<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000294797</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-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.4790"
                        y3="-0.94847"
                        z3="-1.13884"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.06174"
                        y3="-2.62771"
                        z3="-0.73873"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.74231"
                        y3="-1.79641"
                        z3="-0.30149"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.96223"
                        y3="0.60409"
                        z3="0.86796"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.76462"
                        y3="0.28716"
                        z3="-0.42906"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.70273"
                        y3="-0.49691"
                        z3="0.43891"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.69244"
                        y3="0.47735"
                        z3="1.11883"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.37974"
                        y3="1.64637"
                        z3="-0.5866"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.3224"
                        y3="1.88113"
                        z3="0.6105"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.37131"
                        y3="0.31863"
                        z3="0.11673"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.40624"
                        y3="0.66107"
                        z3="-1.03475"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.37584"
                        y3="-1.48313"
                        z3="-0.51473"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.01588"
                        y3="0.62834"
                        z3="-0.54979"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.74228"
                        y3="-0.57013"
                        z3="-0.59598"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.61301"
                        y3="1.78991"
                        z3="-0.03354"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.0656"
                        y3="-0.59623"
                        z3="-0.14193"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.93758"
                        y3="1.77264"
                        z3="0.40779"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.67081"
                        y3="0.58255"
                        z3="0.34851"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.31376"
                        y3="-2.33793"
                        z3="0.92141"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.99245"
                        y3="0.4036"
                        z3="-0.13977"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.16076"
                        y3="-1.11282"
                        z3="1.2022"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.61892"
                        y3="0.41114"
                        z3="2.21625"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.73939"
                        y3="0.2311"
                        z3="0.85751"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.95616"
                        y3="1.61904"
                        z3="-1.53885"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.61758"
                        y3="2.43939"
                        z3="-0.68527"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.21749"
                        y3="2.45049"
                        z3="0.30986"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.82588"
                        y3="2.47082"
                        z3="1.39943"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.24471"
                        y3="1.0376"
                        z3="0.95358"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.11462"
                        y3="-0.68928"
                        z3="0.51494"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.65311"
                        y3="1.65045"
                        z3="-1.46878"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.55936"
                        y3="-0.0582"
                        z3="-1.86932"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.29672"
                        y3="-1.48667"
                        z3="-0.98231"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.04447"
                        y3="2.71638"
                        z3="0.01669"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.88537"
                        y3="-1.58101"
                        z3="-1.79043"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.41379"
                        y3="2.67079"
                        z3="0.79925"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.91671"
                        y3="-3.17099"
                        z3="0.54502"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.50275"
                        y3="-2.6916"
                        z3="1.56384"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.92964"
                        y3="-1.58993"
                        z3="1.43428"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.9044"
                        y3="0.36443"
                        z3="0.46473"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.00343"
                        y3="1.25776"
                        z3="-0.82184"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.8234"
                        y3="-0.53462"
                        z3="-0.67996"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
               </bondArray>
               <formula concise="C15H21NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.16479999999984</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/C15H21NO4/c1-19-13-6-5-11(10-14(13)20-2)7-9-16-8-3-4-12(16)15(17)18/h5-6,10,12,17H,3-4,7-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,9,7,15,17,11,8,10,14,13,6,18,16,12,5,1,2,4,3/CRV:5.3,6.3,10.3,11.3,13.3,14.3,15.3,18.1/rA:41OO1OONCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s5;s10;s1s2s6;s11;s13;s13;s3s14;s15;s4s16s17;s3;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s1;s17;s19;s19;s19;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-2603.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=000294797.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000294797</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 17 17 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">12 34 12 16 19 18 20 6 8 10 7 12 21 9 22 23 9 24 25 26 27 11 28 29 13 30 31 14 15 16 32 17 33 18 18 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.3756 0.9949 1.2078 1.387 1.4544 1.3921 1.455 1.4994 1.5002 1.4967 1.5463 1.5281 1.1206 1.5382 1.1019 1.1068 1.5417 1.1135 1.1043 1.1026 1.103 1.541 1.1105 1.1137 1.5029 1.1082 1.1123 1.4022 1.4044 1.3993 1.0899 1.3963 1.0882 1.4129 1.3991 1.0893 1.0951 1.0934 1.0963 1.0948 1.0931 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">12 16 18 6 6 8 5 5 5 7 7 12 6 6 6 9 9 22 5 5 5 9 9 24 7 7 7 8 8 26 5 5 5 11 11 28 10 10 10 13 13 30 1 1 2 11 11 14 13 13 16 13 13 17 3 3 14 15 15 18 4 4 16 3 3 3 36 36 37 4 4 4 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 3 4 5 5 5 6 6 6 6 6 6 7 7 7 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">34 19 20 8 10 10 7 12 21 12 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 11 28 29 28 29 29 13 30 31 30 31 31 2 6 6 14 15 15 16 32 32 17 33 33 14 18 18 18 35 35 16 17 17 36 37 38 37 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">112.1845 114.6542 113.3447 106.1424 112.4787 113.6365 108.9972 104.5853 112.2795 113.5227 110.8765 106.4632 106.0052 110.939 111.1886 111.5886 110.6453 106.5521 107.8867 106.2505 112.149 110.5654 112.4595 107.3666 105.3514 111.4739 111.089 111.3024 111.1956 106.5217 108.3724 113.2366 109.0207 110.3552 108.902 106.8696 110.2827 110.5809 109.3138 110.8915 110.9949 104.6421 119.5191 112.6769 127.7895 119.88 120.1948 119.9193 119.6812 121.2437 119.0749 120.6182 119.9351 119.4445 116.1173 123.5629 120.1428 119.6229 121.2042 119.1728 122.6685 117.2058 119.9922 102.1566 108.8466 111.1039 111.3627 111.7475 111.2544 102.2577 109.3656 110.4987 111.3528 111.7206 111.2845</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="102">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">34 34 19 19 16 16 16 20 20 18 18 18 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 5 5 5 12 12 12 21 21 21 5 5 7 7 21 21 6 6 6 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 28 28 28 29 29 29 10 10 30 30 31 31 11 11 15 15 11 11 14 14 13 13 32 32 13 13 33 33 3 3 14 14 15 15 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 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="102">12 12 16 16 19 19 19 18 18 20 20 20 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">2 6 14 18 36 37 38 16 17 39 40 41 7 12 21 7 12 21 9 24 25 9 24 25 11 28 29 11 28 29 9 22 23 9 22 23 9 22 23 1 2 1 2 1 2 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 13 30 31 13 30 31 13 30 31 14 15 14 15 14 15 16 32 16 32 17 33 17 33 3 18 3 18 18 35 18 35 4 17 4 17 4 16 4 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">-4.0495 177.2296 -124.9712 59.8698 -171.4468 70.6964 -52.1454 69.8721 -114.3332 -175.1943 66.6861 -56.1463 -14.9259 106.7922 -138.1791 109.927 -128.3549 -13.3262 23.5801 -95.0107 147.9677 -100.5555 140.8537 23.832 159.2615 -77.9543 40.866 -80.106 42.6781 161.4984 0.6787 -120.6268 120.9828 -115.4456 123.2489 4.8585 124.7649 3.4594 -114.931 -86.069 95.3395 32.6236 -145.968 154.8928 -23.6987 13.3914 134.244 -107.1205 134.2778 -104.8697 13.7659 -107.2654 13.5871 132.2226 -23.0836 -144.0484 97.3583 92.7113 -28.2534 -146.8468 -147.2845 91.7508 -26.8426 -176.8339 60.1509 -54.5395 58.6508 -64.3645 -179.0549 -58.363 178.6217 63.9314 89.0432 -90.0743 -148.1231 32.7594 -32.2559 148.6266 -179.9266 0.2208 -0.8067 179.3408 -179.3938 0.0646 1.4891 -179.0526 -175.9511 -0.6154 3.9046 179.2403 -0.7236 179.2892 179.8155 -0.1718 -7.9655 176.3531 177.0614 1.38 -176.6191 -0.7063 3.3684 179.2812</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">229</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13203 NPrTT= 66913 LenC2= 10978 LenP2D= 34619.</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= 242 RedAO= T EigKep= 4.98D-04 NBF= 242</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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 29 out of a maximum of 229</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="117">0.00104 0.00237 0.00275 0.00289 0.00382 0.00408 0.00768 0.00963 0.01119 0.01554 0.01799 0.01900 0.02007 0.02015 0.02063 0.02082 0.02107 0.02118 0.02144 0.02349 0.02551 0.02863 0.03632 0.04174 0.04272 0.04427 0.04784 0.04877 0.05020 0.05113 0.05336 0.05490 0.05588 0.05945 0.06124 0.06718 0.06834 0.07577 0.08200 0.08895 0.09116 0.09300 0.10040 0.10049 0.10444 0.10622 0.10678 0.12371 0.12861 0.13130 0.15889 0.15973 0.15994 0.16000 0.16005 0.16021 0.16040 0.16115 0.16150 0.17061 0.18510 0.19059 0.20522 0.21758 0.22416 0.23381 0.24081 0.24360 0.24686 0.24957 0.25146 0.25301 0.25585 0.26430 0.26794 0.27374 0.27928 0.28958 0.29331 0.30442 0.31318 0.31758 0.32102 0.32277 0.32292 0.32477 0.32533 0.32921 0.33071 0.33202 0.33374 0.33430 0.33545 0.33995 0.34002 0.34234 0.34274 0.34311 0.34398 0.34455 0.34825 0.34892 0.35019 0.37873 0.38503 0.39010 0.41748 0.43018 0.45160 0.45210 0.45813 0.46780 0.48034 0.48902 0.49356 0.59356 0.94505</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.14785620D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00084384 0.00000043</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000047 0.00000038</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="219">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="219">2.64455 1.88208 2.36914 2.67725 2.79977 2.67758 2.80019 2.81726 2.82048 2.78205 2.92123 2.88843 2.10612 2.92744 2.08403 2.08350 2.93038 2.09370 2.09760 2.08513 2.09039 2.93660 2.11455 2.08896 2.87461 2.09137 2.09013 2.68011 2.67989 2.66327 2.07165 2.66966 2.07216 2.69397 2.66509 2.06916 2.08011 2.09110 2.08838 2.08025 2.09140 2.08802 1.89714 1.99691 1.99772 1.91822 2.04094 2.05748 1.82400 1.87957 1.95084 2.02794 1.93136 1.85162 1.79052 1.95363 1.91572 1.97639 1.93317 1.89300 1.83619 1.93721 1.92405 1.93792 1.95110 1.87827 1.79811 1.96408 1.92368 1.96786 1.92434 1.88532 1.95975 1.94928 1.88909 1.89817 1.89584 1.86882 1.95588 1.90339 1.87529 1.91969 1.93829 1.86858 2.12307 1.98499 2.17419 2.10040 2.11732 2.06473 2.11600 2.11101 2.05616 2.11022 2.08600 2.08681 2.06353 2.12676 2.09202 2.10151 2.12048 2.06110 2.13331 2.06827 2.08095 1.84034 1.91997 1.93714 1.91754 1.93073 1.91694 1.84024 1.92044 1.93733 1.91822 1.93083 1.91567 -0.05496 3.04221 -2.04987 1.13690 -3.10071 1.11582 -1.00935 1.12259 -2.05800 -3.10230 1.11323 -1.01078 0.29734 2.46385 -1.79219 2.70413 -1.41255 0.61460 0.12259 -1.97492 2.22881 -2.27638 1.90929 -0.17016 2.61441 -1.53116 0.52184 -1.32124 0.81638 2.86938 -0.59410 -2.71852 1.46168 -2.66225 1.49651 -0.60647 1.50848 -0.61594 -2.71892 -1.54630 1.54936 0.49119 -2.69633 2.64566 -0.54186 0.66373 2.78807 -1.38945 2.77256 -1.38629 0.71938 -1.37965 0.74469 2.85036 -0.49028 -2.61206 1.56244 1.60676 -0.51501 -2.62370 -2.57862 1.58279 -0.52590 -3.12867 1.02479 -0.99486 0.98822 -1.14149 3.12204 -1.04004 3.11343 1.09378 1.32166 -1.77813 -2.84115 0.34224 -0.77584 2.40755 -3.10980 0.02483 -0.00876 3.12587 3.12820 -0.03226 0.02757 -3.13289 -3.12517 -0.02782 0.02317 3.12052 -0.00957 3.11766 -3.13229 -0.00506 -0.03947 3.14139 -3.13517 0.04569 -3.13108 -0.02729 0.02439 3.12818</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000057 0.000012 0.004373 0.000844</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">-9.503535e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 17 17 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">12 34 12 16 19 18 20 6 8 10 7 12 21 9 22 23 9 24 25 26 27 11 28 29 13 30 31 14 15 16 32 17 33 18 18 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.3994 0.996 1.2537 1.4167 1.4816 1.4169 1.4818 1.4908 1.4925 1.4722 1.5458 1.5285 1.1145 1.5491 1.1028 1.1025 1.5507 1.1079 1.11 1.1034 1.1062 1.554 1.119 1.1054 1.5212 1.1067 1.106 1.4183 1.4181 1.4093 1.0963 1.4127 1.0965 1.4256 1.4103 1.095 1.1007 1.1066 1.1051 1.1008 1.1067 1.1049</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">12 16 18 6 6 8 5 5 5 7 7 12 6 6 6 9 9 22 5 5 5 9 9 24 7 7 7 8 8 26 5 5 5 11 11 28 10 10 10 13 13 30 1 1 2 11 11 14 13 13 16 13 13 17 3 3 14 15 15 18 4 4 16 3 3 3 36 36 37 4 4 4 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 3 4 5 5 5 6 6 6 6 6 6 7 7 7 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">34 19 20 8 10 10 7 12 21 12 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 11 28 29 28 29 29 13 30 31 30 31 31 2 6 6 14 15 15 16 32 32 17 33 33 14 18 18 18 35 35 16 17 17 36 37 38 37 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">108.698 114.4146 114.4611 109.9058 116.9373 117.8852 104.5077 107.6912 111.7747 116.1926 110.6585 106.0903 102.5893 111.9347 109.7629 113.2388 110.7623 108.4607 105.2059 110.9938 110.2398 111.0346 111.7898 107.6172 103.024 112.5334 110.219 112.75 110.2565 108.0207 112.2851 111.6856 108.2367 108.7572 108.6237 107.0755 112.0639 109.056 107.4462 109.9904 111.0559 107.0617 121.6431 113.7313 124.572 120.3443 121.3137 118.3001 121.2377 120.952 117.8091 120.9066 119.5191 119.5655 118.2318 121.8542 119.8636 120.4077 121.4948 118.0925 122.2299 118.5033 119.2296 105.4436 110.0062 110.9899 109.8667 110.6226 109.8325 105.4379 110.0331 111.0011 109.9059 110.6282 109.7597</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="101">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">34 34 19 19 16 16 16 20 20 18 18 18 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 5 5 5 12 12 12 21 21 21 5 5 7 7 21 21 6 6 6 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 28 28 28 29 29 29 10 10 30 30 31 31 11 11 15 15 11 11 14 14 13 13 32 32 13 13 33 33 3 3 14 14 15 15 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">12 12 16 16 19 19 19 18 18 20 20 20 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">2 6 14 18 36 37 38 16 17 39 40 41 7 12 21 7 12 21 9 24 25 9 24 25 11 28 29 11 28 29 9 22 23 9 22 23 9 22 23 1 2 1 2 1 2 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 13 30 31 13 30 31 13 30 31 14 15 14 15 14 15 16 32 16 32 17 33 17 33 3 18 3 18 18 35 18 35 4 17 4 17 4 16 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">-3.1489 174.3059 -117.4487 65.1395 -177.6573 63.9318 -57.8314 64.3198 -117.9146 -177.7488 63.7835 -57.9135 17.0363 141.168 -102.6849 154.9351 -80.9332 35.2139 7.0241 -113.1548 127.7016 -130.427 109.3941 -9.7495 149.7944 -87.7291 29.8991 -75.7013 46.7752 164.4034 -34.0397 -155.7598 83.7482 -152.5359 85.7439 -34.7481 86.4293 -35.2909 -155.7829 -88.5964 88.772 28.1433 -154.4883 151.585 -31.0465 38.029 159.7444 -79.6096 158.856 -79.4287 41.2174 -79.048 42.6673 163.3134 -28.0912 -149.6599 89.521 92.0607 -29.508 -150.3271 -147.7441 90.6872 -30.132 -179.2599 58.7163 -57.0012 56.6211 -65.4027 178.8798 -59.5899 178.3863 62.6688 75.7258 -101.8796 -162.7857 19.6089 -44.4524 137.9423 -178.1785 1.4229 -0.502 179.0994 179.2324 -1.8483 1.5795 -179.5012 -179.0592 -1.5941 1.3273 178.7924 -0.5482 178.629 -179.467 -0.2898 -2.2615 179.9886 -179.6321 2.618 -179.3978 -1.5637 1.3975</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.478999"
                                 y3="-0.948474"
                                 z3="-1.138837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.061739"
                                 y3="-2.627707"
                                 z3="-0.738727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.742311"
                                 y3="-1.796413"
                                 z3="-0.30149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.962226"
                                 y3="0.604089"
                                 z3="0.867961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.764619"
                                 y3="0.287157"
                                 z3="-0.429056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.702733"
                                 y3="-0.496911"
                                 z3="0.43891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.692436"
                                 y3="0.477348"
                                 z3="1.118834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.379743"
                                 y3="1.646365"
                                 z3="-0.586596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.322398"
                                 y3="1.881131"
                                 z3="0.610498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.371309"
                                 y3="0.318634"
                                 z3="0.11673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.406242"
                                 y3="0.661068"
                                 z3="-1.034754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.375839"
                                 y3="-1.483129"
                                 z3="-0.514732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.015884"
                                 y3="0.628343"
                                 z3="-0.549789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.742276"
                                 y3="-0.570128"
                                 z3="-0.595975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.613007"
                                 y3="1.789907"
                                 z3="-0.033544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.0656"
                                 y3="-0.596229"
                                 z3="-0.141928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.937583"
                                 y3="1.772642"
                                 z3="0.407794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.670814"
                                 y3="0.582551"
                                 z3="0.34851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.313757"
                                 y3="-2.337925"
                                 z3="0.921405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.99245"
                                 y3="0.403603"
                                 z3="-0.139767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.160764"
                                 y3="-1.112825"
                                 z3="1.202204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.618921"
                                 y3="0.411135"
                                 z3="2.216249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.739394"
                                 y3="0.231097"
                                 z3="0.857514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.956155"
                                 y3="1.619044"
                                 z3="-1.538851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.617581"
                                 y3="2.439392"
                                 z3="-0.685272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.217494"
                                 y3="2.450492"
                                 z3="0.309861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.825883"
                                 y3="2.470819"
                                 z3="1.399431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.244709"
                                 y3="1.037602"
                                 z3="0.953582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.114617"
                                 y3="-0.689279"
                                 z3="0.514944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.653112"
                                 y3="1.650451"
                                 z3="-1.468778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.559364"
                                 y3="-0.058202"
                                 z3="-1.869317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.296724"
                                 y3="-1.486666"
                                 z3="-0.982307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.044471"
                                 y3="2.716378"
                                 z3="0.016688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.885367"
                                 y3="-1.581005"
                                 z3="-1.790427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.413788"
                                 y3="2.670789"
                                 z3="0.799254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.916708"
                                 y3="-3.170986"
                                 z3="0.545024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.50275"
                                 y3="-2.691599"
                                 z3="1.563843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.929637"
                                 y3="-1.589933"
                                 z3="1.434282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.904402"
                                 y3="0.364429"
                                 z3="0.464729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.003432"
                                 y3="1.257764"
                                 z3="-0.821839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.823399"
                                 y3="-0.534617"
                                 z3="-0.679962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                        </bondArray>
                        <formula concise="C15H21NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.16479999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H21NO4/c1-19-13-6-5-11(10-14(13)20-2)7-9-16-8-3-4-12(16)15(17)18/h5-6,10,12,17H,3-4,7-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,9,7,15,17,11,8,10,14,13,6,18,16,12,5,1,2,4,3/CRV:5.3,6.3,10.3,11.3,13.3,14.3,15.3,18.1/rA:41OO1OONCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s5;s10;s1s2s6;s11;s13;s13;s3s14;s15;s4s16s17;s3;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s1;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 2.233503 0.000000 9.297995 7.860370 0.000000 10.745086 9.718945 2.935680 0.000000 3.065686 3.205440 6.833570 7.841354 0.000000 2.418329 2.460895 7.593785 8.745159 1.499395 0.000000 2.783654 3.672830 8.850552 9.658752 2.479640 1.546282 0.000000 3.383051 4.330814 7.915659 8.531736 1.500214 2.397836 2.449134 0.000000 3.522011 4.713594 8.910420 9.375573 2.459289 2.463435 1.538161 1.541670 0.000000 4.478295 4.080582 5.549544 6.384317 1.496725 2.490874 3.472648 2.508255 3.375519 0.000000 5.322999 4.926087 4.877231 5.695965 2.463457 3.792025 4.800328 3.164390 4.419467 1.540951 0.000000 1.375618 1.207846 8.126991 9.667873 2.395263 1.528113 2.571428 3.284982 3.547851 3.559817 4.541553 0.000000 6.709459 6.034883 3.657116 4.193354 3.797787 4.950663 5.949119 4.512124 5.604730 2.497771 1.502899 5.790528 0.000000 7.251528 6.159594 2.364453 3.726925 4.590741 5.542966 6.741164 5.581040 6.651655 3.315457 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7743153 0.1227184 0.1116440</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-10.02450 -9.95281 -9.95039 -9.94160 -9.93594 -9.93278 -9.92215 -9.91833 -9.90549 -9.89954 -9.89634 -9.89610 -9.89598 -9.89517 -9.89119 -1.02766 -0.97668 -0.95653 -0.93864 -0.85255 -0.78158 -0.72717 -0.69766 -0.68542 -0.68257 -0.65406 -0.62908 -0.61235 -0.59104 -0.56106 -0.55078 -0.53353 -0.52131 -0.50982 -0.47123 -0.45520 -0.44932 -0.44479 -0.43962 -0.41775 -0.41325 -0.40925 -0.40510 -0.40056 -0.39710 -0.38703 -0.38338 -0.38054 -0.37160 -0.36641 -0.35611 -0.35048 -0.33873 -0.33076 -0.32317 -0.31600 -0.31174 -0.30944 -0.30351 -0.29893 -0.29005 -0.28188 -0.28030 -0.26977 -0.24987 -0.22544 -0.22328 -0.20491 -0.19358 -0.17153</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="167">-0.03526 -0.03067 -0.02541 0.03790 0.04404 0.06773 0.07432 0.08447 0.08695 0.09011 0.09691 0.10594 0.11038 0.11423 0.12055 0.12686 0.13053 0.13444 0.13882 0.15041 0.15514 0.16030 0.16472 0.16707 0.17269 0.17408 0.18059 0.18342 0.18643 0.18938 0.19420 0.20257 0.20913 0.21380 0.22307 0.22796 0.23073 0.24194 0.24312 0.25069 0.25991 0.26126 0.26535 0.26977 0.27626 0.28173 0.28233 0.29883 0.30529 0.30769 0.31793 0.32032 0.32475 0.32779 0.33740 0.34301 0.35925 0.36211 0.37051 0.37342 0.37615 0.38600 0.39481 0.39871 0.40756 0.41051 0.41427 0.42024 0.43692 0.44334 0.44925 0.45571 0.46043 0.46870 0.47693 0.48708 0.49565 0.50119 0.51802 0.52344 0.53652 0.55093 0.56241 0.58305 0.60303 0.61116 0.62113 0.63384 0.64971 0.66434 0.67724 0.69201 0.70725 0.74313 0.75363 0.76499 0.78210 0.78294 0.80919 0.82399 0.83583 0.83967 0.85744 0.86069 0.88228 0.89834 0.90031 0.91582 0.92352 0.93460 0.94612 0.95985 0.96891 0.97317 0.98650 0.99864 1.00135 1.01429 1.03851 1.04488 1.06475 1.08884 1.09422 1.10234 1.11570 1.12102 1.13205 1.13866 1.14640 1.15570 1.16741 1.18460 1.19129 1.21459 1.22033 1.25387 1.29786 1.32018 1.34369 1.40452 1.47163 1.47520 1.56620 1.62101 1.70062 1.73362 1.77432 22.31679 22.40792 22.51287 22.52630 22.53478 22.54826 22.58036 22.59947 22.61609 22.63999 22.66508 22.69118 22.69315 22.72797 22.80787 31.54290 41.46161 41.54712 41.55966 41.57970</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="242">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="242">-18.79953 -18.77732 -18.77651 -18.75494 -13.99612 -10.02450 -9.95281 -9.95039 -9.94160 -9.93594 -9.93278 -9.92215 -9.91833 -9.90549 -9.89954 -9.89634 -9.89610 -9.89598 -9.89517 -9.89119 -1.02766 -0.97668 -0.95653 -0.93864 -0.85255 -0.78158 -0.72717 -0.69766 -0.68542 -0.68257 -0.65406 -0.62908 -0.61235 -0.59104 -0.56106 -0.55078 -0.53353 -0.52131 -0.50982 -0.47123 -0.45520 -0.44932 -0.44479 -0.43962 -0.41775 -0.41325 -0.40925 -0.40510 -0.40056 -0.39710 -0.38703 -0.38338 -0.38054 -0.37160 -0.36641 -0.35611 -0.35048 -0.33873 -0.33076 -0.32317 -0.31600 -0.31174 -0.30944 -0.30351 -0.29893 -0.29005 -0.28188 -0.28030 -0.26977 -0.24987 -0.22544 -0.22328 -0.20491 -0.19358 -0.17153 -0.03526 -0.03067 -0.02541 0.03790 0.04404 0.06773 0.07432 0.08447 0.08695 0.09011 0.09691 0.10594 0.11038 0.11423 0.12055 0.12686 0.13053 0.13444 0.13882 0.15041 0.15514 0.16030 0.16472 0.16707 0.17269 0.17408 0.18059 0.18342 0.18643 0.18938 0.19420 0.20257 0.20913 0.21380 0.22307 0.22796 0.23073 0.24194 0.24312 0.25069 0.25991 0.26126 0.26535 0.26977 0.27626 0.28173 0.28233 0.29883 0.30529 0.30769 0.31793 0.32032 0.32475 0.32779 0.33740 0.34301 0.35925 0.36211 0.37051 0.37342 0.37615 0.38600 0.39481 0.39871 0.40756 0.41051 0.41427 0.42024 0.43692 0.44334 0.44925 0.45571 0.46043 0.46870 0.47693 0.48708 0.49565 0.50119 0.51802 0.52344 0.53652 0.55093 0.56241 0.58305 0.60303 0.61116 0.62113 0.63384 0.64971 0.66434 0.67724 0.69201 0.70725 0.74313 0.75363 0.76499 0.78210 0.78294 0.80919 0.82399 0.83583 0.83967 0.85744 0.86069 0.88228 0.89834 0.90031 0.91582 0.92352 0.93460 0.94612 0.95985 0.96891 0.97317 0.98650 0.99864 1.00135 1.01429 1.03851 1.04488 1.06475 1.08884 1.09422 1.10234 1.11570 1.12102 1.13205 1.13866 1.14640 1.15570 1.16741 1.18460 1.19129 1.21459 1.22033 1.25387 1.29786 1.32018 1.34369 1.40452 1.47163 1.47520 1.56620 1.62101 1.70062 1.73362 1.77432 22.31679 22.40792 22.51287 22.52630 22.53478 22.54826 22.58036 22.59947 22.61609 22.63999 22.66508 22.69118 22.69315 22.72797 22.80787 31.54290 41.46161 41.54712 41.55966 41.57970</array>
                     <matrix cols="242"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="242">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="242">1.13229 0.85947 0.94888 0.87151 1.11094 1.21682 1.14297 0.33766 0.43247 0.37167 1.13245 0.85923 0.97365 0.82788 1.19235 1.07350 1.14754 0.40525 0.20771 0.39066 1.13228 0.85944 0.93905 0.90595 1.25144 1.09602 1.10248 0.38613 0.28631 0.33141 1.13228 0.85944 0.93811 0.91072 0.96319 1.36272 1.12287 0.15474 0.47698 0.37344 1.15952 0.83072 0.83918 0.78126 0.89490 0.93858 1.14394 0.05990 0.12888 0.34418 1.17437 0.81398 0.73617 0.60431 0.86355 0.87791 0.85806 0.09355 0.06627 0.07657 1.17427 0.81422 0.72519 0.63142 0.91334 0.84187 0.91838 0.17309 0.07024 0.21217 1.17436 0.81416 0.73602 0.62650 0.89960 0.80737 0.91800 0.15555 0.11715 0.15052 1.17429 0.81424 0.72767 0.60627 0.90115 0.88268 0.88308 0.19551 0.13338 0.15122 1.17440 0.81413 0.73735 0.63466 0.78315 0.94403 0.88528 0.02734 0.23088 0.13500 1.17424 0.81409 0.72175 0.70360 0.86767 0.93322 0.88518 0.07786 0.25912 0.14979 1.17464 0.81382 0.81556 0.19193 0.76841 0.87516 0.80455 0.10779 0.12194 0.14906 1.17436 0.81394 0.75528 0.37955 0.89971 0.91223 0.78830 -0.13188 -0.28781 0.13023 1.17432 0.81394 0.74758 0.56682 0.89845 0.93486 0.81012 0.16089 0.20009 0.24902 1.17434 0.81403 0.74882 0.54252 0.91030 0.92391 0.80237 0.13314 0.15096 0.22916 1.17437 0.81388 0.76798 0.30996 0.90117 0.80454 0.85874 -0.01635 -0.00040 0.17182 1.17435 0.81400 0.75121 0.53899 0.91751 0.91836 0.79786 0.04915 0.14792 0.23634 1.17435 0.81392 0.76434 0.32764 0.78540 0.94012 0.84340 -0.00974 0.01652 0.17698 1.17433 0.81427 0.74849 0.69094 0.93116 0.93389 0.78568 0.18749 0.17023 0.10539 1.17434 0.81427 0.74894 0.68757 0.81640 0.97670 0.85518 0.12425 0.19852 0.14218 0.50840 0.24273 0.51649 0.25163 0.51008 0.23377 0.51334 0.25114 0.51629 0.26493 0.51454 0.25208 0.51699 0.25960 0.51569 0.27681 0.51354 0.24937 0.51391 0.27516 0.50834 0.25969 0.51363 0.21537 0.52019 0.24166 0.47121 0.15104 0.51451 0.23483 0.51698 0.25560 0.51833 0.25793 0.51256 0.22800 0.51710 0.25430 0.51830 0.25648 0.51491 0.23427</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2499 2.2169 1.0085</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4483</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.8788 -120.1055 -118.9735</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.2540 -0.2252 -3.9570</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.7738 -7.4529 -6.3209 -8.2540 -0.2252 -3.9570</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">47.3812 23.9129 11.0594 38.4390 -17.6802 -23.3707 -23.7002 -13.9379 17.1513 -21.6438</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8778.9557 -1510.9865 -485.7389 67.9764 -49.3760 -108.3556 -72.5830 -170.2174 -37.1078 -1896.8292 -1696.9687 -321.8903 -22.3165 -30.2360 31.1749</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.554323"
                                 y3="-1.713472"
                                 z3="-1.365161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.839702"
                                 y3="-2.584137"
                                 z3="-0.071692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.548329"
                                 y3="-1.853146"
                                 z3="-0.255733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.11367"
                                 y3="0.494201"
                                 z3="0.532116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.828715"
                                 y3="0.620772"
                                 z3="-0.092897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.75275"
                                 y3="-0.37228"
                                 z3="0.525627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.128576"
                                 y3="0.33246"
                                 z3="0.535095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.450019"
                                 y3="1.977605"
                                 z3="-0.067507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.746612"
                                 y3="1.815667"
                                 z3="0.767516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.402084"
                                 y3="0.510147"
                                 z3="0.253293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.477173"
                                 y3="0.997298"
                                 z3="-0.896527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.661112"
                                 y3="-1.662301"
                                 z3="-0.289068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.995731"
                                 y3="0.863982"
                                 z3="-0.540482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.625027"
                                 y3="-0.406883"
                                 z3="-0.558473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.760763"
                                 y3="1.987371"
                                 z3="-0.135708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.978438"
                                 y3="-0.557485"
                                 z3="-0.195366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.124107"
                                 y3="1.850931"
                                 z3="0.208486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.747937"
                                 y3="0.586803"
                                 z3="0.166268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.011811"
                                 y3="-2.379705"
                                 z3="1.049252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.008952"
                                 y3="0.026481"
                                 z3="-0.552057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.440172"
                                 y3="-0.638448"
                                 z3="1.561768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.793777"
                                 y3="-0.073028"
                                 z3="1.315676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.619915"
                                 y3="0.204131"
                                 z3="-0.443532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.678786"
                                 y3="2.328681"
                                 z3="-1.09315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.75355"
                                 y3="2.710356"
                                 z3="0.390872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.544332"
                                 y3="2.511528"
                                 z3="0.456202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.536733"
                                 y3="1.99301"
                                 z3="1.839033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.155976"
                                 y3="1.085124"
                                 z3="1.181155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.177808"
                                 y3="-0.552237"
                                 z3="0.4607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.715991"
                                 y3="2.052423"
                                 z3="-1.129938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.724138"
                                 y3="0.40215"
                                 z3="-1.795499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.070534"
                                 y3="-1.30655"
                                 z3="-0.84993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.291901"
                                 y3="2.978188"
                                 z3="-0.106516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.368864"
                                 y3="-2.536015"
                                 z3="-1.895207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.729503"
                                 y3="2.71515"
                                 z3="0.500958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.460368"
                                 y3="-3.360064"
                                 z3="0.827149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.151483"
                                 y3="-2.506158"
                                 z3="1.733593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.758143"
                                 y3="-1.704667"
                                 z3="1.505985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.01142"
                                 y3="-0.029333"
                                 z3="-0.100669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.010386"
                                 y3="0.756413"
                                 z3="-1.383936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.694406"
                                 y3="-0.96476"
                                 z3="-0.925395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                        </bondArray>
                        <formula concise="C15H21NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.16479999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H21NO4/c1-19-13-6-5-11(10-14(13)20-2)7-9-16-8-3-4-12(16)15(17)18/h5-6,10,12,17H,3-4,7-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,9,7,15,17,11,8,10,14,13,6,18,16,12,5,1,2,4,3/CRV:5.3,6.3,10.3,11.3,13.3,14.3,15.3,18.1/rA:41OO1OONCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s5;s10;s1s2s6;s11;s13;s13;s3s14;s15;s4s16s17;s3;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s1;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 2.317551 0.000000 8.179444 6.432353 0.000000 10.096711 8.549671 2.929341 0.000000 3.169396 3.204997 6.842037 7.967944 0.000000 2.452834 2.466325 7.490611 8.908661 1.490827 0.000000 2.850715 3.756817 8.982816 10.243524 2.401429 1.545848 0.000000 4.065396 4.602390 7.980411 8.711877 1.492535 2.442420 2.426353 0.000000 4.127966 4.868146 9.127610 9.951223 2.417936 2.415239 1.549135 1.550690 0.000000 4.183358 3.427382 5.509161 6.521737 1.472195 2.525564 3.741354 2.539760 3.626937 0.000000 4.918439 4.369047 4.973964 5.792379 2.513432 3.824614 4.911934 3.238223 4.654768 1.553983 0.000000 1.399435 1.253694 7.212044 9.073128 2.437989 1.528490 2.609937 3.652748 3.793540 3.180706 4.192844 0.000000 6.174663 5.178787 3.738934 4.271373 3.858221 5.021255 6.240715 4.607445 5.965824 2.550450 1.521180 5.303913 0.000000 6.367282 4.991112 2.425370 3.764567 4.594415 5.486070 6.881401 5.628759 6.877191 3.265473 2.550540 5.439845 1.418251 0.000000 7.422136 6.485912 4.237849 3.730621 4.788813 6.033585 7.117001 5.211237 6.572003 3.512423 2.562703 6.537610 1.418139 2.435078 0.000000 7.710202 6.162253 1.416742 2.488873 5.926366 6.772225 8.188361 6.911446 8.138513 4.531017 3.853600 6.731495 2.463900 1.409344 2.821805 0.000000 8.610437 7.437428 3.757080 2.429776 6.086067 7.234253 8.397572 6.581136 7.890626 4.720818 3.862507 7.656994 2.462724 2.816592 1.412725 2.446382 0.000000 8.750089 7.314949 2.484206 1.416914 6.581844 7.570290 8.887813 7.334818 8.604009 5.151327 4.376025 7.756275 2.854989 2.453448 2.449824 1.425589 1.410307 0.000000 8.924792 6.945613 1.481576 3.121035 7.556464 8.036937 9.548135 8.712761 9.715477 6.188300 5.944845 7.821733 4.705900 3.489061 5.053978 2.436682 4.403769 3.106358 0.000000 10.736449 9.238222 3.110541 1.481797 8.869518 9.829102 11.194644 9.670253 10.982923 7.470340 6.567417 9.819943 5.082709 4.405297 4.697397 3.106808 3.497052 2.437650 3.513188 0.000000 3.311181 2.610452 7.322428 8.689724 2.167356 1.114512 2.201687 3.081942 2.891418 2.680518 4.183090 2.126661 5.133613 5.495934 6.068449 6.655271 7.149695 7.424121 7.669857 9.705479 0.000000 3.378489 4.117890 9.639144 10.950257 3.355150 2.208963 1.102823 3.407564 2.228049 4.555844 5.857108 3.106325 7.100755 7.659148 7.963845 8.914578 9.190002 9.633318 10.076770 11.950010 2.433047 0.000000 2.379514 3.955033 9.398104 10.781739 2.843824 2.181244 1.102539 2.827553 2.196894 4.285943 5.223228 2.710044 6.649179 7.271571 7.599284 8.635585 8.921603 9.395475 10.083390 11.630730 3.079358 1.789373 0.000000 4.144823 5.087555 8.391671 9.127655 2.154085 3.149778 2.956006 1.107941 2.205791 3.209882 3.472976 4.071216 4.929695 5.991629 5.533704 7.311265 6.942755 7.731525 9.268444 9.972220 3.988656 4.005476 2.950204 0.000000 5.088879 5.315359 7.807518 8.174622 2.146170 3.243333 3.363917 1.110002 2.216895 2.585790 3.126317 4.517314 4.281779 5.458056 4.602067 6.624059 5.942957 6.843191 8.491896 9.212695 3.613438 4.224389 3.897877 1.789989 0.000000 4.706177 5.793055 10.111069 10.847506 3.354258 3.395722 2.219778 2.223846 1.103402 4.604879 5.458833 4.639267 6.817639 7.806817 7.347755 9.081905 8.697102 9.493940 10.751546 11.860456 3.946151 2.735113 2.477764 2.431910 2.798618 0.000000 4.899508 5.242238 9.195063 9.853159 2.921082 2.816782 2.192706 2.194557 1.106187 3.813066 4.995473 4.319355 6.127394 7.033833 6.599855 8.192777 7.833731 8.568040 9.634417 10.990724 2.864244 2.474384 3.095719 3.073507 2.406552 1.787831 0.000000 5.085727 4.227059 5.729622 6.330790 2.153343 3.049095 4.094563 2.760129 3.687473 1.118971 2.187521 3.998200 2.764558 3.603661 3.324988 4.656861 4.455520 5.032562 6.223219 7.447210 2.886714 4.782113 4.831409 3.617107 2.412088 4.670958 3.561822 0.000000 4.010372 2.678423 4.953990 6.378310 2.099503 2.582039 4.049295 3.441228 4.293887 1.105431 2.175779 2.821558 2.780704 2.985922 3.929442 4.207711 4.934096 5.064294 5.533369 7.280804 2.517553 4.718876 4.595873 4.119348 3.623859 5.334155 4.434012 1.788989 0.000000 5.382386 5.208427 5.848259 6.259028 2.754756 4.223977 5.020111 2.934155 4.461198 2.182354 1.106708 4.814558 2.165604 3.443127 2.669651 4.618859 4.071650 4.873895 6.837013 7.047216 4.680516 6.023493 5.285433 2.975873 2.626288 5.102890 4.839048 2.543699 3.086691 0.000000 4.396745 4.045371 5.070623 6.285401 2.715859 3.893567 4.983533 3.591441 4.974673 2.160747 1.106050 3.893213 2.178602 2.775490 3.382686 4.146130 4.574267 4.886930 6.185510 6.857242 4.441951 5.967114 5.082880 3.596493 3.771811 5.723103 5.502413 3.084381 2.491407 1.779449 0.000000 5.663043 4.186624 2.606014 4.636778 4.414952 5.101871 6.560001 5.642097 6.797319 3.260572 2.775840 4.778032 2.193755 1.096271 3.440413 2.151663 3.912428 3.433065 3.661921 5.123834 5.158402 7.302752 6.870911 5.985825 5.683199 7.748558 7.039819 3.847435 2.709572 3.814810 2.652283 0.000000 7.600933 6.928983 5.334372 4.602604 4.747322 6.088821 6.973813 4.846492 6.211201 3.671273 2.770859 6.789683 2.178511 3.431318 1.096541 3.918327 2.174147 3.438785 6.118882 5.582262 6.185122 7.844704 7.455345 5.109112 4.084704 6.875209 6.223239 3.351699 4.345699 2.436404 3.681446 4.354382 0.000000 0.995952 2.380307 8.113947 10.246588 3.947870 3.304812 3.835581 4.955556 5.115654 4.764130 5.350413 1.960605 6.494161 6.499753 7.818515 7.796595 8.933948 8.937792 8.884255 10.773555 4.051408 4.290274 3.343783 4.978430 5.946411 5.691092 5.872376 5.735791 4.434920 5.914632 4.682604 5.673732 8.102475 0.000000 9.576892 8.459599 4.634084 2.617156 6.910087 8.094254 9.173000 7.239658 8.527874 5.590757 4.753956 8.625973 3.461926 3.911305 2.193386 3.429155 1.094951 2.154581 5.132043 3.678814 7.985999 9.956433 9.726710 7.587706 6.483989 9.276178 8.404914 5.194955 5.895688 4.781365 5.518931 5.006904 2.525889 9.944842 0.000000 9.422428 7.396013 2.067668 3.920358 8.356092 8.744889 10.279489 9.584641 10.562207 7.048134 6.807127 8.371785 5.631758 4.322081 6.067126 3.331081 5.415054 4.064737 1.100744 3.971021 8.388409 10.779182 10.767090 10.114109 9.438271 11.606344 10.517944 7.171356 6.309296 7.740795 6.921824 4.303544 7.147332 9.276078 6.127707 0.000000 8.343265 6.257749 2.131040 3.780990 6.991174 7.326735 8.834791 8.180948 9.054909 5.659007 5.688487 7.156444 4.601796 3.462743 5.061639 2.747390 4.616376 3.518334 1.106561 4.450122 6.853304 9.279680 9.435198 8.832820 7.992768 10.120578 8.908552 5.635308 4.917400 6.628562 5.994429 3.527605 6.076356 8.350131 5.395883 1.806648 0.000000 9.745028 7.809595 2.142276 2.431017 8.094720 8.670159 10.140993 9.132849 10.162601 6.665061 6.362485 8.608592 4.994170 3.970220 5.030963 2.716242 4.122603 2.840104 1.105121 2.965962 8.267546 10.679021 10.730714 9.705935 8.784159 11.181205 10.008919 6.547156 6.136467 7.143526 6.737498 4.394007 6.045174 9.775556 4.647899 1.813788 1.809848 0.000000 11.755921 10.177056 3.917057 2.067839 9.861590 10.787828 12.162015 10.652258 11.933528 8.438210 7.600421 10.798380 6.097538 5.418982 5.624742 4.068520 4.329223 3.331847 3.980480 1.100822 10.600496 12.883362 12.638145 10.992077 10.153923 12.822363 11.883272 8.342149 8.225085 8.068829 7.930794 6.122647 6.462052 11.790449 4.320315 4.296799 4.939464 3.235018 0.000000 10.849597 9.550147 3.760899 2.131691 8.933917 10.011953 11.311007 9.629307 11.021060 7.595122 6.510301 10.029296 5.086231 4.611509 4.597023 3.511657 3.473382 2.747831 4.444090 1.106719 9.996792 12.137303 11.681322 9.820215 9.152836 11.831231 11.097676 7.618693 7.535607 6.854802 6.756382 5.379881 5.369561 10.900931 3.548508 4.923092 5.341974 3.997082 1.807274 0.000000 10.285447 8.728241 2.417297 2.142466 8.709222 9.576287 10.997853 9.644376 10.936708 7.343353 6.476025 9.403042 5.056679 4.123798 4.981188 2.841707 3.977466 2.718054 2.955068 1.104934 9.472750 11.738652 11.384743 9.936379 9.306289 11.844941 11.003030 7.454349 7.022732 7.087907 6.619912 4.637102 5.966528 10.231265 4.408749 3.214303 3.989058 2.708442 1.813759 1.809016 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7008268 0.1312102 0.1162279</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= 232 232 232 232 232 MxSgAt= 41 MxSgA2= 41.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13203 NPrTT= 66913 LenC2= 11062 LenP2D= 34704.</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= 242 RedAO= T EigKep= 5.26D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 232 232 232 232 232 MxSgAt= 41 MxSgA2= 41.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-938.214943556983</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.254292495043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039348938060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.488171890462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.233879395419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.410602187826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.077569702636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.575222742828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.164620555001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.581915615739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006692872911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.582481837306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000566221568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.582646267567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164430261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.582651823259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005555692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.582662598354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010775095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.582666350803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003752449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.582665893030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000457772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.582666570241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000677211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.582666577488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.582666577812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.582666577865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.582666577895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-938.582666578</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">9.349255548038e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.261160180124e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.853226963682e+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">IVT=      197228 IEndB=      197228 NGot=   402653184 MDV=   402531403</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402531403 LenY=   402472398</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="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-9.83282930e-02 8.72207699e-01 3.96759835e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021360860 0.022087698 -0.011271898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028320443 -0.064408911 -0.007405596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005066535 -0.003447318 -0.008668584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003495823 0.000051188 0.010161876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008764421 0.004263163 0.020392686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000844671 -0.011233598 -0.000971529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011687930 -0.002073377 0.007997259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006149806 -0.003035334 -0.017025537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001728299 0.009581396 0.002816930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004714962 -0.006940483 -0.011307405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001087427 -0.001466371 -0.006819275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014106045 0.037763245 0.017081398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007025478 0.002237466 -0.007702150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000286957 0.004079737 0.000267127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002139548 0.005586088 0.000889443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006652985 0.001799632 -0.006671471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000878835 0.002892580 0.002430176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006719395 0.004101842 0.005391221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006895470 -0.007926462 -0.004018746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007731223 -0.001599082 0.007585195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001652590 0.005126004 -0.010006720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001458304 0.000046742 0.001405854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003880710 0.000201154 -0.000304639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000407029 0.003531117 0.004541800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002242993 -0.002815431 -0.000020044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000338186 0.000689117 -0.000842667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002447860 -0.000055374 0.001107289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000132264 0.003182054 0.002094708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001939932 0.004405755 -0.003546673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000339649 0.000671256 0.003623678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001357886 -0.000120712 0.006228982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000279861 -0.003022114 -0.001713630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003497599 0.004502160 -0.001051619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004408845 -0.001386478 0.001804921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003023093 0.001756429 0.001886818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004001069 -0.005552541 0.006736060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003315662 -0.003768487 0.007633061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002824559 0.000880165 0.004737878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008453553 -0.000983970 -0.004944757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002723284 0.004818174 -0.007232894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002091616 -0.004418118 -0.005288526</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.064408911</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009541088</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-938.600797425059</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.600820989035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023563977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.600820658578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000330458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.600821175027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000516449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.600821182679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.600821188417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.600821189021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.600821189041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.600821189068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-938.600821189</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.340837160101e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.250554980192e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.848502065350e+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">IVT=      197228 IEndB=      197228 NGot=   402653184 MDV=   402531403</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402531403 LenY=   402472398</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"/>
                  </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="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                     <array dataType="xsd:string" dictRef="x:label" size="242">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="242">-18.810138 -18.775740 -18.775077 -18.765103 -13.992081 -10.033512 -9.954357 -9.953468 -9.946381 -9.935497 -9.935024 -9.922854 -9.919253 -9.910253 -9.902555 -9.902323 -9.901871 -9.900607 -9.898442 -9.893323 -1.015523 -0.957351 -0.937448 -0.933989 -0.852049 -0.773758 -0.727715 -0.694348 -0.686035 -0.677000 -0.647682 -0.622969 -0.607828 -0.587425 -0.561712 -0.545293 -0.538121 -0.517872 -0.507764 -0.464026 -0.455160 -0.454006 -0.438112 -0.435358 -0.412913 -0.406897 -0.404225 -0.400283 -0.395127 -0.393361 -0.383687 -0.377737 -0.373577 -0.371592 -0.367472 -0.356186 -0.351092 -0.335439 -0.333859 -0.325986 -0.318182 -0.312629 -0.307793 -0.305777 -0.297202 -0.292112 -0.286498 -0.276685 -0.274295 -0.243931 -0.230527 -0.222263 -0.203154 -0.193162 -0.162596 -0.054219 -0.033216 -0.029174 0.035929 0.037160 0.060955 0.074272 0.085561 0.088613 0.093596 0.101391 0.106693 0.114485 0.117349 0.122898 0.128785 0.132059 0.133696 0.146560 0.149607 0.153983 0.156631 0.163068 0.163946 0.167765 0.172319 0.175690 0.178407 0.181489 0.185673 0.192627 0.195716 0.202209 0.206714 0.210590 0.216072 0.222709 0.229126 0.235163 0.240815 0.245958 0.253142 0.261176 0.267158 0.275664 0.278632 0.289550 0.293568 0.304251 0.307273 0.311811 0.316760 0.321723 0.324446 0.331277 0.344399 0.349227 0.358151 0.364292 0.370834 0.380212 0.387032 0.390223 0.405695 0.409758 0.411461 0.415449 0.425717 0.426994 0.435880 0.441732 0.446560 0.451682 0.466495 0.475515 0.482025 0.485395 0.498024 0.512399 0.521078 0.526146 0.535916 0.553425 0.563735 0.581665 0.599666 0.607522 0.613208 0.634305 0.650118 0.653147 0.681616 0.715398 0.741355 0.743020 0.768107 0.774085 0.779240 0.825164 0.828081 0.833907 0.848676 0.848993 0.856912 0.878330 0.896098 0.903794 0.909756 0.926266 0.935014 0.940044 0.957409 0.968773 0.984774 0.991614 0.998253 1.008701 1.022777 1.031641 1.034881 1.060811 1.076081 1.079094 1.105217 1.117805 1.129066 1.135152 1.137944 1.145840 1.160675 1.168406 1.179348 1.185841 1.202588 1.217091 1.260773 1.280607 1.311835 1.342437 1.411774 1.438146 1.484365 1.544290 1.625193 1.713544 1.727641 1.760023 22.311709 22.392616 22.514089 22.518149 22.534772 22.544337 22.578101 22.592445 22.596727 22.632880 22.655338 22.671281 22.689615 22.716338 22.791218 31.547810 41.452030 41.545596 41.555667 41.570527</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="242">29.116137 29.117627 29.117579 29.117054 22.048875 15.957109 15.955739 15.955785 15.957829 15.958579 15.958551 15.958884 15.958370 15.955657 15.957766 15.954318 15.956812 15.954974 15.953330 15.956064 2.508285 2.434329 2.618790 2.853834 1.677626 1.537406 1.463084 1.618016 1.535122 1.667070 1.597433 1.629052 1.649425 1.755005 1.630341 1.480990 1.436608 1.594915 1.479860 1.483166 1.350490 1.046771 1.242638 1.656174 2.375364 1.289300 1.267783 1.349054 1.238661 1.311090 1.276259 1.247095 1.186970 1.294528 1.295397 1.629015 1.485634 1.186845 1.418138 1.740223 1.541756 1.384247 1.312742 1.478386 1.420721 1.464337 1.324911 1.813701 2.389204 1.985762 2.415286 1.641614 1.982183 1.736289 1.745893 2.353563 1.449908 1.655110 1.574053 1.912408 1.912222 1.120924 1.235318 1.459199 1.373011 1.228894 1.229452 1.226252 1.457165 1.516582 1.450793 1.465233 1.212772 1.409857 1.602162 1.494082 1.312878 1.331455 1.301305 1.314306 1.388665 1.583521 1.468911 1.462328 1.216934 1.189440 1.334860 1.301305 1.490774 1.382050 1.854872 1.809032 1.344563 1.319890 1.554290 1.271745 1.441695 1.421391 1.735569 1.594335 1.300884 1.452848 1.891296 1.612267 1.792127 2.035058 1.444587 1.923850 1.592701 1.482961 1.690444 1.826815 2.067196 1.872178 1.897619 1.677627 2.167443 2.122691 2.008092 1.781163 1.810624 2.357219 2.016979 1.820750 2.191511 2.338556 1.847671 1.991122 2.180227 2.492325 2.629101 1.972136 1.836847 1.954793 1.869338 1.880991 1.834674 2.032568 2.025627 2.557953 2.821415 2.797474 2.218120 2.276962 2.314301 2.318742 2.532344 2.412145 2.439740 2.537768 2.553998 2.581000 2.389460 2.782131 2.714532 2.664288 2.721802 2.547796 2.743364 2.838420 2.894251 2.770049 2.979703 2.925835 2.810636 2.969627 2.879063 2.682079 2.963973 2.678583 2.856022 2.862530 2.858160 2.928864 2.876792 2.870377 2.668102 2.665605 2.795426 2.685827 2.842809 2.574495 2.717546 2.668105 2.777682 2.605643 2.728873 2.674064 2.665728 2.849149 2.793784 2.741646 2.890516 2.764170 2.837884 2.892111 3.135367 3.904347 4.710586 5.242585 5.402176 5.410776 57.406805 57.407551 57.403782 57.393326 57.403041 57.404078 57.402420 57.406765 57.404207 57.396713 57.395416 57.372411 57.384735 57.397930 57.383959 80.071939 105.854563 105.841228 105.842770 105.840259</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.340837160101D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12158.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-17T06:01:36.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.424681 -0.210207 -0.290500 -0.294501 -0.121062 -0.164739 -0.474190 -0.399225 -0.469484 -0.366221 -0.586519 0.177133 0.566103 -0.556103 -0.429541 0.214299 -0.345695 0.167065 -0.541874 -0.538365 0.248871 0.231884 0.256156 0.235519 0.218779 0.233383 0.223412 0.207496 0.237093 0.210934 0.231964 0.271000 0.238159 0.377753 0.250666 0.227423 0.223745 0.259446 0.228596 0.225212 0.250817</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="70">-10.03351 -9.95436 -9.95347 -9.94638 -9.93550 -9.93502 -9.92285 -9.91925 -9.91025 -9.90255 -9.90232 -9.90187 -9.90061 -9.89844 -9.89332 -1.01552 -0.95735 -0.93745 -0.93399 -0.85205 -0.77376 -0.72771 -0.69435 -0.68603 -0.67700 -0.64768 -0.62297 -0.60783 -0.58743 -0.56171 -0.54529 -0.53812 -0.51787 -0.50776 -0.46403 -0.45516 -0.45401 -0.43811 -0.43536 -0.41291 -0.40690 -0.40422 -0.40028 -0.39513 -0.39336 -0.38369 -0.37774 -0.37358 -0.37159 -0.36747 -0.35619 -0.35109 -0.33544 -0.33386 -0.32599 -0.31818 -0.31263 -0.30779 -0.30578 -0.29720 -0.29211 -0.28650 -0.27669 -0.27430 -0.24393 -0.23053 -0.22226 -0.20315 -0.19316 -0.16260</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="167">-0.05422 -0.03322 -0.02917 0.03593 0.03716 0.06095 0.07427 0.08556 0.08861 0.09360 0.10139 0.10669 0.11448 0.11735 0.12290 0.12878 0.13206 0.13370 0.14656 0.14961 0.15398 0.15663 0.16307 0.16395 0.16776 0.17232 0.17569 0.17841 0.18149 0.18567 0.19263 0.19572 0.20221 0.20671 0.21059 0.21607 0.22271 0.22913 0.23516 0.24082 0.24596 0.25314 0.26118 0.26716 0.27566 0.27863 0.28955 0.29357 0.30425 0.30727 0.31181 0.31676 0.32172 0.32445 0.33128 0.34440 0.34923 0.35815 0.36429 0.37083 0.38021 0.38703 0.39022 0.40569 0.40976 0.41146 0.41545 0.42572 0.42699 0.43588 0.44173 0.44656 0.45168 0.46650 0.47551 0.48203 0.48540 0.49802 0.51240 0.52108 0.52615 0.53592 0.55343 0.56374 0.58166 0.59967 0.60752 0.61321 0.63430 0.65012 0.65315 0.68162 0.71540 0.74135 0.74302 0.76811 0.77409 0.77924 0.82516 0.82808 0.83391 0.84868 0.84899 0.85691 0.87833 0.89610 0.90379 0.90976 0.92627 0.93501 0.94004 0.95741 0.96877 0.98477 0.99161 0.99825 1.00870 1.02278 1.03164 1.03488 1.06081 1.07608 1.07909 1.10522 1.11781 1.12907 1.13515 1.13794 1.14584 1.16067 1.16841 1.17935 1.18584 1.20259 1.21709 1.26077 1.28061 1.31184 1.34244 1.41177 1.43815 1.48437 1.54429 1.62519 1.71354 1.72764 1.76002 22.31171 22.39262 22.51409 22.51815 22.53477 22.54434 22.57810 22.59245 22.59673 22.63288 22.65534 22.67128 22.68962 22.71634 22.79122 31.54781 41.45203 41.54560 41.55567 41.57053</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="242">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="242">1.13237 0.85937 0.95548 0.88566 1.20068 1.15971 1.08343 0.43825 0.38306 0.31168 1.13254 0.85915 0.97639 0.85371 1.06026 1.10824 1.20571 0.32593 0.29403 0.43220 1.13234 0.85941 0.94059 0.91739 1.28814 1.06054 1.07584 0.42585 0.28147 0.32500 1.13234 0.85941 0.94075 0.91617 0.96964 1.33439 1.12016 0.19335 0.45910 0.37594 1.15930 0.83102 0.81903 0.74612 0.90476 0.89570 1.23226 0.06401 0.08594 0.40228 1.17436 0.81407 0.73616 0.58877 0.86471 0.83428 0.90171 0.05821 0.00348 0.13754 1.17427 0.81422 0.72389 0.64670 0.87453 0.84745 0.94712 0.14049 0.07052 0.24621 1.17436 0.81426 0.73500 0.62787 0.88006 0.81063 0.93151 0.10221 0.09496 0.20491 1.17430 0.81423 0.72536 0.62776 0.87845 0.87098 0.90862 0.14383 0.12577 0.18829 1.17436 0.81418 0.73454 0.63269 0.78199 0.95246 0.88952 0.01839 0.24594 0.15290 1.17426 0.81410 0.72213 0.70219 0.85910 0.92899 0.88886 0.07068 0.24295 0.15876 1.17473 0.81384 0.81679 0.23868 0.75507 0.87443 0.77720 0.11752 0.12277 0.12100 1.17440 0.81399 0.75430 0.39985 0.89545 0.90765 0.77575 -0.13780 -0.30946 0.16404 1.17435 0.81396 0.74678 0.58314 0.89867 0.93515 0.79455 0.15882 0.17355 0.24958 1.17438 0.81405 0.74893 0.56399 0.90393 0.92556 0.78524 0.11971 0.16224 0.24633 1.17442 0.81391 0.76500 0.34568 0.91216 0.78104 0.84506 -0.03213 -0.01409 0.19425 1.17438 0.81404 0.75082 0.54766 0.91868 0.91546 0.78492 0.06097 0.12663 0.24356 1.17442 0.81395 0.76416 0.35697 0.76644 0.94089 0.83273 -0.00387 -0.01839 0.19757 1.17438 0.81431 0.74649 0.69592 0.94360 0.93201 0.75022 0.19493 0.18079 0.09748 1.17438 0.81432 0.74652 0.69564 0.85345 0.95110 0.82123 0.14795 0.19146 0.13443 0.51300 0.25079 0.51431 0.25466 0.51048 0.23172 0.51705 0.25871 0.51495 0.27848 0.51366 0.25541 0.51470 0.27129 0.51237 0.27960 0.51493 0.22705 0.51516 0.27552 0.51045 0.26590 0.51074 0.22522 0.51626 0.25070 0.47319 0.14870 0.51173 0.24210 0.51423 0.25740 0.51269 0.26389 0.50966 0.23838 0.51430 0.25817 0.51281 0.26576 0.50950 0.23631</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.409684 -0.248157 -0.306579 -0.301251 -0.140408 -0.113299 -0.485413 -0.375760 -0.457597 -0.396958 -0.562019 0.187969 0.561852 -0.528542 -0.444356 0.214698 -0.337105 0.175136 -0.530120 -0.530488 0.236215 0.231029 0.257806 0.224243 0.206575 0.230932 0.214004 0.208026 0.258020 0.209322 0.223643 0.264043 0.233047 0.378103 0.246167 0.228374 0.223428 0.251961 0.227527 0.221429 0.254188</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">-5.12114156e-01 5.56577029e-01 1.19145336e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.3017 1.4147 0.3028</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9461</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.7867 -115.4356 -117.6883</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.2819 -2.0022 0.7239</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.8502 -3.7987 -6.0515 -6.2819 -2.0022 0.7239</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">36.9526 1.6511 7.8023 0.7078 -30.7745 -9.1792 -19.2899 -22.4097 -1.4004 -34.4638</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8801.6066 -1629.8580 -422.0363 -27.9165 -195.4772 83.6100 6.0479 10.6960 0.0966 -1735.1801 -1641.2463 -318.9853 -14.0607 107.2289 66.6168</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">-938.6008212</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.53E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.778E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.3233845,-2.8242569,-4.4991276,-4.6704063,-1.4885559,0.5382195</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H21N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5121142 0.556577 0.1191453</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.55432281"
                        y3="-1.71347219"
                        z3="-1.36516065">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000006606 0.000024037 0.000001483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000011146 0.000030602 0.000020738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000035904 -0.000001341 0.000007057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000023790 -0.000025457 -0.000023741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000032786 -0.000038436 -0.000011557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000014555 0.000079786 0.000009210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000026949 -0.000032617 0.000001602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000002023 -0.000045738 -0.000016293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000022304 0.000012588 0.000015974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000005070 0.000025605 -0.000018689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000040571 -0.000008078 0.000030288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000021115 -0.000079178 -0.000011532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000011932 -0.000029395 -0.000017915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000009501 0.000011885 -0.000005187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002044 0.000010400 0.000013882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000017711 0.000010223 0.000006158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000011544 0.000010378 -0.000013849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000045535 0.000003512 0.000011837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000011476 0.000001691 -0.000014497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000011694 0.000016795 0.000012094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003289 -0.000015685 0.000003349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006727 -0.000011918 0.000002165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000006039 0.000007537 -0.000011312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000977 0.000016970 -0.000000084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000012288 0.000003348 -0.000003701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003080 -0.000000063 -0.000005740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000006740 -0.000002084 -0.000006876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000005778 -0.000001980 0.000017496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000008278 0.000002374 0.000007771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003314 0.000006013 -0.000009977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003270 -0.000008151 0.000001713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000003033 -0.000003157 0.000003193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000348 0.000004640 -0.000006038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000002070 0.000007332 0.000011156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000000831 0.000006519 -0.000002468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000573 0.000000776 0.000002056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000002104 0.000003078 0.000009066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000006401 0.000011485 -0.000000269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000001619 0.000000965 -0.000001920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000000615 0.000004892 -0.000007159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000005096 -0.000010158 0.000000512</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.83970179"
                        y3="-2.58413676"
                        z3="-0.07169155"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.54832935"
                        y3="-1.85314598"
                        z3="-0.25573343"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.11367019"
                        y3="0.4942012"
                        z3="0.53211562"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.82871452"
                        y3="0.62077155"
                        z3="-0.0928972"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.75275026"
                        y3="-0.37227988"
                        z3="0.52562748"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.12857628"
                        y3="0.33246012"
                        z3="0.53509523"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.45001878"
                        y3="1.97760529"
                        z3="-0.0675067"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.7466117"
                        y3="1.81566668"
                        z3="0.76751588"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.40208444"
                        y3="0.51014664"
                        z3="0.25329319"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.47717337"
                        y3="0.99729845"
                        z3="-0.89652665"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.66111166"
                        y3="-1.66230135"
                        z3="-0.28906842"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.99573074"
                        y3="0.86398199"
                        z3="-0.54048244"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.62502708"
                        y3="-0.40688305"
                        z3="-0.55847341"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.76076301"
                        y3="1.98737059"
                        z3="-0.13570791"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.97843821"
                        y3="-0.55748498"
                        z3="-0.19536603"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.12410715"
                        y3="1.85093095"
                        z3="0.20848582"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.74793712"
                        y3="0.58680325"
                        z3="0.1662679"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.01181109"
                        y3="-2.37970467"
                        z3="1.0492519"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.00895174"
                        y3="0.02648086"
                        z3="-0.55205689"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.44017227"
                        y3="-0.63844777"
                        z3="1.56176786"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.79377704"
                        y3="-0.07302774"
                        z3="1.31567559"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.6199153"
                        y3="0.20413054"
                        z3="-0.44353174"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.67878572"
                        y3="2.32868092"
                        z3="-1.09315013"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.75355036"
                        y3="2.71035641"
                        z3="0.39087241"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.54433193"
                        y3="2.51152765"
                        z3="0.45620182"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.53673267"
                        y3="1.99301011"
                        z3="1.83903331"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.15597608"
                        y3="1.08512392"
                        z3="1.18115484"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.17780813"
                        y3="-0.55223717"
                        z3="0.4607005"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.71599148"
                        y3="2.05242268"
                        z3="-1.12993847"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.72413791"
                        y3="0.4021496"
                        z3="-1.79549943"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.07053361"
                        y3="-1.30655014"
                        z3="-0.84992983"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.29190084"
                        y3="2.97818763"
                        z3="-0.10651649"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.36886379"
                        y3="-2.53601461"
                        z3="-1.89520738"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.72950254"
                        y3="2.71515018"
                        z3="0.5009582"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.46036838"
                        y3="-3.36006404"
                        z3="0.82714918"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.15148278"
                        y3="-2.50615825"
                        z3="1.73359283"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.75814315"
                        y3="-1.70466707"
                        z3="1.50598461"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.01142032"
                        y3="-0.02933259"
                        z3="-0.1006691"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.01038564"
                        y3="0.75641283"
                        z3="-1.38393627"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.6944064"
                        y3="-0.96475979"
                        z3="-0.92539507"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.16479999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H21NO4/c1-19-13-6-5-11(10-14(13)20-2)7-9-16-8-3-4-12(16)15(17)18/h5-6,10,12,17H,3-4,7-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,9,7,15,17,11,8,10,14,13,6,18,16,12,5,1,2,4,3/CRV:5.3,6.3,10.3,11.3,13.3,14.3,15.3,18.1/rA:41OO1OONCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s5;s10;s1s2s6;s11;s13;s13;s3s14;s15;s4s16s17;s3;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s1;s17;s19;s19;s19;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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000294797</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-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H21NO4)]</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="-4.55432"
                        y3="-1.71347"
                        z3="-1.36516"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.8397"
                        y3="-2.58414"
                        z3="-0.07169"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.54833"
                        y3="-1.85315"
                        z3="-0.25573"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.11367"
                        y3="0.4942"
                        z3="0.53212"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.82872"
                        y3="0.62077"
                        z3="-0.0929"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.75275"
                        y3="-0.37228"
                        z3="0.52563"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.12858"
                        y3="0.33246"
                        z3="0.5351"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.45002"
                        y3="1.97761"
                        z3="-0.06751"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.74661"
                        y3="1.81567"
                        z3="0.76752"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.40208"
                        y3="0.51015"
                        z3="0.25329"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.47717"
                        y3="0.9973"
                        z3="-0.89653"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.66111"
                        y3="-1.6623"
                        z3="-0.28907"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.99573"
                        y3="0.86398"
                        z3="-0.54048"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.62503"
                        y3="-0.40688"
                        z3="-0.55847"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.76076"
                        y3="1.98737"
                        z3="-0.13571"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.97844"
                        y3="-0.55749"
                        z3="-0.19537"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.12411"
                        y3="1.85093"
                        z3="0.20849"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.74794"
                        y3="0.5868"
                        z3="0.16627"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.01181"
                        y3="-2.3797"
                        z3="1.04925"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.00895"
                        y3="0.02648"
                        z3="-0.55206"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.44017"
                        y3="-0.63845"
                        z3="1.56177"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.79378"
                        y3="-0.07303"
                        z3="1.31568"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.61992"
                        y3="0.20413"
                        z3="-0.44353"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.67879"
                        y3="2.32868"
                        z3="-1.09315"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.75355"
                        y3="2.71036"
                        z3="0.39087"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.54433"
                        y3="2.51153"
                        z3="0.4562"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.53673"
                        y3="1.99301"
                        z3="1.83903"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.15598"
                        y3="1.08512"
                        z3="1.18115"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.17781"
                        y3="-0.55224"
                        z3="0.4607"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.71599"
                        y3="2.05242"
                        z3="-1.12994"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.72414"
                        y3="0.40215"
                        z3="-1.7955"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.07053"
                        y3="-1.30655"
                        z3="-0.84993"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.2919"
                        y3="2.97819"
                        z3="-0.10652"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.36886"
                        y3="-2.53602"
                        z3="-1.89521"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.7295"
                        y3="2.71515"
                        z3="0.50096"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.46037"
                        y3="-3.36006"
                        z3="0.82715"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.15148"
                        y3="-2.50616"
                        z3="1.73359"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.75814"
                        y3="-1.70467"
                        z3="1.50599"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.01142"
                        y3="-0.02933"
                        z3="-0.10067"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.01039"
                        y3="0.75641"
                        z3="-1.38394"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.69441"
                        y3="-0.96476"
                        z3="-0.9254"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
               </bondArray>
               <formula concise="C15H21NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.16479999999984</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/C15H21NO4/c1-19-13-6-5-11(10-14(13)20-2)7-9-16-8-3-4-12(16)15(17)18/h5-6,10,12,17H,3-4,7-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,9,7,15,17,11,8,10,14,13,6,18,16,12,5,1,2,4,3/CRV:5.3,6.3,10.3,11.3,13.3,14.3,15.3,18.1/rA:41OO1OONCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s5;s10;s1s2s6;s11;s13;s13;s3s14;s15;s4s16s17;s3;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s1;s17;s19;s19;s19;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-4012.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=000294797-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">000294797</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000124 0.000031 0.027393 0.010583</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.814833e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1529.3683684510</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">564</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">75</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">75</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.554323"
                                 y3="-1.713472"
                                 z3="-1.365161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.839702"
                                 y3="-2.584137"
                                 z3="-0.071692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.548329"
                                 y3="-1.853146"
                                 z3="-0.255733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.11367"
                                 y3="0.494201"
                                 z3="0.532116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.828715"
                                 y3="0.620772"
                                 z3="-0.092897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.75275"
                                 y3="-0.37228"
                                 z3="0.525627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.128576"
                                 y3="0.33246"
                                 z3="0.535095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.450019"
                                 y3="1.977605"
                                 z3="-0.067507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.746612"
                                 y3="1.815667"
                                 z3="0.767516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.402084"
                                 y3="0.510147"
                                 z3="0.253293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.477173"
                                 y3="0.997298"
                                 z3="-0.896527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.661112"
                                 y3="-1.662301"
                                 z3="-0.289068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.995731"
                                 y3="0.863982"
                                 z3="-0.540482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.625027"
                                 y3="-0.406883"
                                 z3="-0.558473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.760763"
                                 y3="1.987371"
                                 z3="-0.135708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.978438"
                                 y3="-0.557485"
                                 z3="-0.195366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.124107"
                                 y3="1.850931"
                                 z3="0.208486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.747937"
                                 y3="0.586803"
                                 z3="0.166268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.011811"
                                 y3="-2.379705"
                                 z3="1.049252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.008952"
                                 y3="0.026481"
                                 z3="-0.552057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.440172"
                                 y3="-0.638448"
                                 z3="1.561768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.793777"
                                 y3="-0.073028"
                                 z3="1.315676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.619915"
                                 y3="0.204131"
                                 z3="-0.443532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.678786"
                                 y3="2.328681"
                                 z3="-1.09315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.75355"
                                 y3="2.710356"
                                 z3="0.390872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.544332"
                                 y3="2.511528"
                                 z3="0.456202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.536733"
                                 y3="1.99301"
                                 z3="1.839033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.155976"
                                 y3="1.085124"
                                 z3="1.181155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.177808"
                                 y3="-0.552237"
                                 z3="0.4607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.715991"
                                 y3="2.052423"
                                 z3="-1.129938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.724138"
                                 y3="0.40215"
                                 z3="-1.795499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.070534"
                                 y3="-1.30655"
                                 z3="-0.84993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.291901"
                                 y3="2.978188"
                                 z3="-0.106516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.368864"
                                 y3="-2.536015"
                                 z3="-1.895207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.729503"
                                 y3="2.71515"
                                 z3="0.500958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.460368"
                                 y3="-3.360064"
                                 z3="0.827149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.151483"
                                 y3="-2.506158"
                                 z3="1.733593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.758143"
                                 y3="-1.704667"
                                 z3="1.505985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.01142"
                                 y3="-0.029333"
                                 z3="-0.100669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.010386"
                                 y3="0.756413"
                                 z3="-1.383936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.694406"
                                 y3="-0.96476"
                                 z3="-0.925395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                        </bondArray>
                        <formula concise="C15H21NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.16479999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H21NO4/c1-19-13-6-5-11(10-14(13)20-2)7-9-16-8-3-4-12(16)15(17)18/h5-6,10,12,17H,3-4,7-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,9,7,15,17,11,8,10,14,13,6,18,16,12,5,1,2,4,3/CRV:5.3,6.3,10.3,11.3,13.3,14.3,15.3,18.1/rA:41OO1OONCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s5;s10;s1s2s6;s11;s13;s13;s3s14;s15;s4s16s17;s3;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s1;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 2.317551 0.000000 8.179444 6.432353 0.000000 10.096711 8.549671 2.929341 0.000000 3.169396 3.204998 6.842037 7.967945 0.000000 2.452834 2.466325 7.490610 8.908661 1.490827 0.000000 2.850715 3.756817 8.982815 10.243523 2.401428 1.545848 0.000000 4.065396 4.602390 7.980411 8.711877 1.492534 2.442420 2.426352 0.000000 4.127967 4.868147 9.127611 9.951223 2.417936 2.415240 1.549135 1.550690 0.000000 4.183358 3.427383 5.509161 6.521736 1.472196 2.525564 3.741354 2.539760 3.626937 0.000000 4.918439 4.369047 4.973964 5.792379 2.513432 3.824614 4.911935 3.238223 4.654769 1.553983 0.000000 1.399436 1.253694 7.212044 9.073128 2.437989 1.528489 2.609936 3.652748 3.793539 3.180706 4.192844 0.000000 6.174663 5.178787 3.738933 4.271373 3.858221 5.021255 6.240715 4.607446 5.965825 2.550450 1.521180 5.303914 0.000000 6.367283 4.991112 2.425370 3.764567 4.594415 5.486069 6.881400 5.628759 6.877191 3.265472 2.550539 5.439845 1.418251 0.000000 7.422136 6.485913 4.237850 3.730621 4.788813 6.033585 7.117001 5.211237 6.572003 3.512423 2.562703 6.537611 1.418139 2.435078 0.000000 7.710202 6.162253 1.416742 2.488873 5.926366 6.772224 8.188361 6.911446 8.138513 4.531016 3.853599 6.731495 2.463899 1.409343 2.821805 0.000000 8.610437 7.437429 3.757080 2.429776 6.086067 7.234252 8.397571 6.581136 7.890626 4.720817 3.862507 7.656994 2.462723 2.816592 1.412725 2.446382 0.000000 8.750089 7.314949 2.484206 1.416914 6.581844 7.570290 8.887812 7.334818 8.604009 5.151327 4.376025 7.756275 2.854989 2.453448 2.449825 1.425589 1.410307 0.000000 8.924792 6.945613 1.481575 3.121035 7.556465 8.036936 9.548134 8.712761 9.715477 6.188300 5.944845 7.821734 4.705900 3.489061 5.053979 2.436682 4.403770 3.106358 0.000000 10.736450 9.238222 3.110542 1.481797 8.869519 9.829102 11.194644 9.670254 10.982924 7.470340 6.567417 9.819943 5.082709 4.405297 4.697398 3.106809 3.497052 2.437651 3.513189 0.000000 3.311181 2.610452 7.322428 8.689723 2.167356 1.114513 2.201688 3.081942 2.891419 2.680519 4.183090 2.126660 5.133613 5.495934 6.068449 6.655271 7.149695 7.424121 7.669857 9.705479 0.000000 3.378489 4.117890 9.639144 10.950256 3.355150 2.208964 1.102823 3.407564 2.228049 4.555844 5.857108 3.106325 7.100756 7.659148 7.963845 8.914578 9.190002 9.633318 10.076770 11.950010 2.433047 0.000000 2.379514 3.955033 9.398104 10.781738 2.843823 2.181244 1.102539 2.827553 2.196894 4.285943 5.223228 2.710044 6.649178 7.271570 7.599283 8.635584 8.921603 9.395475 10.083390 11.630730 3.079358 1.789374 0.000000 4.144823 5.087555 8.391671 9.127655 2.154084 3.149778 2.956006 1.107941 2.205791 3.209883 3.472977 4.071216 4.929695 5.991629 5.533704 7.311265 6.942756 7.731526 9.268445 9.972220 3.988657 4.005476 2.950203 0.000000 5.088879 5.315359 7.807517 8.174622 2.146169 3.243332 3.363917 1.110002 2.216895 2.585790 3.126317 4.517313 4.281778 5.458056 4.602066 6.624058 5.942956 6.843191 8.491896 9.212695 3.613438 4.224390 3.897877 1.789988 0.000000 4.706177 5.793056 10.111069 10.847506 3.354258 3.395723 2.219778 2.223846 1.103402 4.604880 5.458834 4.639266 6.817640 7.806817 7.347756 9.081905 8.697102 9.493940 10.751546 11.860456 3.946152 2.735114 2.477764 2.431910 2.798618 0.000000 4.899508 5.242238 9.195063 9.853159 2.921081 2.816782 2.192706 2.194557 1.106186 3.813067 4.995474 4.319355 6.127394 7.033833 6.599855 8.192777 7.833731 8.568040 9.634417 10.990724 2.864244 2.474384 3.095719 3.073507 2.406553 1.787831 0.000000 5.085728 4.227060 5.729622 6.330790 2.153343 3.049095 4.094563 2.760129 3.687473 1.118971 2.187521 3.998200 2.764558 3.603660 3.324988 4.656861 4.455520 5.032562 6.223219 7.447210 2.886714 4.782114 4.831408 3.617108 2.412088 4.670959 3.561822 0.000000 4.010373 2.678423 4.953989 6.378309 2.099503 2.582039 4.049295 3.441227 4.293887 1.105431 2.175779 2.821559 2.780704 2.985921 3.929442 4.207711 4.934096 5.064293 5.533370 7.280804 2.517553 4.718876 4.595872 4.119348 3.623859 5.334155 4.434012 1.788989 0.000000 5.382387 5.208428 5.848259 6.259028 2.754756 4.223977 5.020111 2.934155 4.461198 2.182354 1.106708 4.814559 2.165604 3.443127 2.669651 4.618858 4.071650 4.873894 6.837012 7.047215 4.680516 6.023494 5.285433 2.975874 2.626287 5.102891 4.839048 2.543699 3.086690 0.000000 4.396745 4.045372 5.070623 6.285401 2.715860 3.893566 4.983533 3.591440 4.974673 2.160746 1.106049 3.893213 2.178602 2.775490 3.382686 4.146130 4.574266 4.886930 6.185510 6.857243 4.441951 5.967114 5.082879 3.596493 3.771809 5.723103 5.502412 3.084381 2.491406 1.779449 0.000000 5.663044 4.186625 2.606013 4.636777 4.414953 5.101871 6.560001 5.642097 6.797320 3.260572 2.775839 4.778033 2.193755 1.096271 3.440413 2.151662 3.912428 3.433064 3.661921 5.123834 5.158402 7.302752 6.870911 5.985825 5.683198 7.748558 7.039820 3.847435 2.709572 3.814810 2.652283 0.000000 7.600934 6.928984 5.334372 4.602604 4.747323 6.088821 6.973813 4.846493 6.211202 3.671273 2.770860 6.789683 2.178511 3.431318 1.096541 3.918327 2.174147 3.438786 6.118883 5.582262 6.185123 7.844704 7.455345 5.109113 4.084703 6.875209 6.223240 3.351700 4.345699 2.436404 3.681447 4.354383 0.000000 0.995952 2.380307 8.113947 10.246588 3.947871 3.304812 3.835581 4.955555 5.115655 4.764130 5.350413 1.960605 6.494162 6.499753 7.818516 7.796595 8.933948 8.937792 8.884255 10.773556 4.051408 4.290274 3.343784 4.978431 5.946411 5.691093 5.872376 5.735791 4.434920 5.914633 4.682604 5.673732 8.102476 0.000000 9.576892 8.459600 4.634084 2.617156 6.910087 8.094254 9.173001 7.239659 8.527875 5.590757 4.753957 8.625973 3.461926 3.911305 2.193386 3.429155 1.094951 2.154581 5.132044 3.678814 7.985999 9.956433 9.726710 7.587706 6.483989 9.276178 8.404915 5.194955 5.895688 4.781364 5.518931 5.006904 2.525889 9.944842 0.000000 9.422428 7.396012 2.067668 3.920358 8.356092 8.744889 10.279488 9.584641 10.562208 7.048134 6.807127 8.371785 5.631757 4.322081 6.067126 3.331081 5.415054 4.064736 1.100744 3.971021 8.388408 10.779182 10.767090 10.114109 9.438270 11.606344 10.517944 7.171355 6.309295 7.740794 6.921823 4.303544 7.147332 9.276078 6.127707 0.000000 8.343265 6.257750 2.131040 3.780989 6.991175 7.326735 8.834791 8.180949 9.054909 5.659007 5.688487 7.156445 4.601796 3.462743 5.061639 2.747390 4.616376 3.518334 1.106561 4.450122 6.853304 9.279680 9.435198 8.832821 7.992768 10.120578 8.908552 5.635308 4.917400 6.628561 5.994429 3.527605 6.076356 8.350132 5.395883 1.806648 0.000000 9.745028 7.809595 2.142276 2.431016 8.094721 8.670159 10.140992 9.132849 10.162601 6.665061 6.362485 8.608593 4.994169 3.970220 5.030963 2.716242 4.122603 2.840104 1.105121 2.965962 8.267545 10.679021 10.730714 9.705935 8.784158 11.181205 10.008919 6.547156 6.136467 7.143526 6.737498 4.394006 6.045174 9.775556 4.647899 1.813788 1.809848 0.000000 11.755921 10.177056 3.917057 2.067839 9.861590 10.787827 12.162014 10.652258 11.933528 8.438209 7.600420 10.798380 6.097537 5.418981 5.624742 4.068520 4.329223 3.331846 3.980480 1.100822 10.600495 12.883362 12.638144 10.992077 10.153923 12.822363 11.883272 8.342149 8.225085 8.068828 7.930793 6.122647 6.462052 11.790449 4.320315 4.296799 4.939463 3.235018 0.000000 10.849597 9.550147 3.760899 2.131692 8.933918 10.011953 11.311007 9.629307 11.021060 7.595122 6.510301 10.029296 5.086231 4.611510 4.597024 3.511657 3.473382 2.747831 4.444091 1.106718 9.996792 12.137304 11.681322 9.820216 9.152836 11.831232 11.097676 7.618693 7.535607 6.854802 6.756382 5.379881 5.369561 10.900932 3.548507 4.923092 5.341974 3.997083 1.807274 0.000000 10.285447 8.728241 2.417297 2.142466 8.709222 9.576286 10.997852 9.644376 10.936708 7.343353 6.476024 9.403042 5.056679 4.123797 4.981188 2.841707 3.977466 2.718054 2.955068 1.104934 9.472749 11.738651 11.384742 9.936379 9.306288 11.844941 11.003030 7.454348 7.022732 7.087907 6.619912 4.637101 5.966528 10.231265 4.408749 3.214303 3.989058 2.708442 1.813759 1.809016 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H21NO4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.51748"
                                 y3="1.85765"
                                 z3="-1.185787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.774783"
                                 y3="2.625577"
                                 z3="0.134949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.59595"
                                 y3="1.784741"
                                 z3="-0.151254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.122398"
                                 y3="-0.630434"
                                 z3="0.495214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.826216"
                                 y3="-0.573284"
                                 z3="-0.056511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.72523"
                                 y3="0.402701"
                                 z3="0.623042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.114341"
                                 y3="-0.275394"
                                 z3="0.608776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.473496"
                                 y3="-1.917548"
                                 z3="-0.097017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.759185"
                                 y3="-1.775836"
                                 z3="0.758297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.394669"
                                 y3="-0.508263"
                                 z3="0.28084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.489706"
                                 y3="-0.950866"
                                 z3="-0.902379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.615848"
                                 y3="1.732333"
                                 z3="-0.122877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.988633"
                                 y3="-0.864591"
                                 z3="-0.554443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.6423"
                                 y3="0.393298"
                                 z3="-0.511193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.735296"
                                 y3="-2.022219"
                                 z3="-0.21753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.001571"
                                 y3="0.498715"
                                 z3="-0.154098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.104054"
                                 y3="-1.930121"
                                 z3="0.119829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.751909"
                                 y3="-0.677565"
                                 z3="0.138584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.081214"
                                 y3="2.232162"
                                 z3="1.175169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.016866"
                                 y3="-0.12263"
                                 z3="-0.571456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.398294"
                                 y3="0.607326"
                                 z3="1.66869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.764539"
                                 y3="0.100437"
                                 z3="1.416373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.611823"
                                 y3="-0.085836"
                                 z3="-0.356714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.718196"
                                 y3="-2.20909"
                                 z3="-1.137526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.787317"
                                 y3="-2.686722"
                                 z3="0.314848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.573017"
                                 y3="-2.43891"
                                 z3="0.418433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.54322"
                                 y3="-2.013956"
                                 z3="1.816743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.151488"
                                 y3="-1.136412"
                                 z3="1.174365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.147963"
                                 y3="0.537129"
                                 z3="0.542122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.751042"
                                 y3="-1.98735"
                                 z3="-1.189097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.733094"
                                 y3="-0.304101"
                                 z3="-1.765977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.102797"
                                 y3="1.317542"
                                 z3="-0.748931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.247564"
                                 y3="-3.004139"
                                 z3="-0.236323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.32083"
                                 y3="2.703611"
                                 z3="-1.673229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.695146"
                                 y3="-2.819991"
                                 z3="0.359956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.546719"
                                 y3="3.214303"
                                 z3="1.00098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.229655"
                                 y3="2.338223"
                                 z3="1.873793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.818351"
                                 y3="1.519753"
                                 z3="1.587959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.024224"
                                 y3="-0.109916"
                                 z3="-0.127747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.996691"
                                 y3="-0.807099"
                                 z3="-1.440893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.718301"
                                 y3="0.892866"
                                 z3="-0.888483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                        </bondArray>
                        <formula concise="C15H21NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.16479999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H21NO4/c1-19-13-6-5-11(10-14(13)20-2)7-9-16-8-3-4-12(16)15(17)18/h5-6,10,12,17H,3-4,7-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,9,7,15,17,11,8,10,14,13,6,18,16,12,5,1,2,4,3/CRV:5.3,6.3,10.3,11.3,13.3,14.3,15.3,18.1/rA:41OO1OONCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s5;s10;s1s2s6;s11;s13;s13;s3s14;s15;s4s16s17;s3;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s1;s17;s19;s19;s19;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">0.7008267 0.1312102 0.1162279</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= 13203 NPrTT= 66913 LenC2= 11062 LenP2D= 34704.</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= 242 RedAO= T EigKep= 5.26D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 232 232 232 232 232 MxSgAt= 41 MxSgA2= 41.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-938.245258988730</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.253735207178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008476218449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.481884325340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.228149118162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.292868366086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.189015959254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.580020153698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.287151787612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.598419060944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018398907246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.600388129083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001969068140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.600563482775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000175353692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.600571115240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007632465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.600806782464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000235667223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.600808824282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002041819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.600808454951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000369332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.600809485922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001030971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.600809560785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.600809566243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.600809566364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.600809566401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</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">-938.600809566</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">9.340837019512e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.250554783844e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.848501903875e+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=      197632 IEndB=      197632 NGot=   402653184 MDV=   402530999</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402530999 LenY=   402471994</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=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652528 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= 720000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 3.16D+02 6.86D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.20D+02 2.79D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 3.81D-01 7.77D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 1.72D-04 1.33D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">74 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 1.39D-08 9.75D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 1.29D-12 1.23D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 4.58D-16 1.68D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 571 with 126 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 183.00 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">239.188 -11.350 186.542 -10.817 -0.038 123.268</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">361.704 -24.284 345.887 -43.137 -2.925 213.345</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">PT4126.899S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-17T06:19:20.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-18.81014 -18.77574 -18.77508 -18.76511 -13.99208 -10.03352 -9.95436 -9.95347 -9.94638 -9.93550 -9.93503 -9.92285 -9.91925 -9.91026 -9.90255 -9.90233 -9.90187 -9.90061 -9.89845 -9.89332 -1.01552 -0.95735 -0.93745 -0.93399 -0.85205 -0.77376 -0.72771 -0.69435 -0.68604 -0.67700 -0.64768 -0.62297 -0.60783 -0.58743 -0.56171 -0.54529 -0.53812 -0.51787 -0.50776 -0.46403 -0.45516 -0.45400 -0.43811 -0.43536 -0.41291 -0.40690 -0.40423 -0.40028 -0.39513 -0.39336 -0.38369 -0.37774 -0.37358 -0.37159 -0.36747 -0.35619 -0.35109 -0.33544 -0.33386 -0.32599 -0.31818 -0.31263 -0.30779 -0.30578 -0.29720 -0.29211 -0.28650 -0.27669 -0.27430 -0.24393 -0.23053 -0.22226 -0.20316 -0.19316 -0.16259</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="167">-0.05422 -0.03322 -0.02918 0.03593 0.03716 0.06095 0.07428 0.08556 0.08861 0.09360 0.10139 0.10670 0.11449 0.11735 0.12290 0.12879 0.13206 0.13369 0.14656 0.14961 0.15399 0.15663 0.16307 0.16395 0.16776 0.17232 0.17569 0.17841 0.18149 0.18567 0.19263 0.19571 0.20221 0.20672 0.21059 0.21607 0.22271 0.22913 0.23516 0.24082 0.24596 0.25314 0.26117 0.26716 0.27566 0.27862 0.28955 0.29355 0.30424 0.30727 0.31181 0.31676 0.32171 0.32444 0.33127 0.34439 0.34922 0.35815 0.36428 0.37082 0.38020 0.38704 0.39022 0.40569 0.40973 0.41145 0.41543 0.42570 0.42698 0.43586 0.44173 0.44656 0.45168 0.46651 0.47551 0.48203 0.48539 0.49803 0.51239 0.52110 0.52616 0.53591 0.55342 0.56374 0.58166 0.59966 0.60752 0.61321 0.63432 0.65011 0.65315 0.68161 0.71540 0.74136 0.74302 0.76811 0.77408 0.77924 0.82517 0.82808 0.83390 0.84868 0.84899 0.85691 0.87833 0.89609 0.90380 0.90976 0.92627 0.93501 0.94005 0.95740 0.96876 0.98477 0.99161 0.99825 1.00870 1.02278 1.03165 1.03487 1.06081 1.07609 1.07909 1.10521 1.11780 1.12905 1.13515 1.13794 1.14584 1.16066 1.16840 1.17933 1.18584 1.20258 1.21709 1.26077 1.28061 1.31183 1.34244 1.41176 1.43814 1.48436 1.54429 1.62519 1.71354 1.72764 1.76003 22.31171 22.39261 22.51409 22.51814 22.53477 22.54433 22.57810 22.59245 22.59672 22.63288 22.65534 22.67129 22.68962 22.71634 22.79121 31.54782 41.45203 41.54559 41.55566 41.57052</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.409686 -0.248155 -0.306570 -0.301234 -0.140433 -0.113250 -0.485382 -0.375809 -0.457509 -0.396948 -0.562022 0.187965 0.561801 -0.528479 -0.444380 0.214641 -0.337038 0.175061 -0.530135 -0.530491 0.236185 0.231020 0.257775 0.224260 0.206574 0.230915 0.213974 0.208022 0.258016 0.209327 0.223643 0.264055 0.233077 0.378111 0.246166 0.228375 0.223434 0.251969 0.227533 0.221430 0.254192</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 N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.031575 -0.248155 -0.306570 -0.301234 -0.140433 0.122934 0.003414 0.055025 -0.012621 0.069089 -0.129051 0.187965 0.561801 -0.264424 -0.211303 0.214641 -0.090872 0.175061 0.173643 0.172665</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">5.21643564e-01 -5.52322756e-01 9.45125837e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.39187652e+02 -1.13503325e+01 1.86542420e+02 -1.08172767e+01 -3.81301226e-02 1.23268297e+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">-0.0007 -0.0003 -0.0003 2.0380 5.7878 12.4310 17.2550 24.9137 35.2691</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="117">16.9617 24.6937 35.2338 43.4519 51.3134 63.0993 86.5687 106.5965 116.4253 128.6787 156.7951 165.6974 170.6135 179.2312 185.3330 237.6436 261.4648 277.2797 288.7775 318.9104 346.5852 372.6700 401.0726 406.9964 443.1870 488.6734 516.2306 546.1439 575.0158 582.1466 596.1617 606.7096 651.8876 697.8997 708.5882 735.1229 748.9745 778.1874 790.7101 835.0004 854.6023 859.7147 886.6492 890.1069 903.2489 927.1261 945.9769 953.0530 953.6306 978.4543 1026.1119 1028.7627 1035.8319 1087.7141 1093.2419 1106.3642 1114.0475 1114.9140 1115.5373 1137.3543 1138.6431 1153.3380 1157.2968 1177.4115 1194.0429 1207.8256 1218.0743 1242.1687 1245.3039 1259.0132 1277.0209 1291.0211 1297.0633 1302.3142 1306.6026 1317.4949 1331.5096 1343.4106 1366.3443 1378.9615 1401.4858 1423.9226 1442.8608 1457.4310 1459.4983 1464.7688 1469.0324 1474.5600 1478.0413 1479.4661 1484.7699 1488.1493 1497.4995 1574.5934 1613.2967 1643.8501 2865.2527 2912.3199 2953.0632 2970.1298 2972.2395 2992.6569 2993.9078 3008.9728 3032.4882 3033.7708 3058.7557 3066.5710 3068.4269 3074.2977 3102.2458 3118.7340 3120.0858 3125.7649 3139.3768 3160.1506 3505.5953</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">4.7676 5.5497 4.8198 4.9821 5.0605 2.7083 3.6433 2.9306 3.1678 3.5897 1.9919 1.1189 1.5693 2.5493 2.2915 4.4038 3.9721 3.3013 3.0182 4.2135 4.2196 2.9325 6.2886 4.9239 4.1236 3.5193 5.2186 2.4456 4.5691 2.5623 1.4882 3.4521 3.9337 3.7760 5.8684 4.0656 3.4794 2.9523 1.2925 1.5729 3.2629 1.8920 4.3638 1.6431 1.6062 2.3931 4.9316 1.9339 1.5358 3.8457 1.8127 3.3222 2.3465 2.6694 2.0271 1.6120 1.2681 2.0218 1.3266 2.1230 1.4959 1.3325 1.4913 1.4039 1.7973 1.4894 2.2391 1.4430 2.2594 1.6685 1.3323 1.4431 1.1628 1.4144 1.8329 1.7736 1.3906 1.4273 5.9579 1.3391 2.2825 1.1762 1.3668 1.0562 1.0686 1.0907 1.0861 1.0952 1.0870 1.0997 2.5991 1.0617 1.0885 7.2312 6.7541 8.4263 1.0700 1.0832 1.0584 1.0308 1.0310 1.0873 1.0654 1.0744 1.0615 1.0903 1.1020 1.1036 1.1038 1.1022 1.1051 1.1028 1.1026 1.0889 1.0918 1.0955 1.0639</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0008 0.0020 0.0035 0.0055 0.0079 0.0064 0.0161 0.0196 0.0253 0.0350 0.0289 0.0181 0.0269 0.0482 0.0464 0.1465 0.1600 0.1495 0.1483 0.2525 0.2986 0.2400 0.5960 0.4806 0.4772 0.4952 0.8194 0.4298 0.8901 0.5116 0.3116 0.7487 0.9849 1.0836 1.7360 1.2945 1.1500 1.0534 0.4761 0.6461 1.4041 0.8239 2.0213 0.7670 0.7721 1.2120 2.6001 1.0350 0.8229 2.1693 1.1245 2.0716 1.4834 1.8607 1.4274 1.1625 0.9273 1.4807 0.9727 1.6180 1.1427 1.0443 1.1768 1.1467 1.5098 1.2802 1.9573 1.3118 2.0644 1.5583 1.2801 1.4171 1.1526 1.4134 1.8436 1.8139 1.4526 1.5177 6.5533 1.5002 2.6415 1.4051 1.6766 1.3218 1.3411 1.3788 1.3809 1.4031 1.3991 1.4182 3.3759 1.3853 1.4382 10.5632 10.3572 13.4156 5.1754 5.4129 5.4381 5.3577 5.3664 5.7372 5.6267 5.7312 5.7511 5.9121 6.0748 6.1146 6.1231 6.1377 6.2660 6.3199 6.3244 6.2681 6.3400 6.4459 7.7029</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">0.1866 0.5297 1.5527 0.6176 0.6496 1.6075 3.5944 6.8044 1.8745 1.7967 1.2928 0.0641 0.1050 6.0136 2.5454 5.4123 6.9172 1.5536 4.4855 2.5294 0.3537 2.2819 2.4892 4.0541 6.1450 8.8290 18.7041 25.1537 12.4436 35.9147 89.5961 15.0994 14.5150 69.8567 12.6975 0.9533 3.6393 17.8071 4.8760 44.6865 30.5310 2.7581 12.9325 7.2691 12.0665 5.5486 50.5567 38.8970 12.0126 61.1151 9.0201 7.6315 47.9241 11.5651 117.4978 22.6473 19.4359 58.4541 3.4370 78.4881 2.8089 0.3664 7.6022 19.2283 47.4017 4.9065 11.1431 38.1983 69.0275 38.4846 5.5956 8.1268 15.9366 7.0266 12.9114 25.3366 10.9492 7.3920 7.9398 7.8632 16.3768 1.0344 15.6492 13.5476 8.1428 0.7472 9.6653 10.2376 13.9194 13.8429 118.5944 34.0625 1.4011 7.2092 6.4382 206.9530 75.2923 59.8619 60.9428 94.6246 56.5473 7.3098 52.3791 54.7873 22.6150 2.7321 25.8014 32.0435 23.5243 40.0991 28.2869 26.3289 24.9367 13.6750 4.8855 9.3992 21.4185</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="41">8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="14391">0.02 0.06 0.11 0.05 0.00 0.18 -0.07 -0.01 -0.17 0.02 0.00 0.10 0.00 0.01 -0.05 0.02 -0.05 0.01 0.01 -0.07 -0.05 -0.02 -0.01 -0.11 -0.01 -0.07 -0.13 0.00 0.01 -0.03 -0.01 0.04 -0.03 0.03 0.00 0.11 0.00 0.03 -0.01 -0.04 0.01 -0.10 0.04 0.04 0.12 -0.03 0.00 -0.07 0.05 0.03 0.16 0.01 0.01 0.06 -0.06 0.09 -0.20 -0.03 -0.13 0.08 0.03 -0.12 0.03 0.03 -0.12 -0.03 0.00 -0.01 -0.04 -0.05 0.04 -0.13 -0.03 -0.01 -0.13 -0.02 -0.06 -0.18 0.01 -0.13 -0.14 0.01 -0.01 -0.04 0.01 0.00 0.00 -0.01 0.05 -0.06 -0.02 0.07 -0.02 -0.07 0.01 -0.20 0.07 0.05 0.20 0.03 0.10 0.17 0.09 0.03 0.26 -0.09 0.06 -0.28 -0.04 0.18 -0.23 -0.02 0.11 -0.12 -0.01 -0.13 0.11 -0.03 -0.20 0.14 -0.08 -0.14 -0.01 0.18 -0.12 -0.05 0.23 0.07 -0.09 -0.13 -0.02 0.05 -0.01 -0.10 0.01 -0.01 0.05 0.00 0.04 0.01 -0.01 0.00 -0.09 0.06 -0.09 0.01 0.04 -0.11 -0.06 0.09 -0.01 0.13 -0.03 -0.01 0.17 -0.04 0.16 -0.01 -0.05 -0.01 0.11 -0.03 -0.07 0.08 0.01 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               <property>
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               </property>
            </propertyList>
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