<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000270083</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.85827"
                        y3="1.49439"
                        z3="0.66503"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.22259"
                        y3="-0.64019"
                        z3="-2.28886"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.40453"
                        y3="1.17205"
                        z3="0.13802"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.16825"
                        y3="-0.91474"
                        z3="1.92416"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.39414"
                        y3="-2.41767"
                        z3="-0.01987"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.68644"
                        y3="-2.11718"
                        z3="-1.46223"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.52803"
                        y3="0.32305"
                        z3="-1.48806"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.14391"
                        y3="0.27914"
                        z3="-0.04773"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.97121"
                        y3="0.55959"
                        z3="-1.56218"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.62676"
                        y3="-0.01738"
                        z3="0.27841"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.59818"
                        y3="1.1617"
                        z3="-1.93469"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.80158"
                        y3="-0.55508"
                        z3="1.71104"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.34887"
                        y3="0.62682"
                        z3="-0.42192"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.30224"
                        y3="-0.33397"
                        z3="0.03992"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.27576"
                        y3="1.89006"
                        z3="0.23791"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.16038"
                        y3="0.00789"
                        z3="1.10818"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.13236"
                        y3="2.18401"
                        z3="1.2823"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.08089"
                        y3="1.24304"
                        z3="1.72955"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.38857"
                        y3="-1.65651"
                        z3="-0.57242"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.55544"
                        y3="-3.7585"
                        z3="-0.56059"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.47401"
                        y3="-0.53687"
                        z3="0.29195"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.79129"
                        y3="1.2352"
                        z3="-1.92248"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.08085"
                        y3="-0.70739"
                        z3="-0.47664"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.52823"
                        y3="2.19545"
                        z3="-1.51762"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.54523"
                        y3="1.26182"
                        z3="-3.04685"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.25583"
                        y3="-1.50009"
                        z3="1.8848"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.5040"
                        y3="0.19515"
                        z3="2.46677"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.65091"
                        y3="-0.57542"
                        z3="-1.98588"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.94538"
                        y3="1.47551"
                        z3="1.03053"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.55603"
                        y3="-1.33391"
                        z3="-2.09521"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.96792"
                        y3="1.92282"
                        z3="0.61508"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.56802"
                        y3="2.63877"
                        z3="-0.11898"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.75284"
                        y3="-0.1781"
                        z3="1.61799"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.8952"
                        y3="-0.73366"
                        z3="1.44235"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.07771"
                        y3="3.1597"
                        z3="1.77125"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.74573"
                        y3="1.49312"
                        z3="2.55187"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.75128"
                        y3="-3.70167"
                        z3="-1.63629"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.65174"
                        y3="-4.3430"
                        z3="-0.36229"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.42038"
                        y3="-4.13255"
                        z3="-0.00291"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
               </bondArray>
               <formula concise="C13H19NO6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.14219999999983</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/C13H19NO6/c1-20-13(19)8-4-2-3-5-9(8)14-6-10(16)12(18)11(17)7-15/h2-5,10-12,14-18H,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,17,16,15,11,12,14,13,9,10,8,19,7,4,2,3,1,6,5/CRV:2.3,3.3,4.3,5.3,8.3,9.3,13.3,19.1/rA:39OOOOOO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s7s9;s4s10;s7;s13;s13;s14;s15;s16s17;s5s6s14;s5;s8;s9;s10;s11;s11;s12;s12;s7;s1;s2;s3;s15;s4;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12810.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=000270083.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000270083</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 16 16 16 16 14 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 0 0 2 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">8 29 9 30 10 31 12 33 19 20 19 11 13 28 9 10 21 11 22 12 23 24 25 26 27 14 15 16 19 17 32 18 34 18 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.4375 0.9835 1.425 0.9814 1.4281 0.9909 1.4292 0.989 1.3769 1.4547 1.2235 1.4735 1.3794 1.0345 1.5498 1.547 1.1091 1.5448 1.122 1.5402 1.1191 1.1169 1.1179 1.105 1.1057 1.4301 1.4271 1.4123 1.46 1.3824 1.0903 1.3849 1.0961 1.409 1.0927 1.0866 1.0949 1.0944 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">8 9 10 12 19 11 11 13 1 1 1 9 9 10 2 2 2 8 8 11 3 3 3 8 8 12 7 7 7 9 9 24 4 4 4 10 10 26 7 7 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 5 5 6 5 5 5 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">29 30 31 33 20 13 28 28 9 10 21 10 21 21 8 11 22 11 22 22 8 12 23 12 23 23 9 24 25 24 25 25 10 26 27 26 27 27 14 15 15 16 19 19 17 32 32 18 34 34 18 35 35 17 36 36 6 14 14 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">110.6377 112.0065 110.1058 109.3675 116.1897 124.316 116.0561 119.5066 108.0226 104.3575 110.4951 110.3347 111.4146 111.924 109.0439 111.2212 102.3731 113.903 109.9574 109.725 109.9791 108.6873 103.0746 111.8285 111.4 111.4858 112.6056 111.4529 108.4406 109.0479 108.4751 106.5972 109.5795 103.5097 109.0384 112.878 111.6133 109.8687 119.89 121.4549 118.6547 119.125 120.8338 120.0399 120.3853 119.3249 120.2321 121.3589 118.3066 120.3339 120.9961 119.7982 119.2056 119.4612 120.6423 119.8954 120.1863 112.0642 127.7462 109.7057 109.4731 102.3061 110.6989 112.1377 112.1813</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <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">29 29 29 30 30 30 31 31 31 33 33 33 20 20 19 19 19 13 13 13 28 28 28 11 11 28 28 1 1 1 10 10 10 21 21 21 1 1 1 9 9 9 21 21 21 2 2 2 8 8 8 22 22 22 3 3 3 8 8 8 23 23 23 7 7 15 15 7 7 14 14 13 13 19 19 13 13 16 16 13 13 32 32 14 14 34 34 15 15 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">8 8 8 9 9 9 10 10 10 12 12 12 19 19 20 20 20 11 11 11 11 11 11 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">9 10 21 8 11 22 8 12 23 10 26 27 6 14 37 38 39 9 24 25 9 24 25 14 15 14 15 2 11 22 2 11 22 2 11 22 3 12 23 3 12 23 3 12 23 7 24 25 7 24 25 7 24 25 4 26 27 4 26 27 4 26 27 16 19 16 19 17 32 17 32 18 34 18 34 5 6 5 6 18 35 18 35 17 36 17 36 16 36 16 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">-99.974 142.607 22.1337 -65.2205 61.2113 178.3309 -48.609 74.1173 -167.491 -48.2363 -168.8886 74.1962 0.3083 179.6947 58.5193 -63.1399 177.7168 -106.1163 16.8027 133.8385 69.8463 -167.2347 -50.1988 171.8373 -8.3954 -3.995 175.7724 178.8058 53.9273 -69.6935 -67.6989 167.4227 43.8018 57.2655 -67.6129 168.7662 46.0511 -74.8044 159.6922 -69.7631 169.3813 43.878 165.5635 44.708 -80.7954 -67.5284 168.2163 52.4969 56.1796 -68.0757 176.2048 179.9262 55.6709 -60.0485 63.0921 177.8763 -57.7934 -175.3049 -60.5207 63.8096 -49.8489 64.9354 -170.7343 178.2233 -2.1934 -1.5505 178.0327 -178.3419 -1.0971 1.4283 178.6731 1.1136 -179.1769 -178.4731 1.2365 177.9895 -2.6812 -2.431 176.8983 -0.8322 179.1168 -178.0519 1.8971 -0.4974 179.8768 179.7989 0.1732 0.3496 179.9782 -179.5997 0.0289</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">205</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 12561 NPrTT= 64023 LenC2= 10983 LenP2D= 34841.</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= 238 RedAO= T EigKep= 5.47D-04 NBF= 238</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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 12 out of a maximum of 205</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="111">0.00218 0.00266 0.00284 0.00543 0.00768 0.00960 0.00970 0.01219 0.01289 0.01324 0.01388 0.01538 0.01668 0.01774 0.01833 0.01992 0.02006 0.02033 0.02085 0.02130 0.02154 0.02208 0.03149 0.03818 0.03994 0.04331 0.04517 0.04906 0.04943 0.05516 0.05527 0.05783 0.05799 0.05967 0.07499 0.07858 0.08062 0.09282 0.10126 0.10648 0.11506 0.12980 0.13795 0.14263 0.15823 0.15927 0.15991 0.15999 0.16000 0.16013 0.16037 0.16071 0.16105 0.16224 0.16622 0.16896 0.17348 0.17606 0.19063 0.19754 0.21882 0.22028 0.22066 0.22544 0.23683 0.24019 0.24671 0.25054 0.25815 0.26520 0.26916 0.27587 0.27883 0.29607 0.31399 0.31718 0.31845 0.31954 0.32659 0.33076 0.33153 0.33503 0.34117 0.34235 0.34282 0.34390 0.34518 0.34728 0.35208 0.35232 0.36391 0.37755 0.38057 0.38565 0.40350 0.40675 0.41284 0.41866 0.42379 0.42623 0.44492 0.46859 0.47711 0.48939 0.49364 0.49561 0.50151 0.50953 0.51186 0.79905 0.85135</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.63568207D-06.</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">0.00247194 0.00000307 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000197 0.00000116 0.00000116</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="195">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 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 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:double" dictRef="g:lastval" size="195">2.79593 1.87690 2.78846 1.87900 2.79504 1.88535 2.76317 1.88274 2.63081 2.80021 2.41174 2.77416 2.61401 1.95378 2.92922 2.91816 2.10023 2.93058 2.08654 2.91258 2.08389 2.08072 2.08845 2.08759 2.10270 2.74460 2.71396 2.68950 2.78422 2.65638 2.06807 2.65250 2.06629 2.68240 2.07164 2.06689 2.08395 2.08416 2.07645 1.92955 1.90360 1.84259 1.84264 2.01981 2.21401 2.06477 1.98981 1.93879 1.83786 1.92524 1.94221 1.90364 1.91554 1.89962 1.93585 1.81784 1.99760 1.90569 1.89847 1.90633 1.89603 1.84058 1.97232 1.92010 1.92357 1.96223 1.94355 1.89323 1.91351 1.87138 1.87640 1.91959 1.85458 1.93864 1.93187 1.91432 1.90424 2.09771 2.13269 2.05271 2.08971 2.09552 2.09773 2.11200 2.08923 2.07745 2.12306 2.05507 2.10504 2.11508 2.07577 2.09228 2.07373 2.10496 2.10445 2.10929 1.98285 2.19098 1.92568 1.92507 1.82560 1.90510 1.94178 1.93980 -1.64265 2.53600 0.47041 -1.14635 1.06628 3.10577 -0.71224 1.44619 -2.77516 -0.69016 -2.78182 1.43245 0.01031 3.13984 1.02457 -1.08159 3.11440 -1.70523 0.45001 2.51152 1.24178 -2.88617 -0.82466 2.87457 -0.28032 -0.07956 3.04873 3.04797 0.87121 -1.26127 -1.19350 2.91292 0.78044 0.92227 -1.25449 2.89621 0.73739 -1.37524 2.74984 -1.36490 2.80566 0.64754 2.80949 0.69686 -1.46125 -1.13520 2.97607 0.94405 1.02225 -1.14966 3.10151 -3.12453 0.98675 -1.04527 0.88921 2.93326 -1.24784 3.00767 -1.23147 0.87062 -1.11932 0.92474 3.02682 3.12793 -0.03620 -0.00096 3.11810 -3.12439 -0.08557 0.00422 3.04305 0.00467 3.14062 -3.11435 0.02159 -3.10823 0.02063 0.01071 3.13958 -0.01121 3.11870 -3.05072 0.07919 -0.01132 3.13999 3.13608 0.00420 0.01458 -3.13672 -3.11522 0.01666</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="195">0.00003 0.00004 -0.00002 0.00005 -0.00011 0.00002 0.00008 -0.00006 0.00010 0.00005 -0.00004 0.00000 -0.00004 0.00017 0.00006 0.00004 0.00004 0.00004 0.00008 -0.00019 0.00006 0.00009 0.00004 0.00003 -0.00010 -0.00007 -0.00006 -0.00008 -0.00029 -0.00012 -0.00001 -0.00013 0.00002 -0.00011 -0.00003 -0.00005 -0.00008 -0.00008 -0.00002 0.00004 0.00010 0.00008 0.00022 0.00015 -0.00006 -0.00005 0.00011 0.00009 0.00000 -0.00005 -0.00009 0.00001 0.00004 -0.00008 -0.00002 0.00000 0.00015 -0.00001 -0.00005 0.00005 -0.00005 -0.00005 0.00008 0.00003 -0.00007 -0.00008 0.00005 0.00002 0.00000 0.00001 0.00000 -0.00007 -0.00004 0.00001 0.00013 0.00000 -0.00002 0.00005 0.00000 -0.00005 0.00002 0.00002 -0.00005 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00014 0.00010 0.00004 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00004 0.00001 -0.00001 -0.00005 0.00007 0.00000 -0.00005 0.00005 -0.00009 -0.00003 -0.00012 -0.00008 -0.00008 0.00010 -0.00001 0.00000 0.00000 -0.00003 -0.00006 -0.00001 -0.00005 -0.00007 -0.00002 -0.00006 -0.00008 -0.00003 -0.00005 0.00003 0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00006 0.00004 0.00004 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00003 0.00002 0.00001 -0.00010 -0.00011 -0.00006 -0.00002 -0.00004 0.00002 0.00003 0.00002 0.00007 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00010 0.00009 -0.00010 0.00009 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="195">0.00022 -0.00012 0.00003 -0.00011 0.00019 -0.00001 0.00000 -0.00006 -0.00017 0.00006 -0.00018 0.00006 -0.00003 0.00009 -0.00006 0.00004 -0.00006 -0.00006 0.00010 -0.00016 0.00005 0.00005 0.00005 0.00004 -0.00010 0.00006 0.00006 0.00006 -0.00025 -0.00013 -0.00006 -0.00013 0.00002 -0.00003 -0.00002 -0.00004 -0.00010 -0.00010 -0.00004 0.00027 0.00040 0.00022 0.00039 0.00045 0.00008 0.00024 0.00026 -0.00014 0.00006 -0.00034 -0.00009 0.00018 0.00032 0.00003 -0.00003 -0.00030 0.00011 0.00002 0.00012 0.00013 -0.00041 -0.00047 0.00061 0.00022 -0.00016 -0.00010 0.00016 0.00017 -0.00006 -0.00004 -0.00013 -0.00015 -0.00015 -0.00010 0.00051 -0.00012 0.00001 -0.00021 0.00024 -0.00002 -0.00007 0.00020 -0.00011 0.00000 0.00007 -0.00006 0.00007 0.00001 -0.00008 0.00005 0.00000 -0.00005 -0.00003 0.00002 0.00001 -0.00016 0.00007 0.00011 -0.00002 -0.00004 -0.00009 0.00003 0.00006 0.00007 -0.00138 -0.00124 -0.00148 0.00034 0.00049 0.00045 0.00031 0.00088 0.00025 -0.00109 -0.00154 -0.00141 -0.00104 0.00173 -0.00030 -0.00029 -0.00030 -0.00276 -0.00279 -0.00275 0.00124 0.00121 0.00125 0.00309 0.00328 -0.00077 -0.00058 0.00023 0.00016 -0.00010 0.00016 0.00009 -0.00017 0.00063 0.00056 0.00030 0.00000 0.00003 -0.00038 0.00018 0.00020 -0.00020 -0.00020 -0.00018 -0.00058 -0.00134 -0.00142 -0.00122 -0.00123 -0.00132 -0.00111 -0.00103 -0.00112 -0.00091 -0.00272 -0.00268 -0.00242 -0.00245 -0.00241 -0.00215 -0.00184 -0.00180 -0.00153 0.00026 0.00079 0.00007 0.00060 -0.00029 -0.00009 -0.00010 0.00009 0.00007 0.00018 -0.00046 -0.00035 -0.00210 0.00082 -0.00157 0.00136 -0.00001 0.00003 -0.00021 -0.00017 -0.00018 -0.00011 -0.00029 -0.00022 0.00015 0.00007 0.00011 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="195">-0.00010 0.00013 -0.00012 0.00021 -0.00044 0.00002 0.00011 -0.00008 0.00049 -0.00004 0.00019 -0.00018 -0.00008 0.00017 0.00016 -0.00011 0.00017 0.00002 0.00005 -0.00023 0.00009 0.00012 0.00007 -0.00004 -0.00006 -0.00022 -0.00023 -0.00022 -0.00028 -0.00004 0.00005 -0.00004 0.00003 -0.00012 -0.00004 -0.00004 -0.00003 -0.00001 0.00003 -0.00018 -0.00009 0.00011 0.00045 -0.00024 -0.00026 -0.00058 0.00005 0.00035 0.00005 0.00010 0.00003 -0.00031 -0.00021 -0.00015 0.00025 0.00009 -0.00003 0.00009 -0.00024 0.00005 0.00053 -0.00021 -0.00012 0.00020 -0.00045 -0.00034 -0.00009 0.00010 -0.00036 0.00028 0.00047 -0.00008 -0.00053 0.00013 0.00033 0.00010 0.00004 0.00031 -0.00024 -0.00008 0.00019 -0.00030 0.00010 0.00003 -0.00001 -0.00002 -0.00014 0.00005 0.00010 -0.00003 -0.00013 0.00017 0.00003 -0.00013 0.00010 -0.00017 0.00024 -0.00006 0.00008 0.00005 0.00004 -0.00009 -0.00001 -0.00005 0.00076 0.00051 0.00067 0.00030 0.00034 0.00022 -0.00275 -0.00253 -0.00289 -0.00326 -0.00331 -0.00311 -0.00052 0.00008 0.00014 0.00017 0.00019 0.00128 0.00049 0.00108 -0.00394 -0.00473 -0.00415 -0.00382 -0.00406 0.00127 0.00104 0.00057 0.00038 0.00064 0.00087 0.00068 0.00094 0.00042 0.00023 0.00049 0.00384 0.00320 0.00372 0.00337 0.00273 0.00325 0.00388 0.00325 0.00377 0.00016 0.00079 0.00027 0.00014 0.00077 0.00025 0.00006 0.00068 0.00016 0.00242 0.00192 0.00224 0.00277 0.00228 0.00260 0.00260 0.00211 0.00243 -0.00044 -0.00092 -0.00022 -0.00069 0.00027 0.00030 0.00004 0.00007 0.00016 0.00005 0.00064 0.00053 0.00032 0.00095 -0.00015 0.00048 0.00021 0.00009 0.00018 0.00006 0.00009 0.00008 0.00020 0.00019 -0.00028 -0.00026 -0.00015 -0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="195">0.00012 0.00001 -0.00009 0.00010 -0.00026 0.00001 0.00011 -0.00014 0.00032 0.00002 0.00001 -0.00012 -0.00010 0.00026 0.00011 -0.00007 0.00011 -0.00004 0.00015 -0.00038 0.00013 0.00017 0.00012 0.00001 -0.00016 -0.00016 -0.00017 -0.00016 -0.00053 -0.00017 0.00000 -0.00017 0.00004 -0.00015 -0.00006 -0.00008 -0.00013 -0.00012 -0.00001 0.00008 0.00032 0.00033 0.00084 0.00021 -0.00018 -0.00033 0.00032 0.00021 0.00011 -0.00024 -0.00006 -0.00013 0.00011 -0.00011 0.00022 -0.00021 0.00008 0.00011 -0.00011 0.00017 0.00013 -0.00068 0.00049 0.00042 -0.00060 -0.00045 0.00007 0.00027 -0.00041 0.00023 0.00034 -0.00023 -0.00067 0.00003 0.00085 -0.00003 0.00005 0.00010 0.00000 -0.00010 0.00012 -0.00011 -0.00001 0.00004 0.00006 -0.00008 -0.00008 0.00006 0.00002 0.00002 -0.00013 0.00012 0.00000 -0.00011 0.00011 -0.00033 0.00030 0.00006 0.00006 0.00000 -0.00005 -0.00007 0.00004 0.00002 -0.00062 -0.00073 -0.00081 0.00064 0.00082 0.00068 -0.00244 -0.00165 -0.00264 -0.00435 -0.00484 -0.00451 -0.00156 0.00181 -0.00016 -0.00012 -0.00011 -0.00147 -0.00229 -0.00167 -0.00270 -0.00353 -0.00290 -0.00074 -0.00078 0.00051 0.00047 0.00079 0.00053 0.00054 0.00103 0.00077 0.00078 0.00105 0.00078 0.00079 0.00384 0.00323 0.00335 0.00355 0.00294 0.00306 0.00368 0.00307 0.00319 -0.00117 -0.00063 -0.00095 -0.00109 -0.00055 -0.00086 -0.00097 -0.00043 -0.00075 -0.00030 -0.00076 -0.00018 0.00032 -0.00013 0.00045 0.00076 0.00031 0.00089 -0.00019 -0.00013 -0.00015 -0.00009 -0.00002 0.00021 -0.00006 0.00017 0.00023 0.00023 0.00017 0.00018 -0.00177 0.00178 -0.00172 0.00183 0.00020 0.00012 -0.00003 -0.00011 -0.00009 -0.00003 -0.00009 -0.00003 -0.00013 -0.00019 -0.00005 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="195">2.79605 1.87691 2.78837 1.87909 2.79478 1.88537 2.76329 1.88261 2.63113 2.80023 2.41175 2.77405 2.61390 1.95404 2.92932 2.91809 2.10034 2.93054 2.08669 2.91220 2.08403 2.08089 2.08858 2.08760 2.10253 2.74444 2.71379 2.68934 2.78369 2.65621 2.06807 2.65233 2.06633 2.68225 2.07158 2.06681 2.08382 2.08405 2.07643 1.92963 1.90391 1.84292 1.84347 2.02002 2.21383 2.06443 1.99012 1.93901 1.83797 1.92500 1.94215 1.90351 1.91566 1.89951 1.93607 1.81762 1.99768 1.90580 1.89836 1.90650 1.89616 1.83990 1.97280 1.92052 1.92297 1.96178 1.94362 1.89350 1.91310 1.87161 1.87674 1.91936 1.85390 1.93867 1.93271 1.91429 1.90429 2.09780 2.13270 2.05261 2.08983 2.09541 2.09772 2.11204 2.08930 2.07737 2.12298 2.05512 2.10507 2.11509 2.07563 2.09240 2.07373 2.10485 2.10456 2.10896 1.98316 2.19103 1.92574 1.92507 1.82555 1.90503 1.94183 1.93982 -1.64327 2.53527 0.46960 -1.14570 1.06710 3.10644 -0.71468 1.44454 -2.77780 -0.69450 -2.78666 1.42794 0.00875 -3.14154 1.02440 -1.08171 3.11429 -1.70671 0.44771 2.50985 1.23907 -2.88969 -0.82756 2.87384 -0.28110 -0.07905 3.04920 3.04876 0.87174 -1.26073 -1.19247 2.91369 0.78122 0.92331 -1.25371 2.89700 0.74123 -1.37201 2.75319 -1.36135 2.80859 0.65060 2.81316 0.69993 -1.45807 -1.13638 2.97543 0.94310 1.02116 -1.15021 3.10064 -3.12550 0.98631 -1.04602 0.88890 2.93250 -1.24802 3.00799 -1.23160 0.87107 -1.11855 0.92505 3.02771 3.12774 -0.03634 -0.00110 3.11800 -3.12441 -0.08536 0.00416 3.04321 0.00490 3.14085 -3.11418 0.02177 -3.11001 0.02241 0.00899 3.14141 -0.01101 3.11882 -3.05075 0.07908 -0.01141 3.13996 3.13599 0.00417 0.01445 -3.13692 -3.11527 0.01655</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">0.000285 0.000061 0.007540 0.002473</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">-2.550860e-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="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">8 29 9 30 10 31 12 33 19 20 19 11 13 28 9 10 21 11 22 12 23 24 25 26 27 14 15 16 19 17 32 18 34 18 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.4795 0.9932 1.4756 0.9943 1.4791 0.9977 1.4622 0.9963 1.3922 1.4818 1.2762 1.468 1.3833 1.0339 1.5501 1.5442 1.1114 1.5508 1.1042 1.5413 1.1027 1.1011 1.1052 1.1047 1.1127 1.4524 1.4362 1.4232 1.4733 1.4057 1.0944 1.4036 1.0934 1.4195 1.0963 1.0938 1.1028 1.1029 1.0988</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">8 9 10 12 19 11 11 13 1 1 1 9 9 10 2 2 2 8 8 11 3 3 3 8 8 12 7 7 7 9 9 24 4 4 4 10 10 26 7 7 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 5 5 6 5 5 5 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">29 30 31 33 20 13 28 28 9 10 21 10 21 21 8 11 22 11 22 22 8 12 23 12 23 23 9 24 25 24 25 25 10 26 27 26 27 27 14 15 15 16 19 19 17 32 32 18 34 34 18 35 35 17 36 36 6 14 14 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">110.5548 109.0682 105.5723 105.5752 115.7266 126.8535 118.3023 114.0075 111.0847 105.3017 110.308 111.2802 109.0707 109.7524 108.8402 110.9162 104.1543 114.454 109.1879 108.7745 109.2248 108.6348 105.4577 113.0054 110.0138 110.2123 112.4273 111.3572 108.4742 109.6359 107.222 107.5101 109.9843 106.2595 111.0759 110.6877 109.6823 109.1049 120.1897 122.1942 117.6119 119.7314 120.0646 120.1913 121.0087 119.7042 119.0294 121.6424 117.7466 120.6102 121.185 118.9327 119.879 118.8159 120.6055 120.5762 120.8532 113.6092 125.5336 110.3334 110.2985 104.5992 109.1541 111.2559 111.1426</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">29 29 29 30 30 30 31 31 31 33 33 33 20 20 19 19 19 13 13 13 28 28 28 11 11 28 28 1 1 1 10 10 10 21 21 21 1 1 1 9 9 9 21 21 21 2 2 2 8 8 8 22 22 22 3 3 3 8 8 8 23 23 23 7 7 15 15 7 7 14 14 13 13 19 19 13 13 16 16 13 13 32 32 14 14 34 34 15 15 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">8 8 8 9 9 9 10 10 10 12 12 12 19 19 20 20 20 11 11 11 11 11 11 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">9 10 21 8 11 22 8 12 23 10 26 27 6 14 37 38 39 9 24 25 9 24 25 14 15 14 15 2 11 22 2 11 22 2 11 22 3 12 23 3 12 23 3 12 23 7 24 25 7 24 25 7 24 25 4 26 27 4 26 27 4 26 27 16 19 16 19 17 32 17 32 18 34 18 34 5 6 5 6 18 35 18 35 17 36 17 36 16 36 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">-94.1169 145.302 26.9523 -65.6808 61.0931 177.9472 -40.8084 82.8604 -159.0047 -39.543 -159.3865 82.0732 0.5907 -180.1004 58.7033 -61.9707 178.4422 -97.7027 25.7835 143.8992 71.1486 -165.3652 -47.2495 164.701 -16.0612 -4.5584 174.6794 174.6357 49.9167 -72.2656 -68.3827 166.8983 44.716 52.842 -71.877 165.9407 42.2495 -78.7952 157.5541 -78.203 160.7522 37.1016 160.9717 39.927 -83.7237 -65.0424 170.5161 54.0902 58.5706 -65.8709 177.7032 -179.0221 56.5364 -59.8896 50.9478 168.0635 -71.4959 172.3266 -70.5578 49.8828 -64.1322 52.9835 173.4241 179.2173 -2.0742 -0.0547 178.6538 -179.0145 -4.9028 0.242 174.3537 0.2676 179.944 -178.4393 1.2372 -178.0887 1.1823 0.6138 179.8848 -0.6423 178.6882 -174.7931 4.5375 -0.6484 179.908 179.6844 0.2407 0.8352 -179.721 -178.4891</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-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 =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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</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="-1.85827"
                                 y3="1.494393"
                                 z3="0.665031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.222594"
                                 y3="-0.640191"
                                 z3="-2.288864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.404525"
                                 y3="1.172054"
                                 z3="0.138018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.168251"
                                 y3="-0.914744"
                                 z3="1.924163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.394141"
                                 y3="-2.417667"
                                 z3="-0.019874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.68644"
                                 y3="-2.117182"
                                 z3="-1.46223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.528031"
                                 y3="0.323045"
                                 z3="-1.48806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.143905"
                                 y3="0.279144"
                                 z3="-0.047732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.97121"
                                 y3="0.559588"
                                 z3="-1.562175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.626758"
                                 y3="-0.017379"
                                 z3="0.278412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.598175"
                                 y3="1.161702"
                                 z3="-1.934689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.801583"
                                 y3="-0.555077"
                                 z3="1.711039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.348873"
                                 y3="0.626821"
                                 z3="-0.421923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.302235"
                                 y3="-0.333969"
                                 z3="0.039918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.275758"
                                 y3="1.890061"
                                 z3="0.237912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.160377"
                                 y3="0.007889"
                                 z3="1.108181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.132358"
                                 y3="2.18401"
                                 z3="1.282296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.080895"
                                 y3="1.243036"
                                 z3="1.729551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.388573"
                                 y3="-1.656509"
                                 z3="-0.572421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.555443"
                                 y3="-3.758499"
                                 z3="-0.560591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.474012"
                                 y3="-0.53687"
                                 z3="0.291947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.791293"
                                 y3="1.2352"
                                 z3="-1.922484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.080846"
                                 y3="-0.707387"
                                 z3="-0.476643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.528227"
                                 y3="2.195448"
                                 z3="-1.517621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.545228"
                                 y3="1.261815"
                                 z3="-3.046853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.255834"
                                 y3="-1.500086"
                                 z3="1.884801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.503997"
                                 y3="0.195154"
                                 z3="2.46677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.650908"
                                 y3="-0.57542"
                                 z3="-1.985876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.94538"
                                 y3="1.475506"
                                 z3="1.030526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.556034"
                                 y3="-1.33391"
                                 z3="-2.09521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.967919"
                                 y3="1.922824"
                                 z3="0.615083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.568024"
                                 y3="2.638768"
                                 z3="-0.118978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.752844"
                                 y3="-0.178099"
                                 z3="1.617987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.895196"
                                 y3="-0.733655"
                                 z3="1.442349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.077711"
                                 y3="3.159696"
                                 z3="1.771253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.745732"
                                 y3="1.493117"
                                 z3="2.551866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.751276"
                                 y3="-3.701674"
                                 z3="-1.63629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.651736"
                                 y3="-4.342997"
                                 z3="-0.362288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.420376"
                                 y3="-4.132554"
                                 z3="-0.002905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                        </bondArray>
                        <formula concise="C13H19NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.14219999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H19NO6/c1-20-13(19)8-4-2-3-5-9(8)14-6-10(16)12(18)11(17)7-15/h2-5,10-12,14-18H,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,17,16,15,11,12,14,13,9,10,8,19,7,4,2,3,1,6,5/CRV:2.3,3.3,4.3,5.3,8.3,9.3,13.3,19.1/rA:39OOOOOO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s7s9;s4s10;s7;s13;s13;s14;s15;s16s17;s5s6s14;s5;s8;s9;s10;s11;s11;s12;s12;s7;s1;s2;s3;s15;s4;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 3.662605 0.000000 2.620126 3.732936 0.000000 4.283145 5.147997 2.851020 0.000000 6.584917 6.313117 8.586630 8.908008 0.000000 5.489415 4.259739 7.104908 7.739529 2.255421 0.000000 3.420861 3.022424 5.262609 6.754481 4.228671 2.701349 0.000000 1.437515 2.423642 2.437662 3.802684 6.159831 4.734419 3.035739 0.000000 2.418070 1.425041 3.030972 4.954723 6.326905 4.533596 2.511504 1.549842 0.000000 2.358491 2.991735 1.428070 2.426924 7.425859 5.972360 4.527536 1.546981 2.541946 0.000000 2.908104 2.451733 4.334111 6.331505 5.693592 4.024148 1.473487 2.593992 1.544841 3.931967 0.000000 3.011798 4.301125 2.412657 1.429183 7.631759 6.529028 5.454438 2.556775 3.912374 1.540163 5.147862 0.000000 3.495700 4.224472 5.806238 7.096016 3.689671 2.953937 1.379387 3.529929 3.511075 5.065804 2.523005 5.698562 0.000000 4.587317 5.098144 6.874472 7.726308 2.353217 2.411535 2.431910 4.489070 4.650535 5.942227 3.814247 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4747437 0.1799074 0.1653931</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="238">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</array>
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.5744 3.0794 4.4621</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-15.8411 16.0606 -0.2196 -13.5744 3.0794 4.4621</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">174.9363 4.2201 20.9741 58.6304 16.7710 5.5144 50.7429 32.8588 6.6705 -8.5467</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6181.1464 -1612.6703 -1321.5252 5.1391 210.1218 197.4666 -96.7024 131.7702 -128.7487 -1190.2499 -1283.8673 -511.0479 124.8927 60.4016 76.1774</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">
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                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
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                           <bond atomRefs2="a7 a28" order="S"/>
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                           <bond atomRefs2="a9 a22" order="S"/>
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                           <bond atomRefs2="a10 a23" order="S"/>
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                           <bond atomRefs2="a11 a24" order="S"/>
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                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
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                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
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                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
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                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                        </bondArray>
                        <formula concise="C13H19NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.14219999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H19NO6/c1-20-13(19)8-4-2-3-5-9(8)14-6-10(16)12(18)11(17)7-15/h2-5,10-12,14-18H,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,17,16,15,11,12,14,13,9,10,8,19,7,4,2,3,1,6,5/CRV:2.3,3.3,4.3,5.3,8.3,9.3,13.3,19.1/rA:39OOOOOO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s7s9;s4s10;s7;s13;s13;s14;s15;s16s17;s5s6s14;s5;s8;s9;s10;s11;s11;s12;s12;s7;s1;s2;s3;s15;s4;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 3.733903 4.212312 3.412703 2.064694 6.752424 5.963143 5.461153 2.921815 4.178252 2.190639 5.398455 1.104705 5.593244 5.906652 5.972180 6.528545 6.585247 6.848658 6.051998 7.329610 2.623927 4.654431 2.489785 5.810860 6.231300 0.000000 2.770167 4.871304 2.799204 2.132207 7.255282 6.611163 5.492306 2.747185 4.257125 2.183768 5.287385 1.112699 5.379808 5.907414 5.308927 6.310901 5.764927 6.252200 6.474165 8.127944 2.803760 4.595076 3.098229 5.349889 6.259897 1.806407 0.000000 4.266379 2.909456 5.893617 7.159573 3.782562 1.808153 1.033898 3.576387 2.922690 4.941919 2.159463 5.815514 2.036206 2.554744 3.354871 3.969326 4.508099 4.769679 2.409524 4.473270 3.183484 3.897318 5.019589 3.041786 2.441472 5.624535 5.964762 0.000000 0.993213 4.197355 3.606285 5.001373 5.898691 5.123563 3.136837 2.051195 2.973595 3.218672 3.016725 3.705529 2.770839 3.785242 2.268440 4.263220 3.023489 3.966632 4.831604 7.088116 2.263831 3.533162 4.131867 2.694809 4.106942 4.149697 3.194845 3.995001 0.000000 4.008620 0.994322 4.575390 5.528663 5.122879 3.112002 2.684796 2.682235 2.030937 3.451045 2.684609 4.410950 3.728775 4.278517 4.792623 5.596519 5.982787 6.336688 3.950941 5.484160 2.440699 2.885669 3.113821 3.712426 2.951232 4.150104 4.959013 2.326083 4.230899 0.000000 2.031396 4.346256 0.997686 3.308900 8.353880 7.133458 5.154470 2.452574 3.269575 1.993820 4.266542 2.778958 5.419811 6.503924 5.110310 7.161672 5.943023 6.928699 7.227871 9.295221 3.410860 2.967997 2.850537 4.013453 5.041346 3.784926 2.725510 5.848102 2.980623 4.906736 0.000000 2.846620 4.966585 5.295054 7.116329 5.859569 5.077348 2.725845 3.669957 3.722438 5.068597 2.756773 5.825496 2.194964 3.467807 1.094374 3.915280 2.160241 3.441362 4.721121 7.144928 3.854179 4.226892 5.792198 2.031772 3.585571 6.198255 5.384438 3.736198 2.190275 4.960770 4.634608 0.000000 4.184963 5.320932 2.205713 0.996305 9.286151 8.211918 6.956630 3.891821 4.928206 2.442703 6.309496 1.978129 7.239836 7.975588 7.225533 8.599775 7.918051 8.581340 8.381870 9.975409 4.397530 4.756587 2.778378 6.402458 7.035339 2.847571 2.502097 7.366269 5.001039 5.763377 2.766481 7.030212 0.000000 6.115448 6.961163 8.457051 8.830804 2.338974 3.966785 4.615716 6.157137 6.617487 7.430544 5.967434 7.409391 3.464691 2.161057 3.917327 1.093434 3.430309 2.174586 2.690748 3.739821 5.307414 7.653791 7.970457 6.180485 6.692240 7.033158 6.968586 4.650245 5.242269 6.214628 8.077777 5.008404 9.302783 0.000000 4.310112 7.042133 6.878942 8.135408 6.086380 6.240660 4.625647 5.350140 5.885017 6.600481 5.097641 6.855717 3.457978 3.930798 2.160745 3.425519 1.096266 2.183368 5.403969 7.551701 5.233834 6.480746 7.498011 4.489417 5.972504 7.150631 6.088616 5.470382 3.390112 6.846943 6.083977 2.468272 8.175520 4.342113 0.000000 5.796249 7.881965 8.345576 8.970413 4.776804 5.857353 5.357518 6.428229 7.081194 7.674608 6.359198 7.616473 3.974392 3.458925 3.450772 2.174802 2.188764 1.093754 4.684824 6.227109 5.872829 7.934552 8.478087 6.130122 7.220963 7.562481 6.876248 5.845560 4.808665 7.381061 7.707073 4.339795 9.275206 2.517272 2.522032 0.000000 8.011693 6.520093 9.657803 9.970710 2.132495 2.664091 5.212308 7.256909 7.053669 8.372587 6.545389 8.661351 5.164319 4.093962 6.469148 4.731023 6.856822 6.118306 2.718887 1.102780 6.365082 8.093656 8.338996 7.337734 6.714586 7.979696 8.785850 4.391412 7.511279 5.569313 9.689082 7.329868 10.520203 4.351248 7.937630 6.776479 0.000000 7.408924 5.980364 8.813139 8.694973 2.132142 2.700431 5.234086 6.527592 6.607627 7.418578 6.477257 7.470446 5.172349 4.107386 6.466139 4.733258 6.848778 6.109046 2.741941 1.102892 5.520820 7.670135 7.361095 7.317127 6.830206 6.655090 7.650783 4.461289 6.998005 4.986050 8.929590 7.348483 9.351565 4.355987 7.929817 6.762776 1.797392 0.000000 8.435871 7.509170 10.160741 10.079462 2.055224 3.768003 6.164572 7.791156 7.933414 8.816309 7.557868 8.794648 5.782378 4.453207 6.920351 4.616423 6.994575 5.977017 3.309675 1.098808 6.769482 9.024321 8.901978 8.257642 7.940358 8.023143 8.794683 5.506893 7.850994 6.527360 10.143455 7.913647 10.739829 3.892568 8.032717 6.403257 1.817169 1.816031 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4517520 0.1855853 0.1703051</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= 230 230 231 232 232 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 12561 NPrTT= 64023 LenC2= 11041 LenP2D= 34976.</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= 238 RedAO= T EigKep= 5.89D-04 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 232 233 233 233 233 MxSgAt= 39 MxSgA2= 39.</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">-1011.23076787303</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.24862575766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017857884631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.53594274274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.287316985080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.55221607756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016273334823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.60559993156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053383854003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.60970095105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004101019487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.61012756290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000426611850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.61021246925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084906348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.61021819538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005726135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.61017365253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000044542855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.61017389153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000238999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.61017409765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000206122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.61017443467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000337022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.61017445206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.61017445433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.61017445437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.61017445442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</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">-1011.61017445</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.007770939129e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.657001250455e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.993088871477e+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=411476717.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191416 IEndB=      191416 NGot=   939524096 MDV=   534873220</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534873220 LenY=   534816135</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=  28441 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.11680889e+00 3.91247840e-01 2.87573052e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">8 8 8 8 8 8 7 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 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004644065 0.020706913 0.016707509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011219868 -0.021813379 -0.020720758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020540856 0.022367312 -0.005041263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025363231 -0.009521223 0.005952508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011073154 0.005255680 0.013046369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042647956 -0.020003992 -0.051994422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013060244 0.005314059 -0.010111030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009224250 -0.002056961 -0.013957524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003667087 0.012777376 0.003048769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013104882 -0.021030021 -0.000296365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002465729 0.012560573 -0.004944356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005022346 -0.006478482 -0.003396308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005541497 -0.005686605 -0.007671447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003342500 0.002751824 0.002517331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010284219 -0.000630801 -0.008743714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007963763 -0.011991530 0.001774073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005336458 0.008732650 0.011258450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004918026 0.008055407 0.008679220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029127542 0.019332268 0.037999503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005016224 -0.001392117 0.003397662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001955952 -0.003450615 -0.003201274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009236113 -0.001687968 0.007953086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007961332 0.000452338 0.009315459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000307378 -0.010309319 -0.004987123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002494341 -0.001456885 0.006618084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004865108 0.002448865 -0.002007076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008282538 0.004089797 -0.001307571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005820728 0.003156956 0.008565657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005188809 0.002543177 0.002889697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006560373 -0.005859622 0.003425653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004805094 -0.000667704 0.001248186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001336008 0.002941821 0.000616940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000405609 0.002723239 -0.001692955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001979207 0.001018286 -0.001085637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000884025 0.002376903 0.000384101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003270926 0.000758426 0.003845973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000693429 -0.003527878 -0.005272799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003000534 -0.006166772 -0.001177832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001729889 -0.006631996 -0.001634779</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051994422</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011366922</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">-1011.62775346769</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.62788750466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000134036978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.62788404843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003456234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.62788905243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005004000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.62785639592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000032656510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.62785568879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000707128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.62785685102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001162228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.62785695204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.62785697276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.62785697301</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">-1011.62785697321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.62785697322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1011.62785697</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.006917501254e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.644190765438e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.987065065645e+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=411476717.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191416 IEndB=      191416 NGot=   939524096 MDV=   534873220</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534873220 LenY=   534816135</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=  28441 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="238">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="238">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="238">-18.821874 -18.783261 -18.777639 -18.773846 -18.760130 -18.739555 -14.031900 -10.045724 -9.983392 -9.970659 -9.963839 -9.962878 -9.950410 -9.950277 -9.939740 -9.934667 -9.934371 -9.929047 -9.926463 -9.918008 -1.023148 -0.959133 -0.943819 -0.940654 -0.927230 -0.902003 -0.878485 -0.792081 -0.725580 -0.719851 -0.698198 -0.675799 -0.661253 -0.625198 -0.596964 -0.574425 -0.547724 -0.546695 -0.538574 -0.496948 -0.496016 -0.480269 -0.467769 -0.458522 -0.446430 -0.438660 -0.437569 -0.430848 -0.424504 -0.416970 -0.405196 -0.399757 -0.391384 -0.387740 -0.382143 -0.374967 -0.367581 -0.360753 -0.348890 -0.344713 -0.336956 -0.330254 -0.315938 -0.312849 -0.299358 -0.288734 -0.280969 -0.272503 -0.265105 -0.261932 -0.251787 -0.248104 -0.233873 -0.228311 -0.198898 -0.195656 -0.099621 -0.049252 -0.015444 0.013823 0.027461 0.032018 0.059186 0.070995 0.080391 0.087559 0.092411 0.096291 0.104701 0.109294 0.113061 0.118479 0.119304 0.126322 0.129465 0.138700 0.141137 0.146352 0.149597 0.160554 0.162093 0.164927 0.169127 0.174904 0.183246 0.193765 0.201632 0.203225 0.207519 0.212343 0.213828 0.223118 0.234341 0.239683 0.250525 0.259496 0.264030 0.268991 0.276796 0.285945 0.299185 0.300944 0.305548 0.320041 0.326149 0.335948 0.337374 0.343554 0.346265 0.354042 0.357815 0.363358 0.369606 0.381567 0.384827 0.390700 0.399426 0.402647 0.414148 0.419548 0.428586 0.431525 0.443817 0.453365 0.458908 0.473615 0.477787 0.489468 0.499647 0.509593 0.531208 0.571070 0.582109 0.589568 0.601762 0.617730 0.632490 0.636246 0.646035 0.657070 0.667538 0.676520 0.697053 0.707396 0.717721 0.730460 0.737594 0.765422 0.783586 0.798696 0.804398 0.827135 0.830472 0.846835 0.862998 0.871958 0.883165 0.891487 0.911335 0.920129 0.930510 0.939327 0.950007 0.963587 0.973589 0.988958 0.994509 1.012678 1.021330 1.032736 1.045199 1.050547 1.067191 1.084906 1.092662 1.097777 1.115882 1.118047 1.145035 1.153913 1.165971 1.172823 1.189707 1.218455 1.234792 1.250407 1.286457 1.316364 1.331861 1.403889 1.455513 1.538749 1.638491 1.669247 1.677992 1.701392 1.731367 1.754370 22.272506 22.422520 22.490483 22.496045 22.543902 22.559275 22.574826 22.592389 22.625470 22.639819 22.659093 22.681465 22.757184 31.540274 41.477885 41.496928 41.498592 41.505799 41.519096 41.545471</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="238">29.115979 29.118312 29.117286 29.118433 29.118702 29.118916 22.045062 15.956374 15.956291 15.958940 15.958923 15.958480 15.958172 15.957331 15.953301 15.955894 15.958645 15.954396 15.954206 15.955553 2.472095 2.371702 2.733923 2.557002 2.542273 2.653962 1.914780 1.557647 1.656588 1.716309 1.679406 1.652058 1.691843 1.649597 1.570565 1.647498 1.594117 1.564559 1.575408 1.476419 1.424546 1.486138 1.594879 1.482758 1.361202 1.898107 1.329456 1.420206 1.518727 1.370164 1.376693 1.746256 1.494163 1.366879 1.361532 1.505074 1.529505 1.466471 1.457860 1.326300 1.404736 1.558850 2.082853 2.013332 1.983140 1.552329 2.035794 2.238884 2.254798 2.193549 1.333471 2.454179 2.286693 2.211701 2.140777 1.729801 1.815895 1.595356 1.842117 1.937626 1.881629 1.752240 1.734582 1.374439 1.531348 1.614446 1.707526 1.597482 1.378272 1.602382 1.397682 1.728082 1.506301 1.568228 1.611719 1.698721 1.552479 1.445359 1.762246 1.329859 1.131242 1.683230 1.605694 1.472516 1.579611 1.739684 1.520875 1.712463 1.696600 1.605067 1.244653 1.771330 1.776660 1.460526 1.803834 1.773824 2.089529 1.440052 1.712725 1.843094 1.521220 1.553894 1.743576 2.009023 1.777672 1.875650 1.814100 2.035943 1.734583 1.733914 1.749240 1.981206 2.061223 2.063946 1.906214 2.113378 2.099946 1.990391 2.019268 2.028191 1.875161 2.178228 2.003159 2.146910 2.189166 2.353919 1.791109 1.993114 1.967439 2.372511 2.197402 2.164506 2.121429 2.046079 3.150667 2.298551 2.309032 2.502817 2.320485 2.364729 2.524140 2.494100 2.672441 2.477606 2.423705 2.357075 2.514623 2.620793 2.668682 2.667279 2.765719 2.786426 2.801588 2.709079 2.896415 2.887116 2.772522 2.964661 2.911715 3.033845 2.917686 2.975601 2.713247 2.855075 2.911787 2.972958 2.910199 2.885070 2.654147 2.676100 2.794398 2.740121 2.627057 2.896196 2.834400 2.678069 2.663133 2.927207 2.842181 2.753799 2.788386 2.897576 3.101673 2.931447 2.898083 2.837362 3.039615 2.913139 2.891288 3.153553 3.134442 3.854339 4.851282 4.766140 5.021967 4.949481 5.350968 4.842618 57.409944 57.416394 57.406883 57.390654 57.412778 57.401771 57.399574 57.405157 57.385743 57.373010 57.395652 57.397864 57.380919 80.071831 105.851282 105.849327 105.848848 105.848343 105.847914 105.839959</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.006917501254D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4238.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-17T13:58:17.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O O O O N 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.488517 -0.411589 -0.441396 -0.429234 -0.282758 -0.289589 -0.434136 -0.183677 -0.070287 -0.128084 -0.483766 -0.355799 0.352507 0.029997 -0.416264 -0.305101 -0.244493 -0.261877 0.197369 -0.498822 0.231625 0.254414 0.265208 0.227867 0.253394 0.204230 0.200528 0.348256 0.388514 0.332736 0.361695 0.261145 0.350956 0.276063 0.236726 0.238798 0.241003 0.239094 0.233265</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-18.73955 -14.03190 -10.04572 -9.98339 -9.97066 -9.96384 -9.96288 -9.95041 -9.95028 -9.93974 -9.93467 -9.93437 -9.92905 -9.92646 -9.91801 -1.02315 -0.95913 -0.94382 -0.94065 -0.92723 -0.90200 -0.87849 -0.79208 -0.72558 -0.71985 -0.69820 -0.67580 -0.66125 -0.62520 -0.59696 -0.57442 -0.54772 -0.54670 -0.53857 -0.49695 -0.49602 -0.48027 -0.46777 -0.45852 -0.44643 -0.43866 -0.43757 -0.43085 -0.42450 -0.41697 -0.40520 -0.39976 -0.39138 -0.38774 -0.38214 -0.37497 -0.36758 -0.36075 -0.34889 -0.34471 -0.33696 -0.33025 -0.31594 -0.31285 -0.29936 -0.28873 -0.28097 -0.27250 -0.26511 -0.26193 -0.25179 -0.24810 -0.23387 -0.22831 -0.19890 -0.19566</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="162">-0.09962 -0.04925 -0.01544 0.01382 0.02746 0.03202 0.05919 0.07100 0.08039 0.08756 0.09241 0.09629 0.10470 0.10929 0.11306 0.11848 0.11930 0.12632 0.12947 0.13870 0.14114 0.14635 0.14960 0.16055 0.16209 0.16493 0.16913 0.17490 0.18325 0.19376 0.20163 0.20323 0.20752 0.21234 0.21383 0.22312 0.23434 0.23968 0.25052 0.25950 0.26403 0.26899 0.27680 0.28594 0.29918 0.30094 0.30555 0.32004 0.32615 0.33595 0.33737 0.34355 0.34627 0.35404 0.35781 0.36336 0.36961 0.38157 0.38483 0.39070 0.39943 0.40265 0.41415 0.41955 0.42859 0.43153 0.44382 0.45336 0.45891 0.47361 0.47779 0.48947 0.49965 0.50959 0.53121 0.57107 0.58211 0.58957 0.60176 0.61773 0.63249 0.63625 0.64604 0.65707 0.66754 0.67652 0.69705 0.70740 0.71772 0.73046 0.73759 0.76542 0.78359 0.79870 0.80440 0.82713 0.83047 0.84684 0.86300 0.87196 0.88317 0.89149 0.91134 0.92013 0.93051 0.93933 0.95001 0.96359 0.97359 0.98896 0.99451 1.01268 1.02133 1.03274 1.04520 1.05055 1.06719 1.08491 1.09266 1.09778 1.11588 1.11805 1.14504 1.15391 1.16597 1.17282 1.18971 1.21846 1.23479 1.25041 1.28646 1.31636 1.33186 1.40389 1.45551 1.53875 1.63849 1.66925 1.67799 1.70139 1.73137 1.75437 22.27251 22.42252 22.49048 22.49605 22.54390 22.55928 22.57483 22.59239 22.62547 22.63982 22.65909 22.68147 22.75718 31.54027 41.47789 41.49693 41.49859 41.50580 41.51910 41.54547</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="238">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="238">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="238">-18.82187 -18.78326 -18.77764 -18.77385 -18.76013 -18.73955 -14.03190 -10.04572 -9.98339 -9.97066 -9.96384 -9.96288 -9.95041 -9.95028 -9.93974 -9.93467 -9.93437 -9.92905 -9.92646 -9.91801 -1.02315 -0.95913 -0.94382 -0.94065 -0.92723 -0.90200 -0.87849 -0.79208 -0.72558 -0.71985 -0.69820 -0.67580 -0.66125 -0.62520 -0.59696 -0.57442 -0.54772 -0.54670 -0.53857 -0.49695 -0.49602 -0.48027 -0.46777 -0.45852 -0.44643 -0.43866 -0.43757 -0.43085 -0.42450 -0.41697 -0.40520 -0.39976 -0.39138 -0.38774 -0.38214 -0.37497 -0.36758 -0.36075 -0.34889 -0.34471 -0.33696 -0.33025 -0.31594 -0.31285 -0.29936 -0.28873 -0.28097 -0.27250 -0.26511 -0.26193 -0.25179 -0.24810 -0.23387 -0.22831 -0.19890 -0.19566 -0.09962 -0.04925 -0.01544 0.01382 0.02746 0.03202 0.05919 0.07100 0.08039 0.08756 0.09241 0.09629 0.10470 0.10929 0.11306 0.11848 0.11930 0.12632 0.12947 0.13870 0.14114 0.14635 0.14960 0.16055 0.16209 0.16493 0.16913 0.17490 0.18325 0.19376 0.20163 0.20323 0.20752 0.21234 0.21383 0.22312 0.23434 0.23968 0.25052 0.25950 0.26403 0.26899 0.27680 0.28594 0.29918 0.30094 0.30555 0.32004 0.32615 0.33595 0.33737 0.34355 0.34627 0.35404 0.35781 0.36336 0.36961 0.38157 0.38483 0.39070 0.39943 0.40265 0.41415 0.41955 0.42859 0.43153 0.44382 0.45336 0.45891 0.47361 0.47779 0.48947 0.49965 0.50959 0.53121 0.57107 0.58211 0.58957 0.60176 0.61773 0.63249 0.63625 0.64604 0.65707 0.66754 0.67652 0.69705 0.70740 0.71772 0.73046 0.73759 0.76542 0.78359 0.79870 0.80440 0.82713 0.83047 0.84684 0.86300 0.87196 0.88317 0.89149 0.91134 0.92013 0.93051 0.93933 0.95001 0.96359 0.97359 0.98896 0.99451 1.01268 1.02133 1.03274 1.04520 1.05055 1.06719 1.08491 1.09266 1.09778 1.11588 1.11805 1.14504 1.15391 1.16597 1.17282 1.18971 1.21846 1.23479 1.25041 1.28646 1.31636 1.33186 1.40389 1.45551 1.53875 1.63849 1.66925 1.67799 1.70139 1.73137 1.75437 22.27251 22.42252 22.49048 22.49605 22.54390 22.55928 22.57483 22.59239 22.62547 22.63982 22.65909 22.68147 22.75718 31.54027 41.47789 41.49693 41.49859 41.50580 41.51910 41.54547</array>
                        <matrix cols="238"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O O O O N 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.503973 -0.425296 -0.464735 -0.441451 -0.282894 -0.328979 -0.424148 -0.156032 -0.070422 -0.137507 -0.490692 -0.326354 0.342604 0.049503 -0.436309 -0.308295 -0.223921 -0.260547 0.203059 -0.496654 0.215730 0.255993 0.269383 0.233418 0.259606 0.203457 0.192870 0.353286 0.391841 0.335160 0.371115 0.276394 0.354299 0.274422 0.235234 0.237400 0.245121 0.242315 0.236000</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">2.52345030e+00 3.68557876e-01 1.07204898e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.4140 0.9368 0.2725</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.4877</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-143.7696 -104.5986 -124.7970</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.5199 7.4288 3.2064</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-19.3812 19.7898 -0.4086 -13.5199 7.4288 3.2064</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">210.5355 -9.3264 16.1227 64.2610 9.8209 -13.6855 57.5174 38.2785 5.9893 -3.5295</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6146.6138 -1599.1779 -1420.4277 3.5832 319.6793 159.6772 -98.3175 195.2999 -148.0423 -1144.8060 -1276.1723 -538.0316 110.0029 54.9110 58.8278</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">-1011.627857</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.534E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.681E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-14.4094569,14.713253,-0.303796,-10.0517433,5.5231278,2.3838779</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H19N1O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.5234503 0.3685579 0.1072049</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.83741523"
                        y3="1.59719897"
                        z3="0.63230236">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000006979 -0.000035908 0.000049757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000027985 0.000082349 0.000034189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000713 -0.000197556 -0.000094693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000049316 0.000108909 -0.000218819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000073648 -0.000075733 -0.000116350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000155469 -0.000006034 -0.000040826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000111283 0.000118594 0.000085109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000080570 0.000000202 -0.000074012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000112861 -0.000042693 0.000071322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000165842 0.000154781 0.000229289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000036627 -0.000021747 -0.000078776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000193499 0.000024745 -0.000191856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000055652 0.000018341 0.000006535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000048376 -0.000100679 -0.000140032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000081293 -0.000035524 0.000063883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000034179 0.000089176 -0.000026034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000019834 -0.000069182 -0.000029492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000065650 -0.000008570 -0.000058684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000360869 0.000331008 0.000404473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000032721 -0.000107539 -0.000060119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000061515 0.000009449 0.000018484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000061412 0.000015955 -0.000064260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000140295 -0.000043498 0.000020931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000056867 0.000070341 0.000062338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000014339 -0.000001359 -0.000045707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000057749 -0.000057937 0.000112810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000066350 -0.000025149 -0.000088690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000039480 -0.000154274 -0.000096180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000031287 0.000012027 0.000034961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000013160 -0.000072430 -0.000009734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000039206 0.000028312 0.000042554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000031363 0.000010825 -0.000006684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000052353 -0.000029558 0.000169248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000024868 -0.000003057 0.000012685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000018253 -0.000022308 -0.000026647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000020375 -0.000025891 -0.000035154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000030345 -0.000009898 0.000080640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000063106 0.000048381 -0.000003262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000007921 0.000023126 0.000006801</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.09894927"
                        y3="-0.8382305"
                        z3="-2.23874832"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.40098221"
                        y3="1.16049804"
                        z3="0.26019263"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.07826107"
                        y3="-0.83621214"
                        z3="2.07638021"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.26091612"
                        y3="-2.45478477"
                        z3="0.03396697"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.69832221"
                        y3="-1.9786222"
                        z3="-1.61552961"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.56050422"
                        y3="0.43242558"
                        z3="-1.58086995"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.10629806"
                        y3="0.32207206"
                        z3="-0.06826313"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.94829036"
                        y3="0.48421499"
                        z3="-1.60171521"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.55605633"
                        y3="-0.05249112"
                        z3="0.30926697"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.6257846"
                        y3="1.16364568"
                        z3="-2.04253321"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.67072627"
                        y3="-0.6760525"
                        z3="1.71409578"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.32283563"
                        y3="0.71079491"
                        z3="-0.46068812"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.25483308"
                        y3="-0.27780089"
                        z3="0.0526027"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.2436056"
                        y3="1.97011609"
                        z3="0.22517642"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.04647673"
                        y3="0.02516882"
                        z3="1.19587261"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.04502863"
                        y3="2.23408011"
                        z3="1.34946707"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.94862746"
                        y3="1.26183941"
                        z3="1.85259542"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.35851161"
                        y3="-1.59885023"
                        z3="-0.59146465"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.40045245"
                        y3="-3.79859968"
                        z3="-0.57467971"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.40965722"
                        y3="-0.46762165"
                        z3="0.28708608"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.79728276"
                        y3="1.0711569"
                        z3="-1.99396679"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.97835566"
                        y3="-0.73560847"
                        z3="-0.44642183"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.61302176"
                        y3="2.20850897"
                        z3="-1.69547743"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.61891893"
                        y3="1.18019791"
                        z3="-3.1475501"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.23041758"
                        y3="-1.6891133"
                        z3="1.72853708"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.13773155"
                        y3="-0.03673867"
                        z3="2.45253543"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.77981719"
                        y3="-0.4756279"
                        z3="-2.02391111"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.88917135"
                        y3="1.64135424"
                        z3="0.92446021"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.34417402"
                        y3="-1.42169276"
                        z3="-1.95845828"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.84761733"
                        y3="1.88866763"
                        z3="0.65885832"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.6229566"
                        y3="2.77281938"
                        z3="-0.18484521"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.53599323"
                        y3="-0.01792717"
                        z3="1.73946072"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.73665945"
                        y3="-0.74300858"
                        z3="1.55524656"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.97263358"
                        y3="3.21483252"
                        z3="1.83390816"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.56423615"
                        y3="1.47618559"
                        z3="2.73087713"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.72169722"
                        y3="-3.71160319"
                        z3="-1.62603968"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.43989845"
                        y3="-4.33896597"
                        z3="-0.53332418"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.16429041"
                        y3="-4.30082413"
                        z3="0.03499371"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.14219999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H19NO6/c1-20-13(19)8-4-2-3-5-9(8)14-6-10(16)12(18)11(17)7-15/h2-5,10-12,14-18H,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,17,16,15,11,12,14,13,9,10,8,19,7,4,2,3,1,6,5/CRV:2.3,3.3,4.3,5.3,8.3,9.3,13.3,19.1/rA:39OOOOOO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s7s9;s4s10;s7;s13;s13;s14;s15;s16s17;s5s6s14;s5;s8;s9;s10;s11;s11;s12;s12;s7;s1;s2;s3;s15;s4;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2074</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000270083</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H19NO6)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.83742"
                        y3="1.5972"
                        z3="0.6323"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.09895"
                        y3="-0.83823"
                        z3="-2.23875"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.40098"
                        y3="1.1605"
                        z3="0.26019"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.07826"
                        y3="-0.83621"
                        z3="2.07638"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.26092"
                        y3="-2.45479"
                        z3="0.03397"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.69832"
                        y3="-1.97862"
                        z3="-1.61553"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.5605"
                        y3="0.43243"
                        z3="-1.58087"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.1063"
                        y3="0.32207"
                        z3="-0.06826"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.94829"
                        y3="0.48422"
                        z3="-1.60172"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.55606"
                        y3="-0.05249"
                        z3="0.30927"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.62579"
                        y3="1.16365"
                        z3="-2.04253"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.67073"
                        y3="-0.67605"
                        z3="1.7141"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.32284"
                        y3="0.7108"
                        z3="-0.46069"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.25483"
                        y3="-0.2778"
                        z3="0.0526"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.24361"
                        y3="1.97012"
                        z3="0.22518"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.04648"
                        y3="0.02517"
                        z3="1.19587"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.04503"
                        y3="2.23408"
                        z3="1.34947"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.94863"
                        y3="1.26184"
                        z3="1.8526"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.35851"
                        y3="-1.59885"
                        z3="-0.59147"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.40045"
                        y3="-3.7986"
                        z3="-0.57468"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.40966"
                        y3="-0.46762"
                        z3="0.28709"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.79728"
                        y3="1.07116"
                        z3="-1.99397"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.97836"
                        y3="-0.73561"
                        z3="-0.44642"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.61302"
                        y3="2.20851"
                        z3="-1.69548"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.61892"
                        y3="1.1802"
                        z3="-3.14755"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.23042"
                        y3="-1.68911"
                        z3="1.72854"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.13773"
                        y3="-0.03674"
                        z3="2.45254"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.77982"
                        y3="-0.47563"
                        z3="-2.02391"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.88917"
                        y3="1.64135"
                        z3="0.92446"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.34417"
                        y3="-1.42169"
                        z3="-1.95846"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.84762"
                        y3="1.88867"
                        z3="0.65886"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.62296"
                        y3="2.77282"
                        z3="-0.18485"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.53599"
                        y3="-0.01793"
                        z3="1.73946"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.73666"
                        y3="-0.74301"
                        z3="1.55525"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.97263"
                        y3="3.21483"
                        z3="1.83391"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.56424"
                        y3="1.47619"
                        z3="2.73088"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.7217"
                        y3="-3.7116"
                        z3="-1.62604"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.4399"
                        y3="-4.33897"
                        z3="-0.53332"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.16429"
                        y3="-4.30082"
                        z3="0.03499"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
               </bondArray>
               <formula concise="C13H19NO6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.14219999999983</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/C13H19NO6/c1-20-13(19)8-4-2-3-5-9(8)14-6-10(16)12(18)11(17)7-15/h2-5,10-12,14-18H,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,17,16,15,11,12,14,13,9,10,8,19,7,4,2,3,1,6,5/CRV:2.3,3.3,4.3,5.3,8.3,9.3,13.3,19.1/rA:39OOOOOO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s7s9;s4s10;s7;s13;s13;s14;s15;s16s17;s5s6s14;s5;s8;s9;s10;s11;s11;s12;s12;s7;s1;s2;s3;s15;s4;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27162.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=000270083-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000270083</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 16 16 16 16 14 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 0 0 2 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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">0.000454 0.000099 0.076400 0.020874</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.032113e-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">1638.5803916069</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">556</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.837415"
                                 y3="1.597199"
                                 z3="0.632302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.098949"
                                 y3="-0.83823"
                                 z3="-2.238748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.400982"
                                 y3="1.160498"
                                 z3="0.260193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.078261"
                                 y3="-0.836212"
                                 z3="2.07638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.260916"
                                 y3="-2.454785"
                                 z3="0.033967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.698322"
                                 y3="-1.978622"
                                 z3="-1.61553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.560504"
                                 y3="0.432426"
                                 z3="-1.58087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.106298"
                                 y3="0.322072"
                                 z3="-0.068263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.94829"
                                 y3="0.484215"
                                 z3="-1.601715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.556056"
                                 y3="-0.052491"
                                 z3="0.309267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.625785"
                                 y3="1.163646"
                                 z3="-2.042533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.670726"
                                 y3="-0.676052"
                                 z3="1.714096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.322836"
                                 y3="0.710795"
                                 z3="-0.460688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.254833"
                                 y3="-0.277801"
                                 z3="0.052603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.243606"
                                 y3="1.970116"
                                 z3="0.225176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.046477"
                                 y3="0.025169"
                                 z3="1.195873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.045029"
                                 y3="2.23408"
                                 z3="1.349467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.948627"
                                 y3="1.261839"
                                 z3="1.852595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.358512"
                                 y3="-1.59885"
                                 z3="-0.591465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.400452"
                                 y3="-3.7986"
                                 z3="-0.57468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.409657"
                                 y3="-0.467622"
                                 z3="0.287086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.797283"
                                 y3="1.071157"
                                 z3="-1.993967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.978356"
                                 y3="-0.735608"
                                 z3="-0.446422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.613022"
                                 y3="2.208509"
                                 z3="-1.695477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.618919"
                                 y3="1.180198"
                                 z3="-3.14755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.230418"
                                 y3="-1.689113"
                                 z3="1.728537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.137732"
                                 y3="-0.036739"
                                 z3="2.452535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.779817"
                                 y3="-0.475628"
                                 z3="-2.023911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.889171"
                                 y3="1.641354"
                                 z3="0.92446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.344174"
                                 y3="-1.421693"
                                 z3="-1.958458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.847617"
                                 y3="1.888668"
                                 z3="0.658858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.622957"
                                 y3="2.772819"
                                 z3="-0.184845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.535993"
                                 y3="-0.017927"
                                 z3="1.739461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.736659"
                                 y3="-0.743009"
                                 z3="1.555247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.972634"
                                 y3="3.214833"
                                 z3="1.833908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.564236"
                                 y3="1.476186"
                                 z3="2.730877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.721697"
                                 y3="-3.711603"
                                 z3="-1.62604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.439898"
                                 y3="-4.338966"
                                 z3="-0.533324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.16429"
                                 y3="-4.300824"
                                 z3="0.034994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                        </bondArray>
                        <formula concise="C13H19NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.14219999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H19NO6/c1-20-13(19)8-4-2-3-5-9(8)14-6-10(16)12(18)11(17)7-15/h2-5,10-12,14-18H,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,17,16,15,11,12,14,13,9,10,8,19,7,4,2,3,1,6,5/CRV:2.3,3.3,4.3,5.3,8.3,9.3,13.3,19.1/rA:39OOOOOO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s7s9;s4s10;s7;s13;s13;s14;s15;s16s17;s5s6s14;s5;s8;s9;s10;s11;s11;s12;s12;s7;s1;s2;s3;s15;s4;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 3.773943 0.000000 2.626985 3.941951 0.000000 4.302317 5.243723 2.782821 0.000000 6.539844 6.042072 8.475030 8.736882 0.000000 5.508238 4.013497 7.111534 7.801114 2.321480 0.000000 3.464800 3.019944 5.341905 6.839634 4.270353 2.666268 0.000000 1.479540 2.461170 2.465039 3.843654 6.043871 4.707692 3.067897 0.000000 2.498371 1.475591 3.152738 5.006858 6.200726 4.400402 2.509415 1.550075 0.000000 2.404071 3.038573 1.479071 2.460491 7.233112 5.918050 4.555637 1.544223 2.554372 0.000000 2.968292 2.493235 4.422066 6.386659 5.701872 3.931622 1.468025 2.607280 1.550795 3.949233 0.000000 3.114318 4.256966 2.453574 1.462209 7.350808 6.450564 5.476206 2.573031 3.912494 1.541273 5.173820 0.000000 3.459411 4.155669 5.786536 7.057194 3.744561 2.950867 1.383274 3.473336 3.471822 4.997902 2.550379 5.620382 0.000000 4.538521 4.951746 6.812611 7.627697 2.398293 2.446460 2.458334 4.403853 4.580795 5.820917 3.842567 6.166961 1.452380 0.000000 3.130097 5.013023 5.702463 7.160198 4.866811 4.380354 2.468384 3.744865 3.966564 5.209104 3.047543 5.776655 1.436167 2.470929 0.000000 5.161520 6.246398 7.591384 8.217581 2.747031 3.706304 3.749163 5.313876 5.743250 6.662248 5.026819 6.773558 2.487009 1.423221 2.824078 0.000000 3.999164 6.283863 6.624964 7.790787 5.019400 5.163165 3.746551 4.785316 5.264798 6.138614 4.448004 6.424304 2.473585 2.834682 1.405698 2.430180 0.000000 4.950533 6.828426 7.520822 8.299568 4.149485 4.908334 4.263771 5.488636 6.042909 6.813239 5.287541 6.898582 2.880646 2.468160 2.461147 1.403642 1.419465 0.000000 5.414623 4.812592 7.350516 7.937544 1.392165 1.276239 2.887531 4.888580 4.889612 6.179374 4.317755 6.520650 2.534598 1.473344 3.827197 2.511038 4.307765 3.808570 0.000000 7.616213 6.463461 9.281812 9.364424 1.481810 2.700543 5.194161 6.896426 6.928661 7.950327 6.556604 8.061660 4.966299 3.755257 6.210462 4.228636 6.475549 5.630617 2.434095 0.000000 2.136735 2.644298 3.405807 4.098303 5.082041 3.944946 2.860224 1.111395 2.182588 2.186288 2.950020 2.681834 3.068281 3.676887 3.603638 4.574480 4.512505 4.943328 4.031207 5.913984 0.000000 2.845234 2.047766 2.767864 5.040699 7.297024 5.445625 3.442871 2.178744 1.104152 2.672678 2.174009 4.191106 4.410917 5.615337 4.696968 6.739340 5.998244 6.917216 5.973121 8.008797 3.081647 0.000000 3.345035 2.599064 2.067156 2.753987 7.456098 5.927611 4.822087 2.183184 2.635116 1.102747 4.170668 2.183122 5.494991 6.269869 5.919533 7.254253 6.951650 7.566926 6.397040 7.990318 2.684784 2.655980 0.000000 2.700258 3.433037 4.389945 6.590568 6.304338 4.783385 2.131846 2.904538 2.182870 4.218124 1.101067 5.412526 2.741422 4.178769 2.681941 5.149642 4.041976 5.115696 4.954275 7.310918 3.424450 2.480658 4.642568 0.000000 3.993232 2.662792 5.090884 7.158288 6.195827 4.206523 2.098735 3.525718 2.154350 4.700625 1.105162 6.032810 3.348131 4.541497 3.932970 5.799530 5.332021 6.142923 4.808511 6.896625 3.890669 2.467370 4.717226 1.779318 0.000000 3.733903 4.212312 3.412702 2.064693 6.752425 5.963143 5.461153 2.921815 4.178251 2.190639 5.398455 1.104705 5.593245 5.906652 5.972181 6.528545 6.585247 6.848657 6.051999 7.329610 2.623927 4.654431 2.489785 5.810860 6.231300 0.000000 2.770167 4.871303 2.799204 2.132206 7.255282 6.611163 5.492306 2.747185 4.257124 2.183768 5.287385 1.112698 5.379809 5.907414 5.308928 6.310901 5.764928 6.252200 6.474166 8.127944 2.803760 4.595076 3.098228 5.349888 6.259897 1.806406 0.000000 4.266378 2.909455 5.893617 7.159573 3.782562 1.808153 1.033898 3.576387 2.922690 4.941919 2.159464 5.815514 2.036206 2.554744 3.354871 3.969327 4.508099 4.769678 2.409524 4.473270 3.183484 3.897318 5.019589 3.041786 2.441472 5.624535 5.964762 0.000000 0.993213 4.197354 3.606285 5.001373 5.898691 5.123563 3.136836 2.051195 2.973594 3.218672 3.016724 3.705529 2.770839 3.785241 2.268440 4.263220 3.023489 3.966631 4.831604 7.088116 2.263831 3.533162 4.131868 2.694809 4.106941 4.149697 3.194845 3.995000 0.000000 4.008620 0.994322 4.575390 5.528663 5.122879 3.112001 2.684796 2.682235 2.030937 3.451045 2.684610 4.410950 3.728775 4.278517 4.792623 5.596519 5.982787 6.336688 3.950941 5.484159 2.440698 2.885669 3.113821 3.712426 2.951232 4.150104 4.959013 2.326083 4.230898 0.000000 2.031396 4.346255 0.997686 3.308901 8.353880 7.133457 5.154469 2.452574 3.269575 1.993820 4.266541 2.778958 5.419811 6.503924 5.110310 7.161672 5.943023 6.928698 7.227872 9.295221 3.410860 2.967997 2.850537 4.013452 5.041345 3.784926 2.725510 5.848101 2.980623 4.906736 0.000000 2.846619 4.966585 5.295054 7.116328 5.859569 5.077348 2.725844 3.669957 3.722437 5.068597 2.756773 5.825496 2.194963 3.467807 1.094374 3.915279 2.160241 3.441361 4.721121 7.144928 3.854179 4.226892 5.792199 2.031772 3.585571 6.198255 5.384438 3.736198 2.190274 4.960770 4.634608 0.000000 4.184963 5.320932 2.205713 0.996305 9.286151 8.211918 6.956629 3.891821 4.928206 2.442703 6.309496 1.978129 7.239836 7.975587 7.225534 8.599775 7.918051 8.581339 8.381870 9.975409 4.397530 4.756587 2.778378 6.402457 7.035339 2.847571 2.502096 7.366269 5.001039 5.763377 2.766482 7.030212 0.000000 6.115448 6.961163 8.457051 8.830803 2.338974 3.966785 4.615716 6.157136 6.617487 7.430543 5.967434 7.409391 3.464691 2.161057 3.917327 1.093434 3.430308 2.174586 2.690748 3.739821 5.307414 7.653791 7.970457 6.180485 6.692241 7.033157 6.968586 4.650245 5.242269 6.214628 8.077777 5.008404 9.302782 0.000000 4.310113 7.042133 6.878943 8.135409 6.086380 6.240661 4.625647 5.350141 5.885017 6.600481 5.097641 6.855717 3.457978 3.930798 2.160745 3.425520 1.096267 2.183368 5.403969 7.551702 5.233835 6.480747 7.498011 4.489417 5.972505 7.150632 6.088617 5.470382 3.390112 6.846943 6.083977 2.468272 8.175521 4.342113 0.000000 5.796248 7.881964 8.345576 8.970413 4.776804 5.857353 5.357518 6.428228 7.081194 7.674608 6.359198 7.616472 3.974391 3.458924 3.450772 2.174802 2.188764 1.093754 4.684824 6.227110 5.872829 7.934552 8.478087 6.130122 7.220962 7.562481 6.876248 5.845560 4.808665 7.381061 7.707073 4.339794 9.275206 2.517273 2.522032 0.000000 8.011692 6.520092 9.657803 9.970710 2.132495 2.664091 5.212308 7.256909 7.053668 8.372586 6.545389 8.661351 5.164318 4.093962 6.469147 4.731023 6.856822 6.118306 2.718887 1.102780 6.365081 8.093656 8.338996 7.337734 6.714585 7.979696 8.785850 4.391411 7.511278 5.569312 9.689082 7.329868 10.520203 4.351248 7.937630 6.776480 0.000000 7.408923 5.980364 8.813139 8.694973 2.132142 2.700431 5.234086 6.527592 6.607627 7.418577 6.477257 7.470446 5.172349 4.107386 6.466139 4.733258 6.848778 6.109045 2.741941 1.102892 5.520820 7.670135 7.361095 7.317127 6.830206 6.655090 7.650782 4.461289 6.998004 4.986049 8.929589 7.348483 9.351565 4.355987 7.929817 6.762776 1.797393 0.000000 8.435871 7.509169 10.160740 10.079461 2.055224 3.768003 6.164572 7.791155 7.933413 8.816309 7.557868 8.794648 5.782377 4.453207 6.920351 4.616423 6.994575 5.977017 3.309675 1.098808 6.769481 9.024321 8.901978 8.257642 7.940357 8.023143 8.794683 5.506893 7.850993 6.527359 10.143455 7.913646 10.739828 3.892568 8.032717 6.403257 1.817169 1.816031 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H19NO6</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="2.012889"
                                 y3="1.417413"
                                 z3="0.066928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.522126"
                                 y3="-1.98359"
                                 z3="1.627368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.388284"
                                 y3="0.300922"
                                 z3="0.176465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.775281"
                                 y3="-0.852062"
                                 z3="-2.326524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.855379"
                                 y3="-1.253207"
                                 z3="-1.028874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.36671"
                                 y3="-1.873526"
                                 z3="0.640959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.747979"
                                 y3="0.008024"
                                 z3="1.614851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.949628"
                                 y3="-0.058135"
                                 z3="0.155218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.705367"
                                 y3="-0.519475"
                                 z3="1.61475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.313833"
                                 y3="-0.55663"
                                 z3="-0.369254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.524161"
                                 y3="0.192447"
                                 z3="2.323895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.408326"
                                 y3="-0.5455"
                                 z3="-1.907587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.341171"
                                 y3="0.891918"
                                 z3="0.731505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.415549"
                                 y3="0.445189"
                                 z3="-0.13772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.943287"
                                 y3="2.2691"
                                 z3="0.644126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.030246"
                                 y3="1.366971"
                                 z3="-1.031041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.57726"
                                 y3="3.150819"
                                 z3="-0.248419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.621354"
                                 y3="2.707863"
                                 z3="-1.101962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.846851"
                                 y3="-0.963413"
                                 z3="-0.113989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.32353"
                                 y3="-2.659013"
                                 z3="-1.046288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.133582"
                                 y3="-0.448552"
                                 z3="-0.490415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.624173"
                                 y3="-0.357261"
                                 z3="2.205203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.520154"
                                 y3="-1.568388"
                                 z3="0.017826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.759792"
                                 y3="1.260151"
                                 z3="2.453643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.431276"
                                 y3="-0.25238"
                                 z3="3.331311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.767331"
                                 y3="-1.332478"
                                 z3="-2.343664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.083545"
                                 y3="0.445393"
                                 z3="-2.295846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.188703"
                                 y3="-0.927042"
                                 z3="1.633875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.122086"
                                 y3="1.791492"
                                 z3="-0.163305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.686756"
                                 y3="-2.21064"
                                 z3="1.138204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.034783"
                                 y3="1.232909"
                                 z3="0.133839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.202974"
                                 y3="2.665263"
                                 z3="1.346014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.366088"
                                 y3="-0.375033"
                                 z3="-1.681532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.835144"
                                 y3="0.995726"
                                 z3="-1.671286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.261009"
                                 y3="4.200222"
                                 z3="-0.271649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.104709"
                                 y3="3.401468"
                                 z3="-1.795921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.703511"
                                 y3="-2.9487"
                                 z3="-0.052397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.498098"
                                 y3="-3.333682"
                                 z3="-1.328872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.1239"
                                 y3="-2.67509"
                                 z3="-1.798969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                        </bondArray>
                        <formula concise="C13H19NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.14219999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H19NO6/c1-20-13(19)8-4-2-3-5-9(8)14-6-10(16)12(18)11(17)7-15/h2-5,10-12,14-18H,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,17,16,15,11,12,14,13,9,10,8,19,7,4,2,3,1,6,5/CRV:2.3,3.3,4.3,5.3,8.3,9.3,13.3,19.1/rA:39OOOOOO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s7s9;s4s10;s7;s13;s13;s14;s15;s16s17;s5s6s14;s5;s8;s9;s10;s11;s11;s12;s12;s7;s1;s2;s3;s15;s4;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4517520 0.1855853 0.1703051</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= 12561 NPrTT= 64023 LenC2= 11041 LenP2D= 34976.</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= 238 RedAO= T EigKep= 5.89D-04 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 233 233 233 233 233 MxSgAt= 39 MxSgA2= 39.</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">-1011.26601765073</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.38534239889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119324748164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.51375475637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128412357480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.43365357431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.080101182059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.50701796083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.073364386514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.62637068855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119352727720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.62721507353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000844384980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.62775649519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000541421658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.62780743038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050935193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.62781482376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007393385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.62788196091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067137148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.62788303325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001072337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.62788201273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001020517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.62788361645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001603714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.62788365416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.62788365477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.62788365488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.62788365488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1011.62788365</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.006917457694e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.644191009595e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.987065276639e+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">IVT=      191812 IEndB=      191812 NGot=   402653184 MDV=   402534895</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402534895 LenY=   402477810</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">Fock matrices will be formed incrementally for  20 cycles.</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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 402652552 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 780000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 3.89D+02 1.03D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.09D+02 2.44D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 3.88D-01 5.98D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 1.41D-04 1.11D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.61D-08 9.32D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 2.39D-12 1.61D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.12D-15 3.29D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 553 with 120 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 176.02 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">192.542 9.099 191.047 35.344 -9.095 144.480</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">308.756 21.384 378.966 101.455 -39.249 270.082</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">PT4397.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-17T14:18:25.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-18.82188 -18.78326 -18.77764 -18.77384 -18.76013 -18.73955 -14.03191 -10.04572 -9.98339 -9.97066 -9.96384 -9.96288 -9.95041 -9.95027 -9.93973 -9.93466 -9.93437 -9.92904 -9.92646 -9.91801 -1.02315 -0.95913 -0.94382 -0.94065 -0.92723 -0.90200 -0.87849 -0.79208 -0.72558 -0.71985 -0.69820 -0.67580 -0.66125 -0.62520 -0.59696 -0.57442 -0.54772 -0.54669 -0.53858 -0.49695 -0.49601 -0.48027 -0.46777 -0.45852 -0.44643 -0.43866 -0.43757 -0.43085 -0.42450 -0.41697 -0.40520 -0.39976 -0.39138 -0.38774 -0.38214 -0.37497 -0.36758 -0.36075 -0.34889 -0.34471 -0.33695 -0.33025 -0.31594 -0.31285 -0.29936 -0.28873 -0.28097 -0.27250 -0.26510 -0.26193 -0.25179 -0.24810 -0.23387 -0.22831 -0.19890 -0.19566</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="162">-0.09962 -0.04924 -0.01544 0.01382 0.02746 0.03202 0.05919 0.07100 0.08038 0.08755 0.09241 0.09629 0.10471 0.10929 0.11306 0.11848 0.11932 0.12633 0.12947 0.13871 0.14114 0.14635 0.14960 0.16056 0.16209 0.16493 0.16914 0.17491 0.18326 0.19377 0.20166 0.20323 0.20753 0.21237 0.21381 0.22312 0.23434 0.23968 0.25055 0.25952 0.26405 0.26906 0.27677 0.28595 0.29923 0.30098 0.30556 0.32003 0.32614 0.33596 0.33738 0.34355 0.34630 0.35409 0.35781 0.36339 0.36963 0.38155 0.38483 0.39069 0.39941 0.40264 0.41414 0.41954 0.42858 0.43151 0.44382 0.45339 0.45888 0.47359 0.47781 0.48944 0.49964 0.50960 0.53119 0.57107 0.58209 0.58956 0.60176 0.61771 0.63248 0.63625 0.64604 0.65707 0.66754 0.67651 0.69706 0.70739 0.71772 0.73044 0.73758 0.76541 0.78357 0.79870 0.80440 0.82713 0.83047 0.84683 0.86300 0.87197 0.88317 0.89149 0.91133 0.92013 0.93051 0.93932 0.95001 0.96359 0.97359 0.98897 0.99453 1.01273 1.02133 1.03275 1.04522 1.05054 1.06719 1.08491 1.09268 1.09777 1.11588 1.11805 1.14504 1.15393 1.16599 1.17283 1.18976 1.21846 1.23480 1.25042 1.28646 1.31641 1.33186 1.40389 1.45552 1.53874 1.63850 1.66925 1.67797 1.70140 1.73138 1.75437 22.27251 22.42252 22.49049 22.49605 22.54390 22.55928 22.57483 22.59239 22.62547 22.63982 22.65909 22.68147 22.75719 31.54027 41.47789 41.49693 41.49859 41.50580 41.51910 41.54547</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O O O O N 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 H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.503994 -0.425249 -0.464737 -0.441460 -0.282885 -0.328939 -0.424234 -0.155795 -0.070889 -0.137630 -0.490385 -0.326296 0.342610 0.049468 -0.436251 -0.308353 -0.223881 -0.260564 0.202993 -0.496607 0.215708 0.256089 0.269404 0.233400 0.259552 0.203443 0.192868 0.353294 0.391848 0.335165 0.371111 0.276396 0.354301 0.274439 0.235215 0.237412 0.245107 0.242326 0.235999</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O O O O N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.112146 -0.090083 -0.093626 -0.087159 -0.282885 -0.328939 -0.070939 0.059913 0.185200 0.131773 0.002567 0.070016 0.342610 0.049468 -0.159855 -0.033914 0.011334 -0.023152 0.202993 0.226826</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">-2.37224662e+00 9.37081893e-01 1.00654509e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.92541639e+02 9.09861366e+00 1.91047327e+02 3.53443018e+01 -9.09458600e+00 1.44479561e+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">-3.9143 -0.0006 -0.0005 -0.0002 1.7509 7.8564 16.7146 31.9273 47.0126</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="111">16.4456 31.8068 46.9770 58.9480 73.5351 79.1491 93.9294 96.5096 127.7198 138.9656 156.9109 159.1593 190.6178 213.6157 222.5658 273.7849 281.1799 301.8108 315.7569 329.7909 366.5728 386.9674 389.5212 402.4583 427.8366 452.8750 467.2156 490.7704 505.4133 520.0854 526.6025 576.0497 606.9102 617.7890 648.8992 682.2937 717.1006 748.7820 761.1478 772.3261 791.1849 803.4959 824.4178 854.4018 865.8831 897.8280 920.5968 932.9555 968.7272 981.6288 988.8241 1019.1339 1019.8745 1040.2123 1045.5544 1058.4929 1064.9871 1086.7920 1112.3178 1114.0475 1146.9405 1149.4188 1159.2218 1177.0810 1182.1998 1206.0696 1234.1329 1248.3909 1258.0036 1270.8670 1275.5772 1288.8779 1329.6079 1340.4493 1350.0693 1354.1161 1359.9241 1371.5176 1380.7781 1384.5186 1392.6908 1423.4223 1439.8990 1446.2932 1451.9905 1463.6766 1467.7820 1468.6593 1519.6194 1565.0065 1602.9731 1627.3945 2941.8762 2971.2955 3005.7132 3024.5829 3049.7632 3063.1968 3075.4171 3096.9754 3108.1688 3131.6104 3150.5130 3154.1951 3163.0564 3181.3584 3311.4869 3465.4203 3481.0543 3483.1761 3506.4071</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">5.8479 5.2460 4.8243 5.9951 4.1684 5.5209 3.6885 1.3665 3.1706 4.3692 3.9980 3.8058 5.4850 5.7802 5.8930 4.3334 4.3933 4.5343 5.0005 4.4175 2.6535 1.3364 5.8365 1.6029 2.5217 2.1801 3.2545 1.2754 2.5564 3.4732 3.3853 4.0180 1.2042 3.4641 5.9763 5.4274 3.3220 2.9554 3.5280 1.5072 3.4311 1.6421 3.0337 3.6400 1.3909 2.8366 7.3509 2.7160 1.3545 4.1545 1.3257 3.1078 2.4238 2.3281 5.4253 2.8813 2.8016 2.3124 2.2294 1.2693 1.4008 1.4797 1.3993 1.0922 1.1598 1.4297 1.9235 1.3435 1.2713 1.4652 1.9333 1.3168 1.3590 1.6225 1.3056 1.4483 1.2273 1.2740 2.6040 1.6107 1.3043 1.5465 1.9397 2.2448 1.0504 1.0595 1.1084 1.1225 3.5299 6.5072 2.2137 5.6764 1.0672 1.0845 1.0295 1.0640 1.0926 1.0868 1.0890 1.0993 1.1047 1.0865 1.1049 1.0899 1.0935 1.0986 1.0798 1.0645 1.0652 1.0676 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0009 0.0031 0.0063 0.0123 0.0133 0.0204 0.0192 0.0075 0.0305 0.0497 0.0580 0.0568 0.1174 0.1554 0.1720 0.1914 0.2047 0.2433 0.2937 0.2831 0.2101 0.1179 0.5218 0.1530 0.2720 0.2634 0.4186 0.1810 0.3847 0.5535 0.5531 0.7856 0.2613 0.7790 1.4826 1.4886 1.0065 0.9763 1.2043 0.5297 1.2654 0.6246 1.2149 1.5656 0.6144 1.3472 3.6705 1.3928 0.7489 2.3587 0.7637 1.9018 1.4854 1.4842 3.4944 1.9020 1.8722 1.6092 1.6252 0.9281 1.0857 1.1518 1.1079 0.8916 0.9551 1.2253 1.7261 1.2336 1.1854 1.3943 1.8534 1.2888 1.4155 1.7177 1.4020 1.5647 1.3373 1.4120 2.9250 1.8191 1.4905 1.8462 2.3695 2.7665 1.3048 1.3373 1.4069 1.4265 4.8027 9.3903 3.3514 8.8574 5.4420 5.6411 5.4801 5.7351 5.9876 6.0083 6.0688 6.2120 6.2876 6.2777 6.4613 6.3887 6.4458 6.5511 6.9765 7.5317 7.6054 7.6314 7.7218</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.3569 0.2691 2.9449 1.2681 0.7578 1.1285 0.8523 1.6091 2.5392 4.8962 12.6186 2.1973 6.2809 0.0491 2.2738 4.2428 6.9529 25.0208 11.5146 19.7250 5.7366 0.9687 2.7993 110.1186 129.0990 141.1093 1.3501 51.0956 5.8650 4.4781 4.7532 12.3522 239.9677 32.2078 7.2848 3.8845 31.2715 7.4822 23.5212 90.2752 21.6222 57.9309 30.9714 20.5495 1.2288 37.5329 1.8830 11.0503 3.4334 46.4658 0.7778 117.2278 62.8743 5.0388 27.2173 68.9970 59.7647 16.9939 23.5872 0.1349 12.9509 139.4135 24.0590 8.3252 8.2369 22.3032 241.8899 20.3157 2.9265 138.9647 142.5010 9.5666 39.8317 15.0560 5.2295 17.8862 14.7272 25.1352 44.2526 65.4762 14.9472 63.0032 22.6628 27.7496 14.8002 8.0830 6.1871 10.8644 190.1215 75.7572 158.4238 196.3708 56.0975 28.7101 40.3855 30.3579 19.6491 24.5026 17.5179 13.2228 24.8929 6.1868 15.2441 12.4297 8.1397 10.2935 126.0421 41.5577 65.2662 110.3417 6.1945</array>
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H19NO6/c1-20-13(19)8-4-2-3-5-9(8)14-6-10(16)12(18)11(17)7-15/h2-5,10-12,14-18H,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,17,16,15,11,12,14,13,9,10,8,19,7,4,2,3,1,6,5/CRV:2.3,3.3,4.3,5.3,8.3,9.3,13.3,19.1/rA:39OOOOOO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s7s9;s4s10;s7;s13;s13;s14;s15;s16s17;s5s6s14;s5;s8;s9;s10;s11;s11;s12;s12;s7;s1;s2;s3;s15;s4;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
