.263317 7.474514 7.508489 3.765558 6.834811 2.585076 3.885236 1.476427 3.260985 4.337299 2.494697 3.914978 3.986568 5.820673 3.079614 5.064082 0.000000 4.407859 4.406527 5.999019 5.994166 2.779145 3.653825 6.134251 2.494422 3.872168 4.797088 4.794846 2.460219 5.804367 5.802439 1.407485 2.830730 6.968373 6.965096 5.017783 5.014047 0.000000 5.144794 5.149813 5.882468 5.885314 3.653548 2.777400 4.971777 2.493766 3.874740 4.439488 4.440823 2.461559 4.893898 4.894930 2.831037 1.406809 5.882425 5.883935 5.067617 5.070312 2.468959 0.000000 5.201819 5.203876 6.355009 6.353669 2.380905 2.380772 6.056564 1.480492 4.358136 5.108587 5.107951 2.815522 5.847414 5.846730 2.424425 2.424060 6.897373 6.896081 5.488177 5.487467 1.412428 1.412779 0.000000 1.479104 5.844336 2.692083 7.675142 7.438884 8.108442 6.121361 7.192228 4.174168 3.734820 5.634122 4.457002 4.920925 6.446686 4.306492 5.452092 5.423553 7.938886 2.438042 6.425042 5.188471 6.181544 6.047979 0.000000 5.844704 1.479115 7.675174 2.692027 7.438373 8.113758 6.121282 7.195000 4.175219 5.634570 3.734951 4.459340 6.446800 4.920635 4.304016 5.458676 7.938845 5.422544 6.425264 2.438032 5.186993 6.187865 6.050768 6.978279 0.000000 2.332092 2.332482 3.962210 3.962669 6.766092 7.112501 3.756030 6.245597 1.100314 2.155730 2.155791 2.138434 3.343965 3.343989 2.585880 3.443929 4.704953 4.704924 2.710872 2.711266 3.992007 4.599943 4.792902 3.714100 3.714695 0.000000 5.672850 5.672874 5.004957 5.004209 9.199450 8.264330 1.021455 8.118558 3.862516 3.304313 3.304289 4.664119 2.079410 2.079426 6.067552 4.398010 2.524429 2.524618 4.568474 4.568216 7.026532 5.631606 6.821034 6.979105 6.978829 4.770332 0.000000 3.003899 2.997060 5.093882 5.085882 4.852021 5.779122 5.543419 4.664616 2.751944 3.834525 3.830611 2.168022 5.097907 5.094964 1.094107 3.430885 6.376874 6.372184 3.945966 3.938920 2.173597 3.925059 3.422117 3.897955 3.890362 2.305190 6.549840 0.000000 4.634886 4.642714 4.861306 4.869853 5.772171 4.837051 2.860733 4.655006 2.775297 3.002144 3.007102 2.181511 3.001094 3.005794 3.437833 1.095102 4.036514 4.043186 4.069604 4.077057 3.925832 2.164003 3.416714 5.925934 5.935092 3.819807 3.468295 4.336028 0.000000 5.168634 7.068438 3.607485 7.110895 9.052102 8.067329 2.772689 7.986036 4.543626 3.280490 4.868247 5.039959 2.160800 4.156931 6.306632 4.662025 1.107955 5.066297 3.802681 6.336430 7.102075 5.675491 6.810621 6.103629 8.524109 5.397959 2.626903 6.843027 3.864057 0.000000 5.225326 6.910985 3.692640 6.833518 10.179678 9.429083 2.688547 9.190238 4.634733 3.339630 4.748113 5.610954 2.167055 3.974930 6.867212 5.605470 1.106958 4.769190 3.873417 6.133570 7.911755 6.833059 7.876291 6.164522 8.316107 5.282820 2.483950 7.171522 4.864814 1.788992 0.000000 4.050338 6.854680 2.101678 7.336961 9.218053 8.643585 3.376905 8.323658 4.273151 2.746290 4.956411 5.010507 2.158151 4.609907 6.076023 5.094446 1.097641 5.776039 2.651391 6.390075 7.031830 6.193913 7.063347 4.755672 8.318300 4.824074 3.596790 6.363524 4.600946 1.788005 1.797205 0.000000 7.067752 5.166734 7.112398 3.603980 9.046496 8.065725 2.774233 7.982545 4.542925 4.868646 3.279376 5.038312 4.158244 2.160801 6.301867 4.663686 5.068277 1.107966 6.336970 3.800259 7.096925 5.675738 6.807541 8.523639 6.101027 5.397124 2.629531 6.836907 3.870779 5.075470 5.088155 6.089858 0.000000 6.854155 4.049446 7.336883 2.100402 9.215103 8.645771 3.376901 8.323407 4.273163 4.956182 2.746144 5.010773 4.609693 2.158137 6.072470 5.099204 5.775625 1.097656 6.389741 2.650655 7.028583 6.197657 7.063246 8.317822 4.754279 4.823731 3.596824 6.357465 4.610484 6.088080 5.748211 6.675049 1.787771 0.000000 6.911901 5.225980 6.833981 3.693329 10.176568 9.428216 2.687541 9.188422 4.635259 4.748190 3.340348 5.610708 3.974293 2.167065 6.865032 5.606864 4.767900 1.106937 6.133940 3.874339 7.909225 6.833470 7.874858 8.317373 6.164862 5.283890 2.482071 7.168512 4.868833 5.083852 4.465967 5.748012 1.789033 1.797377 0.000000 4.956665 4.953297 6.717280 6.710210 2.432811 3.974415 7.173516 2.690490 4.762501 5.707502 5.704447 3.461293 6.797887 6.795269 2.193070 3.923488 7.948971 7.944460 5.767767 5.762305 1.093128 3.448241 2.168812 5.511272 5.507004 4.692858 8.086315 2.537255 5.018551 8.117951 8.895236 7.936239 8.111407 7.931179 8.891826 0.000000 6.076444 6.082851 6.534278 6.539327 3.972841 2.429684 5.367795 2.688885 4.766553 5.175407 5.177693 3.463243 5.396922 5.398905 3.923864 2.192843 6.221517 6.224702 5.844068 5.848408 3.448084 1.093206 2.168930 7.084343 7.092604 5.584903 5.866418 5.017956 2.522590 5.824493 7.157271 6.598940 5.826814 6.605094 7.158631 4.331710 0.000000 2.131491 6.387181 2.678710 8.109838 8.538014 9.149649 6.378736 8.263177 4.728501 4.090414 6.075727 5.279129 5.133101 6.783910 5.269229 6.275941 5.451044 8.236360 2.734173 6.896005 6.239955 7.118620 7.084086 1.103144 7.512584 4.231619 7.170371 4.809676 6.623426 6.240610 6.042329 4.685087 8.893906 8.646823 8.477842 6.584872 7.997421 0.000000 2.055836 5.723538 3.762240 7.762940 7.183966 8.152015 6.809546 7.116744 4.522849 4.429678 5.958464 4.670525 5.720396 6.942785 4.196678 5.791652 6.384956 8.412146 3.321505 6.524669 4.996843 6.407854 6.044957 1.099340 6.683747 3.873430 7.727730 3.581037 6.416173 7.064226 7.121078 5.790238 9.027085 8.665359 8.862308 5.119299 7.378595 1.816761 0.000000 2.130158 6.576565 2.662322 8.344984 7.183559 7.751094 6.419316 6.920025 4.670606 4.082209 6.181479 4.698837 5.150548 6.894135 4.558425 5.466590 5.470926 8.404059 2.723287 7.085462 5.213529 6.031319 5.901156 1.102881 7.757977 4.418372 7.219376 4.360300 5.935755 5.990991 6.314879 4.717066 8.874397 8.868137 8.810246 5.533451 6.837828 1.795538 1.816533 0.000000 6.389132 2.131523 8.110237 2.677514 8.537395 9.154065 6.377468 8.265399 4.729607 6.076093 4.089956 5.281190 6.783327 5.131582 5.267414 6.281547 8.235481 5.448249 6.896727 2.733664 6.238799 7.123911 7.086347 7.514672 1.103135 4.233152 7.168610 4.803960 6.631475 8.892962 8.475512 8.647105 6.236168 4.681357 6.041212 6.581447 8.004450 7.915662 7.254276 8.374183 0.000000 6.575594 2.130145 8.344805 2.663369 7.179690 7.755359 6.420104 6.920715 4.671263 6.181877 4.082766 4.700084 6.894728 5.151226 4.553167 5.473312 8.404618 5.471360 7.085267 2.723735 5.208831 6.037369 5.902071 7.756363 1.102886 4.418259 7.220213 4.349535 5.946245 8.875350 8.810250 8.868762 5.989377 4.717755 6.316656 5.524951 6.846603 8.371078 7.476904 8.448693 1.795542 0.000000 5.723870 2.055857 7.762835 3.762209 7.187000 8.160180 6.809679 7.122664 4.524195 5.959052 4.429933 4.674237 6.943057 5.720271 4.196604 5.799313 8.412248 6.384096 6.524880 3.321534 4.998381 6.416056 6.050543 6.683497 1.099344 3.873842 7.727671 3.575305 6.425514 9.028384 8.860644 8.665865 7.062190 5.788913 7.121224 5.118229 7.388526 7.251043 6.228219 7.479039 1.816759 1.816520 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H18N2O6</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.717166"
                                 y3="-2.289589"
                                 z3="1.870805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.718687"
                                 y3="2.291863"
                                 z3="1.869356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.791686"
                                 y3="-3.701255"
                                 z3="0.37089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.789655"
                                 y3="3.701844"
                                 z3="0.365286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.589947"
                                 y3="0.003433"
                                 z3="0.128149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.08029"
                                 y3="-0.004365"
                                 z3="-2.094727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.610324"
                                 y3="-0.000814"
                                 z3="-1.848426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.741033"
                                 y3="-0.000669"
                                 z3="-0.846997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.949832"
                                 y3="0.000014"
                                 z3="0.458236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.629165"
                                 y3="-1.275167"
                                 z3="-0.072652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.628344"
                                 y3="1.275102"
                                 z3="-0.074244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.553416"
                                 y3="-0.000443"
                                 z3="0.111963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.369774"
                                 y3="-1.243391"
                                 z3="-1.240804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.368813"
                                 y3="1.242383"
                                 z3="-1.242399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.528621"
                                 y3="0.003345"
                                 z3="1.141163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.984867"
                                 y3="-0.004481"
                                 z3="-1.241444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.999931"
                                 y3="-2.409285"
                                 z3="-1.968577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.997842"
                                 y3="2.407968"
                                 z3="-1.971617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.423801"
                                 y3="-2.531584"
                                 z3="0.675081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.422664"
                                 y3="2.532497"
                                 z3="0.671738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.903482"
                                 y3="0.003295"
                                 z3="0.839874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.353481"
                                 y3="-0.004569"
                                 z3="-1.567031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.297936"
                                 y3="-0.000621"
                                 z3="-0.516349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.455403"
                                 y3="-3.487421"
                                 z3="2.698106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.45794"
                                 y3="3.490857"
                                 z3="2.695313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.023755"
                                 y3="0.000738"
                                 z3="1.556065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.161208"
                                 y3="-0.001153"
                                 z3="-2.708599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.194535"
                                 y3="0.00635"
                                 z3="2.183011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.243472"
                                 y3="-0.007709"
                                 z3="-2.047405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.529381"
                                 y3="-2.538184"
                                 z3="-2.96333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.081352"
                                 y3="-2.233907"
                                 z3="-2.127092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.864173"
                                 y3="-3.338132"
                                 z3="-1.399693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.524858"
                                 y3="2.537284"
                                 z3="-2.965172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.86364"
                                 y3="3.336917"
                                 z3="-1.402501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.078762"
                                 y3="2.232055"
                                 z3="-2.132791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.668657"
                                 y3="0.006156"
                                 z3="1.620533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.704245"
                                 y3="-0.007644"
                                 z3="-2.602431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.404746"
                                 y3="-3.955208"
                                 z3="3.009312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.105058"
                                 y3="-3.11196"
                                 z3="3.566127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.137444"
                                 y3="-4.223537"
                                 z3="2.129764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.407608"
                                 y3="3.96045"
                                 z3="3.002755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.13763"
                                 y3="4.225156"
                                 z3="2.127459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.09938"
                                 y3="3.116257"
                                 z3="3.565731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 18 N 2 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.19169999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-5-7-12(8-6-11)19(22)23/h5-8,15,18H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,24,25,15,16,21,22,13,14,12,23,10,11,9,19,20,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(20,21)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:43OOO1O1O1O1NNCC3C3C3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s9;s9;s7s10;s7s11;s12;s12;s13;s14;s1s3s10;s2s4s11;s15;s16;s8s21s22;s1;s2;s9;s7;s15;s16;s17;s17;s17;s18;s18;s18;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2351287 0.1623979 0.1343069</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= 17391 NPrTT= 89832 LenC2= 15000 LenP2D= 46858.</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= 286 RedAO= T EigKep= 4.88D-04 NBF= 286</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</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= 276 277 277 277 278 MxSgAt= 43 MxSgA2= 43.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.28033900625</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.35502654871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074687542455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.55910226899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">5.795924279714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.49006587374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.930963604748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.63966614500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.149600271262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.69847994265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058813797645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.81585637947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117376436820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.87559780486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059741425394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.87269685926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002900945597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.87202649784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000670361421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.87894843386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006921936019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.87895843435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010000486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.87862828029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000330154057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.87862694044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001339853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.87862907670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002136258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.87862917168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.87862927241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.87862928671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.87862929238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.87862929294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.87862929297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.87862929302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</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">-1217.87862929</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.212280163712e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.303134042440e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.644590354397e+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=854291813.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      269644 IEndB=      269644 NGot=  2818572288 MDV=  1976100284</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1976100284 LenY=  1976018047</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=  41041 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 2818571568 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=854034927.</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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 6.00D+02 1.62D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 6.08D+02 6.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 1.93D+00 1.15D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 1.40D-03 4.90D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 2.31D-07 4.47D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 2.89D-11 1.19D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 9.66D-15 1.81D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 633 with 132 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 235.77 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">262.530 0.055 214.344 33.028 0.116 230.445</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">473.850 0.233 378.582 100.679 0.568 548.869</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">PT4846.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 10:47:15 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-18.80710 -18.80709 -18.79243 -18.79239 -18.75675 -18.75674 -14.20329 -14.06766 -10.03055 -10.03053 -9.98507 -9.98505 -9.96857 -9.95140 -9.95138 -9.93669 -9.93385 -9.93354 -9.93352 -9.93175 -9.93093 -9.92611 -9.92304 -9.91170 -9.91166 -1.10101 -1.00543 -1.00516 -0.94534 -0.92593 -0.92554 -0.91736 -0.81285 -0.77290 -0.76427 -0.72881 -0.69964 -0.69024 -0.68163 -0.66258 -0.64741 -0.63863 -0.59733 -0.58663 -0.57205 -0.56724 -0.53045 -0.51687 -0.49846 -0.49135 -0.46074 -0.45797 -0.45795 -0.44963 -0.44389 -0.43827 -0.43371 -0.42311 -0.42294 -0.41765 -0.41109 -0.40716 -0.40646 -0.40135 -0.39592 -0.39536 -0.38200 -0.38071 -0.36813 -0.36390 -0.36366 -0.35406 -0.35058 -0.34205 -0.33924 -0.33646 -0.33060 -0.32033 -0.30949 -0.30039 -0.26247 -0.25962 -0.25744 -0.25706 -0.24961 -0.24503 -0.23811 -0.23091 -0.23073 -0.22340 -0.19826</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="195">-0.13142 -0.10021 -0.05955 -0.05650 -0.03905 0.02271 0.02516 0.02596 0.04550 0.04599 0.06291 0.07716 0.08394 0.08467 0.08716 0.09149 0.10075 0.10647 0.11740 0.13288 0.13493 0.13786 0.14227 0.14758 0.15034 0.15086 0.15296 0.15975 0.16444 0.16604 0.16974 0.17082 0.17489 0.18150 0.18405 0.19456 0.19500 0.19729 0.20706 0.21002 0.21499 0.21732 0.21952 0.23451 0.23506 0.23939 0.23955 0.25095 0.25494 0.26740 0.26946 0.27828 0.27909 0.28621 0.29020 0.29896 0.30203 0.30772 0.31191 0.31724 0.31757 0.32361 0.33064 0.33476 0.33913 0.34215 0.34239 0.36639 0.36670 0.37426 0.38282 0.38468 0.39618 0.40328 0.40405 0.40702 0.40855 0.43371 0.43792 0.44314 0.45313 0.45596 0.46594 0.46863 0.48177 0.48830 0.49095 0.49907 0.50419 0.53265 0.53593 0.53831 0.55357 0.55489 0.55581 0.55895 0.57939 0.57949 0.60181 0.61020 0.63233 0.65118 0.66342 0.67407 0.67551 0.68538 0.69341 0.69730 0.72704 0.73933 0.74352 0.75022 0.75121 0.77343 0.78613 0.80260 0.81322 0.82522 0.82907 0.83416 0.84281 0.84567 0.85842 0.87699 0.88952 0.89376 0.89758 0.91035 0.92185 0.93708 0.94525 0.96400 0.99862 1.01022 1.02102 1.02758 1.03713 1.03872 1.05219 1.05587 1.05629 1.06565 1.07195 1.09737 1.09821 1.10392 1.11165 1.13794 1.17277 1.17376 1.18015 1.20107 1.23659 1.26309 1.27122 1.28913 1.29730 1.30156 1.34330 1.38163 1.41154 1.44808 1.48430 1.54582 1.57304 1.67967 1.68108 1.74722 1.75322 1.77302 22.27021 22.40126 22.42534 22.50730 22.50799 22.54436 22.56174 22.57133 22.57793 22.61079 22.62631 22.65035 22.71108 22.71631 22.72920 22.73375 22.77617 31.35225 31.49392 41.45594 41.51740 41.51896 41.56046 41.56074 41.56276</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O O O O O N N 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 H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.294667 -0.294749 -0.277695 -0.277709 -0.214356 -0.214761 -0.399814 0.023726 -0.381921 0.123532 0.123902 0.570511 0.192497 0.192551 -0.399558 -0.363114 -0.818719 -0.818624 0.107333 0.107356 -0.374527 -0.373891 0.379689 -0.495453 -0.495496 0.296656 0.312620 0.245949 0.243094 0.239219 0.227734 0.326864 0.239394 0.326900 0.227501 0.281923 0.280770 0.241027 0.227214 0.244417 0.241075 0.244413 0.227187</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O O O O N N 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="25">-0.294667 -0.294749 -0.277695 -0.277709 -0.214356 -0.214761 -0.087194 0.023726 -0.085264 0.123532 0.123902 0.570511 0.192497 0.192551 -0.153610 -0.120020 -0.024903 -0.024828 0.107333 0.107356 -0.092604 -0.093121 0.379689 0.217204 0.217179</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.67993042e+00 3.42653981e-04 6.17025703e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.62529901e+02 5.53299663e-02 2.14344052e+02 3.30279764e+01 1.16099689e-01 2.30444881e+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">-9.9898 -7.5521 -0.0006 -0.0004 -0.0003 2.4423 6.9650 7.2920 17.0477</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="123">-8.2275 3.4742 16.7922 28.5039 31.1978 47.6129 54.0438 68.2276 74.1965 77.5190 100.4312 102.0822 103.5545 110.0903 150.9157 158.7360 166.2686 183.4441 191.9966 271.7369 279.9375 282.3145 296.2356 318.0672 326.5966 335.4192 346.0129 366.6156 386.8610 404.8131 415.7972 445.9136 497.8086 505.7627 542.4788 561.8934 570.3473 588.3813 608.5189 623.5678 654.6665 660.2082 675.7552 708.3601 727.5744 734.2971 746.6145 761.6077 786.2301 800.2252 835.1156 842.2145 872.9485 900.4237 913.4952 958.0586 984.0780 991.2821 1007.9180 1015.5865 1037.5497 1049.9872 1050.4810 1051.7391 1093.3965 1097.5714 1106.3111 1113.4648 1113.5603 1125.0499 1141.7912 1147.1441 1181.1149 1190.0805 1205.8869 1223.2209 1253.9885 1276.0705 1300.8943 1309.2252 1316.2569 1319.7300 1365.0841 1393.7360 1396.8368 1406.9782 1421.3785 1422.1783 1426.5977 1433.3012 1449.3603 1449.6356 1450.3630 1464.4196 1464.6584 1476.5013 1482.0152 1494.0529 1494.3021 1587.8201 1596.4010 1599.7844 1603.3746 1638.9834 1660.5039 2972.0138 2972.6559 3002.7008 3002.8682 3046.6358 3047.0332 3070.4599 3104.0803 3104.1902 3129.2430 3129.4207 3144.1150 3144.2205 3145.2676 3157.8962 3179.6413 3182.7722 3542.6284</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">1.0950 1.0538 4.2719 5.0631 7.2412 4.4169 5.1610 6.5171 4.5168 3.1489 1.9387 1.2556 1.6772 4.5224 4.0909 3.8936 5.6941 4.0967 4.5097 4.0037 6.3578 5.5559 4.3065 7.6047 3.1848 4.8066 7.7689 5.3592 5.3555 2.8643 6.2618 6.7686 3.5903 7.6002 3.3516 4.7709 2.2127 3.9535 2.0030 6.2813 5.9147 5.9711 4.2170 7.9922 7.3600 6.0957 5.0186 6.3086 8.1984 3.4590 5.6392 1.2700 2.1389 4.6971 8.1022 1.6342 1.3619 1.3830 3.1587 5.2293 1.8945 1.5537 1.5111 7.1771 3.3659 3.9864 1.4583 1.2669 1.2647 3.1208 1.4618 1.5363 1.3250 3.6430 2.2649 5.8830 3.6960 1.5214 5.5639 2.2147 2.1836 1.5164 6.4518 1.2407 1.2529 6.6717 1.1887 1.1909 2.6872 1.3327 1.0503 1.0514 1.0915 1.0528 1.0532 2.3552 1.5765 1.0465 1.0468 7.3392 7.6244 8.3736 6.3364 4.1130 7.7511 1.0399 1.0400 1.0294 1.0294 1.0970 1.0970 1.0842 1.1043 1.1043 1.0963 1.0963 1.1047 1.1046 1.0896 1.0894 1.0948 1.0962 1.0772</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="123">0.0000 0.0000 0.0007 0.0024 0.0042 0.0059 0.0089 0.0179 0.0147 0.0111 0.0115 0.0077 0.0106 0.0323 0.0549 0.0578 0.0927 0.0812 0.0979 0.1742 0.2935 0.2609 0.2227 0.4533 0.2001 0.3186 0.5480 0.4244 0.4722 0.2766 0.6378 0.7930 0.5242 1.1454 0.5811 0.8875 0.4241 0.8064 0.4370 1.4390 1.4936 1.5334 1.1346 2.3628 2.2955 1.9365 1.6483 2.1560 2.9859 1.3050 2.3172 0.5308 0.9603 2.2437 3.9835 0.8838 0.7771 0.8007 1.8906 3.1778 1.2016 1.0092 0.9824 4.6775 2.3709 2.8294 1.0516 0.9254 0.9240 2.3274 1.1228 1.1911 1.0890 3.0399 1.9405 5.1863 3.4243 1.4597 5.5477 2.2366 2.2290 1.5561 7.0836 1.4200 1.4403 7.7815 1.4150 1.4192 3.2222 1.6131 1.2999 1.3018 1.3528 1.3302 1.3311 3.0251 2.0402 1.3763 1.3772 10.9018 11.4483 12.6265 9.5976 6.5097 12.5920 5.4120 5.4145 5.4683 5.4691 5.9993 6.0011 6.0226 6.2690 6.2694 6.3249 6.3257 6.4342 6.4341 6.3509 6.4005 6.5212 6.5428 7.9653</array>
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                  <bond atomRefs2="a25 a43" order="S"/>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-5-7-12(8-6-11)19(22)23/h5-8,15,18H,1-4H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
