<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000220381</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.0557"
                        y3="1.88455"
                        z3="0.2055"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.29795"
                        y3="-1.70987"
                        z3="0.84641"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.02456"
                        y3="2.83457"
                        z3="0.47832"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.91296"
                        y3="-0.5917"
                        z3="-1.07976"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.31467"
                        y3="-2.19372"
                        z3="-0.15287"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.17399"
                        y3="-2.9188"
                        z3="-0.9677"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.47477"
                        y3="-2.03086"
                        z3="-0.50346"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.34013"
                        y3="0.46486"
                        z3="1.06359"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.20501"
                        y3="0.33279"
                        z3="1.0536"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.84502"
                        y3="0.31733"
                        z3="2.52073"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.82887"
                        y3="0.51534"
                        z3="-0.33833"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.7326"
                        y3="1.85693"
                        z3="0.55016"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.88387"
                        y3="-0.62283"
                        z3="0.12923"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.32585"
                        y3="0.48284"
                        z3="-0.25239"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.36162"
                        y3="0.35107"
                        z3="2.65624"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.08733"
                        y3="-0.69885"
                        z3="-0.34534"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.0147"
                        y3="1.70067"
                        z3="-0.08285"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.58078"
                        y3="3.10212"
                        z3="-0.42336"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.6508"
                        y3="-2.92476"
                        z3="0.09678"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.49777"
                        y3="-0.65716"
                        z3="-0.29669"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.40419"
                        y3="1.73948"
                        z3="-0.01983"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.1521"
                        y3="0.55621"
                        z3="-0.13094"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.18059"
                        y3="3.12025"
                        z3="-1.88233"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.41087"
                        y3="-3.77936"
                        z3="-0.03392"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.48239"
                        y3="-0.67121"
                        z3="1.44735"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.63161"
                        y3="1.08321"
                        z3="1.75128"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.46803"
                        y3="-0.64882"
                        z3="2.92321"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.39044"
                        y3="1.11503"
                        z3="3.14224"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.49066"
                        y3="1.47992"
                        z3="-0.78298"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.4440"
                        y3="-0.26743"
                        z3="-1.03521"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.8033"
                        y3="1.24597"
                        z3="2.19693"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.6637"
                        y3="0.3341"
                        z3="3.70908"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.82248"
                        y3="-0.5200"
                        z3="2.16729"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.43891"
                        y3="2.62636"
                        z3="0.00096"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.6656"
                        y3="2.95778"
                        z3="-0.26808"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.21074"
                        y3="3.97744"
                        z3="0.13831"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.42151"
                        y3="-3.36317"
                        z3="0.75492"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.08197"
                        y3="-2.63588"
                        z3="-0.87895"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.06445"
                        y3="-1.59056"
                        z3="-0.39364"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.91777"
                        y3="2.69363"
                        z3="0.11393"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.24027"
                        y3="0.59175"
                        z3="-0.08936"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.33435"
                        y3="2.13464"
                        z3="-2.34835"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.11629"
                        y3="3.36558"
                        z3="-2.0064"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.76082"
                        y3="3.85386"
                        z3="-2.45301"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.9918"
                        y3="-4.04672"
                        z3="0.94464"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.60577"
                        y3="-3.24934"
                        z3="-0.57325"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.61292"
                        y3="-4.70671"
                        z3="-0.58122"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
               </bondArray>
               <formula concise="C17H23NO6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">314.1849999999998</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/C17H23NO6/c1-4-17(15(19)23-5-2,16(20)24-6-3)12-11-13-9-7-8-10-14(13)18(21)22/h7-10H,4-6,11-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,23,24,10,18,19,21,22,17,20,11,9,14,16,12,13,8,7,3,4,5,6,1,2/E:(2,3)(5,6)(15,16)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:47OOO1O1O1O1NCCCCC3C3C3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s9;s1s3s8;s2s4s8;s11;s10;s7s14;s14;s1;s2;s16;s17;s20s21;s18;s19;s9;s9;s10;s10;s11;s11;s15;s15;s15;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/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-30140.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=000220381.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000220381</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="47">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 2 2 3 4 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 14 14 15 15 15 16 17 17 18 18 18 19 19 19 20 20 21 21 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">12 18 13 19 12 13 7 7 16 9 10 12 13 11 25 26 15 27 28 14 29 30 16 17 31 32 33 20 21 34 23 35 36 24 37 38 22 39 22 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.3675 1.4675 1.3666 1.4705 1.2092 1.2097 1.2228 1.2218 1.4746 1.5508 1.5492 1.5348 1.5335 1.5362 1.1135 1.1099 1.523 1.1125 1.1087 1.4998 1.1147 1.1165 1.4089 1.4094 1.0986 1.0954 1.1001 1.4119 1.3915 1.0934 1.513 1.1053 1.1039 1.5116 1.1042 1.1052 1.3885 1.0962 1.4042 1.0918 1.0896 1.101 1.0992 1.0957 1.0976 1.1045 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="83">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 A76 A77 A78 A79 A80 A81 A82 A83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">12 13 5 5 6 9 9 9 10 10 12 8 8 8 11 11 25 8 8 8 15 15 27 9 9 9 14 14 29 1 1 3 2 2 4 11 11 16 10 10 10 31 31 32 7 7 14 14 14 21 1 1 1 23 23 35 2 2 2 24 24 37 16 16 22 17 17 22 20 20 21 18 18 18 42 42 43 19 19 19 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 2 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">18 19 6 16 16 10 12 13 12 13 13 11 25 26 25 26 26 15 27 28 27 28 28 14 29 30 29 30 30 3 8 8 4 8 8 16 17 17 31 32 33 32 33 33 14 20 20 21 34 34 23 35 36 35 36 36 24 37 38 37 38 38 22 39 39 22 40 40 21 41 41 42 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">118.0946 117.5396 123.7153 118.925 117.353 108.8246 109.261 106.7947 108.5237 112.9539 110.4152 113.599 108.8257 108.743 109.0485 109.4584 106.9532 113.9611 108.2138 108.9733 108.9353 110.0271 106.4456 110.5388 109.9406 110.0138 110.1487 111.3859 104.6623 122.357 110.49 127.1178 122.5248 110.6016 126.8116 123.6332 118.4249 117.9387 112.4075 111.0855 111.1047 107.6732 106.9031 107.4206 122.6971 116.4448 120.8574 121.172 118.9081 119.9198 109.1795 100.5221 108.6573 113.3674 113.1088 111.165 108.3212 101.0492 109.1306 113.5533 113.0461 110.9578 120.0449 119.2231 120.7317 120.3166 119.9767 119.7065 119.6583 120.2467 120.0949 111.13 111.5687 111.7286 106.6916 107.7559 107.7289 111.9519 111.6443 111.744 105.8981 108.0354 107.2576</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="110">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 D103 D104 D105 D106 D107 D108 D109 D110</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">18 18 12 12 12 19 19 13 13 13 5 5 6 6 10 10 10 12 12 12 13 13 13 9 9 9 12 12 12 13 13 13 9 9 10 10 13 13 9 9 10 10 12 12 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 29 29 30 30 11 11 17 17 11 11 16 16 7 7 14 14 14 14 34 34 1 1 1 35 35 35 36 36 36 2 2 2 37 37 37 38 38 38 16 16 39 39 17 17 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 1 1 1 1 2 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">12 12 18 18 18 13 13 19 19 19 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="110">3 8 23 35 36 4 8 24 37 38 14 20 14 20 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 1 3 1 3 1 3 2 4 2 4 2 4 14 29 30 14 29 30 14 29 30 31 32 33 31 32 33 31 32 33 16 17 16 17 16 17 7 20 7 20 21 34 21 34 22 39 22 39 22 40 22 40 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 21 41 21 41 20 41 20 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">-7.5308 174.4867 -78.4134 162.1327 45.3689 -6.6694 170.6478 -90.7114 149.7143 32.7476 22.3458 -157.9593 -158.5592 21.1357 177.8344 -60.4824 55.6857 59.4961 -178.8206 -62.6525 -59.9385 61.7448 177.9129 176.769 55.4322 -59.9268 -64.4294 174.2338 58.8748 58.3507 -62.986 -178.345 -163.6643 18.4731 77.8097 -100.0529 -46.4933 135.644 -98.721 78.4535 20.8734 -161.9521 142.5937 -40.2318 -175.5191 -53.701 61.0527 62.9218 -175.2601 -60.5065 -53.7676 68.0504 -177.1959 54.1648 174.8906 -65.5876 175.1002 -64.174 55.3478 -68.5651 52.1607 171.6825 -88.9178 91.7511 149.3868 -29.9444 33.713 -145.6182 1.5946 -178.0872 -179.0712 1.247 178.8521 -1.2223 -0.5176 179.408 179.1146 -1.0375 -1.1845 178.6634 -0.2853 179.8781 179.7898 -0.0469 -44.3668 74.5722 -164.7625 66.7892 -174.2718 -53.6065 -165.4769 -46.5379 74.1274 -58.3231 60.2111 -179.6638 53.0585 171.5928 -68.2822 -179.3896 -60.8554 59.2696 0.356 -179.7803 -179.4896 0.3741 0.3702 -179.4937 -179.7926 0.3434</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">250</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</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">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 18145 NPrTT= 92379 LenC2= 15812 LenP2D= 48995.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 286 RedAO= T EigKep= 6.38D-04 NBF= 286</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 21 out of a maximum of 250</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="135">0.00083 0.00141 0.00358 0.00362 0.00385 0.00498 0.00555 0.00635 0.00705 0.00762 0.00898 0.01073 0.01475 0.01746 0.01996 0.02045 0.02051 0.02089 0.02118 0.02131 0.02166 0.02596 0.03055 0.03411 0.03683 0.04248 0.04770 0.04795 0.04951 0.05121 0.05304 0.05313 0.05436 0.05471 0.05533 0.05635 0.05708 0.05722 0.05737 0.05767 0.05867 0.06236 0.06564 0.08269 0.08772 0.09058 0.09121 0.10483 0.11500 0.11570 0.12605 0.12718 0.13205 0.13571 0.13714 0.15536 0.15760 0.15943 0.15962 0.15995 0.15998 0.16000 0.16002 0.16007 0.16021 0.16045 0.16082 0.16146 0.16756 0.20816 0.21143 0.21951 0.22016 0.22288 0.22541 0.22855 0.23463 0.24395 0.24629 0.24909 0.25050 0.25266 0.25444 0.25818 0.26202 0.27350 0.27779 0.28704 0.29404 0.29675 0.29877 0.30850 0.31108 0.31224 0.31416 0.32318 0.32337 0.32431 0.32568 0.32667 0.32734 0.32906 0.33101 0.33190 0.33228 0.33276 0.33454 0.33573 0.33740 0.33824 0.33957 0.34137 0.34155 0.34182 0.34237 0.34322 0.34448 0.34623 0.34867 0.35459 0.36065 0.38053 0.39280 0.41383 0.43290 0.44946 0.46226 0.47079 0.50839 0.52050 0.57753 0.70738 0.94266 0.98932 1.00004</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.48734685D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00148457 0.00000117 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000084 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="240">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A76 A77 A78 A79 A80 A81 A82 A83 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 D103 D104 D105 D106 D107 D108 D109 D110</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">0.000035 0.000008 0.009271 0.001485</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.758429e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 2 2 3 4 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 14 14 15 15 15 16 17 17 18 18 18 19 19 19 20 20 21 21 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">12 18 13 19 12 13 7 7 16 9 10 12 13 11 25 26 15 27 28 14 29 30 16 17 31 32 33 20 21 34 23 35 36 24 37 38 22 39 22 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.385 1.4983 1.3908 1.5008 1.2555 1.2527 1.2947 1.292 1.4834 1.5697 1.5707 1.5424 1.5405 1.5539 1.1043 1.1057 1.5417 1.105 1.1082 1.5203 1.1037 1.1004 1.4252 1.4218 1.1031 1.1056 1.103 1.4172 1.4095 1.096 1.5308 1.1015 1.1043 1.5296 1.1029 1.1036 1.405 1.0932 1.4163 1.0953 1.0945 1.1029 1.1027 1.1059 1.1038 1.1025 1.1062</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="83">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 A76 A77 A78 A79 A80 A81 A82 A83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">12 13 5 5 6 9 9 9 10 10 12 8 8 8 11 11 25 8 8 8 15 15 27 9 9 9 14 14 29 1 1 3 2 2 4 11 11 16 10 10 10 31 31 32 7 7 14 14 14 21 1 1 1 23 23 35 2 2 2 24 24 37 16 16 22 17 17 22 20 20 21 18 18 18 42 42 43 19 19 19 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 2 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">18 19 6 16 16 10 12 13 12 13 13 11 25 26 25 26 26 15 27 28 27 28 28 14 29 30 29 30 30 3 8 8 4 8 8 16 17 17 31 32 33 32 33 33 14 20 20 21 34 34 23 35 36 35 36 36 24 37 38 37 38 38 22 39 39 22 40 40 21 41 41 42 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">117.0425 117.5411 123.0969 118.8437 118.0491 107.1778 109.1643 107.3051 108.8275 113.9682 110.2607 115.5962 108.1383 106.5992 109.1813 108.7194 108.3843 117.0706 106.5589 106.8399 109.0219 109.7338 107.1632 110.9011 108.5213 109.7325 107.901 111.6994 107.9711 123.3407 111.8623 124.7041 123.704 111.4843 124.6029 126.1466 117.9553 115.8918 112.2599 109.4774 110.9737 108.0218 108.0548 107.9119 121.8189 115.502 122.6786 122.3183 117.7769 119.9042 110.1579 103.3714 108.609 112.1927 111.7444 110.3963 109.2424 104.3629 108.3007 112.2096 112.2397 110.1156 119.6026 118.7881 121.6092 120.1428 119.7835 120.0718 119.3489 120.0275 120.6235 110.6786 110.8572 109.6871 108.6456 108.6141 108.2923 110.977 111.4123 109.4102 108.281 108.1932 108.4762</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="109">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 D103 D104 D105 D106 D107 D108 D109</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">18 18 12 12 12 19 19 13 13 13 5 5 6 6 10 10 10 12 12 12 13 13 13 9 9 9 12 12 12 13 13 13 9 9 10 10 13 13 9 9 10 10 12 12 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 29 29 30 30 11 11 17 17 11 11 16 16 7 7 14 14 14 14 34 34 1 1 1 35 35 35 36 36 36 2 2 2 37 37 37 38 38 38 16 16 39 39 17 17 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">1 1 1 1 1 2 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">12 12 18 18 18 13 13 19 19 19 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="109">3 8 23 35 36 4 8 24 37 38 14 20 14 20 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 1 3 1 3 1 3 2 4 2 4 2 4 14 29 30 14 29 30 14 29 30 31 32 33 31 32 33 31 32 33 16 17 16 17 16 17 7 20 7 20 21 34 21 34 22 39 22 39 22 40 22 40 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 21 41 21 41 20 41 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="109">-6.0145 177.3447 -83.9768 155.9674 38.7079 -3.6331 171.3254 -107.6738 132.1498 14.8521 25.7437 -154.4927 -155.3863 24.3773 179.1808 -58.1159 58.2414 61.4681 -175.8286 -59.4714 -58.022 64.6814 -178.9614 179.3568 57.0925 -57.2161 -62.7107 175.025 60.7164 60.7919 -61.4725 -175.7811 -160.9279 22.4859 82.4029 -94.1833 -43.2843 140.1294 -93.5484 81.3561 24.9439 -160.1516 147.6663 -37.4292 -172.7013 -54.3464 63.4191 65.1499 -176.4953 -58.7297 -52.9141 65.4407 -176.7937 62.1215 -177.9218 -58.9128 -176.8979 -56.9411 62.0679 -59.8146 60.1422 179.1511 -93.629 87.3267 147.641 -31.4033 29.1187 -149.9256 1.5071 -178.2393 -179.4312 0.8223 179.5222 -0.2042 0.38 -179.3463 178.767 -1.1273 -1.4717 178.634 -0.9274 179.5631 178.7932 -0.7162 -53.8853 66.7453 -173.7134 60.6855 -178.6839 -59.1426 -174.7081 -54.0775 65.4638 -57.9281 62.8156 -177.2443 57.3059 178.0496 -62.0103 -178.0637 -57.32 62.6201 0.8861 -179.2164 -179.2227 0.6749 0.2701 -179.6268 179.7782</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.055702"
                                 y3="1.88455"
                                 z3="0.205503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.297951"
                                 y3="-1.709865"
                                 z3="0.846407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.024564"
                                 y3="2.834567"
                                 z3="0.478322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.912964"
                                 y3="-0.5917"
                                 z3="-1.079759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.314665"
                                 y3="-2.193724"
                                 z3="-0.152872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.173988"
                                 y3="-2.918796"
                                 z3="-0.967702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.474768"
                                 y3="-2.030857"
                                 z3="-0.503462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.340127"
                                 y3="0.464856"
                                 z3="1.063594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.205007"
                                 y3="0.332787"
                                 z3="1.053601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.84502"
                                 y3="0.317328"
                                 z3="2.520733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.828869"
                                 y3="0.515342"
                                 z3="-0.338334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.732595"
                                 y3="1.856926"
                                 z3="0.550159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.88387"
                                 y3="-0.622827"
                                 z3="0.129227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.325851"
                                 y3="0.482842"
                                 z3="-0.252393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.361624"
                                 y3="0.351068"
                                 z3="2.65624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.087327"
                                 y3="-0.698845"
                                 z3="-0.345336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.014695"
                                 y3="1.700671"
                                 z3="-0.082849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.580779"
                                 y3="3.102118"
                                 z3="-0.423357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.650797"
                                 y3="-2.924764"
                                 z3="0.096783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.497769"
                                 y3="-0.657164"
                                 z3="-0.296688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.404185"
                                 y3="1.739475"
                                 z3="-0.019832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.152095"
                                 y3="0.556205"
                                 z3="-0.130938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.180594"
                                 y3="3.120253"
                                 z3="-1.882331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.410866"
                                 y3="-3.779359"
                                 z3="-0.033917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.482386"
                                 y3="-0.671212"
                                 z3="1.447347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.631606"
                                 y3="1.083209"
                                 z3="1.751282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.468034"
                                 y3="-0.648822"
                                 z3="2.923214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.390441"
                                 y3="1.115025"
                                 z3="3.142245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.490655"
                                 y3="1.479919"
                                 z3="-0.782982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.444002"
                                 y3="-0.267427"
                                 z3="-1.035209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.803298"
                                 y3="1.245974"
                                 z3="2.196928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.663697"
                                 y3="0.334095"
                                 z3="3.709076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.822481"
                                 y3="-0.519995"
                                 z3="2.167292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.438912"
                                 y3="2.626361"
                                 z3="0.000958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.665595"
                                 y3="2.95778"
                                 z3="-0.268077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.210738"
                                 y3="3.977439"
                                 z3="0.138313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.42151"
                                 y3="-3.363169"
                                 z3="0.754922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.081969"
                                 y3="-2.635882"
                                 z3="-0.878949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.064447"
                                 y3="-1.590558"
                                 z3="-0.393637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.917769"
                                 y3="2.693626"
                                 z3="0.113931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.240272"
                                 y3="0.591751"
                                 z3="-0.089362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.334346"
                                 y3="2.134638"
                                 z3="-2.348346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.116294"
                                 y3="3.36558"
                                 z3="-2.006404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.760823"
                                 y3="3.853859"
                                 z3="-2.453011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.991798"
                                 y3="-4.04672"
                                 z3="0.944639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.605768"
                                 y3="-3.249345"
                                 z3="-0.573251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.612919"
                                 y3="-4.70671"
                                 z3="-0.581217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                        </bondArray>
                        <formula concise="C17H23NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">314.1849999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H23NO6/c1-4-17(15(19)23-5-2,16(20)24-6-3)12-11-13-9-7-8-10-14(13)18(21)22/h7-10H,4-6,11-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,23,24,10,18,19,21,22,17,20,11,9,14,16,12,13,8,7,3,4,5,6,1,2/E:(2,3)(5,6)(15,16)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:47OOO1O1O1O1NCCCCC3C3C3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s9;s1s3s8;s2s4s8;s11;s10;s7s14;s14;s1;s2;s16;s17;s20s21;s18;s19;s9;s9;s10;s10;s11;s11;s15;s15;s15;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 3.728909 0.000000 2.258868 4.733800 0.000000 3.014890 2.260226 3.867322 0.000000 5.988394 3.779375 5.581587 3.720644 0.000000 7.953463 5.890214 7.267738 5.595088 2.155634 0.000000 6.813159 4.970315 6.073020 4.653545 1.222816 1.221828 0.000000 2.386430 2.386212 2.461230 2.457319 3.949146 5.996040 4.820547 0.000000 3.709375 3.237307 2.846347 3.145108 3.011673 4.844926 3.628095 1.550800 0.000000 3.046675 2.667963 3.343813 3.714094 4.841194 6.916077 5.772374 1.549173 2.520977 0.000000 4.154561 4.016486 3.079114 3.048426 2.758520 4.205828 3.036343 2.583117 1.536233 3.919586 0.000000 1.367539 3.623450 1.209235 2.947021 5.117403 7.013272 5.824678 1.534766 2.516099 2.503231 3.024957 0.000000 2.768745 1.366551 3.579643 1.209737 3.574622 5.661860 4.623913 1.533542 2.476100 2.569961 2.978757 2.519770 0.000000 5.579925 5.234011 4.158105 4.450475 2.862937 3.578008 2.530592 3.895066 2.495219 5.011366 1.499799 4.359264 4.369198 0.000000 2.907106 2.941826 4.046349 4.116445 6.019531 8.157156 7.051295 2.576028 3.910197 1.523019 5.153124 3.058908 3.085129 6.389435 0.000000 6.686865 5.607462 5.483709 5.055073 2.326808 2.307170 1.474615 4.789742 3.365867 5.794394 2.564163 5.528610 4.994376 1.408854 7.190323 0.000000 6.080023 6.381182 4.232759 5.525452 4.249861 4.706146 3.793776 4.669694 3.325203 5.684110 2.499623 4.791855 5.425823 1.409382 7.069758 2.414923 0.000000 1.467529 5.139370 2.723755 4.105699 7.216958 9.065020 7.938734 3.766523 4.917598 4.408580 5.113085 2.431876 4.130383 6.463599 4.135242 7.675744 6.751317 0.000000 4.827553 1.470516 5.996674 2.715113 4.040004 5.921257 5.237440 3.760599 4.436525 4.127465 4.912406 4.890113 2.426550 6.041583 4.217484 6.170596 7.316059 6.120353 0.000000 7.985451 6.971130 6.579437 6.458714 3.537492 2.705113 2.454042 6.098387 4.607721 7.008457 3.851926 6.771649 6.395928 2.453325 8.456144 1.411896 2.793675 8.911295 7.509915 0.000000 7.464699 7.587288 5.560459 6.816465 5.003288 4.910329 4.262857 5.982941 4.556767 6.894167 3.792470 6.164313 6.718804 2.439812 8.330476 2.790246 1.391459 8.110443 8.458221 2.414391 0.000000 8.321396 7.848150 6.611599 7.220319 4.721066 4.085182 3.741623 6.601833 5.091830 7.486524 4.328391 7.039512 7.138810 2.829804 8.960684 2.425775 2.424994 9.101114 8.547171 1.388481 1.404223 0.000000 2.429323 5.617393 3.209792 4.003699 7.171941 8.814044 7.772923 4.372291 5.277495 5.387682 5.024468 3.099952 4.442804 6.319301 5.319754 7.498980 6.605676 1.512971 6.382774 8.702896 7.931225 8.892436 0.000000 5.902768 2.417581 6.644971 3.392205 3.155457 4.757458 4.286710 4.384392 4.550108 4.847429 4.853199 5.675594 3.195942 5.672490 5.301210 5.460796 7.044055 7.225989 1.511570 6.687983 8.017016 7.866320 7.358887 0.000000 4.537859 3.028234 3.937054 3.482856 2.360388 4.257795 3.102237 2.181621 1.113548 2.747032 2.171777 3.478875 2.709049 2.760312 4.157270 3.162308 3.792086 5.852082 4.088931 4.377803 4.831618 5.079736 6.235334 3.929265 0.000000 4.077722 4.147573 2.725909 4.158720 3.851060 5.465585 4.263628 2.177844 1.109900 2.704127 2.174369 2.762387 3.445176 2.691769 4.159431 3.688101 3.069920 5.152595 5.438325 4.708534 4.218991 4.924968 5.646730 5.568051 1.786795 0.000000 4.040373 2.475420 4.278804 4.028029 4.426335 6.468414 5.403500 2.171365 2.694082 1.112455 4.155567 3.461236 2.824882 5.075304 2.157948 5.606892 5.886543 5.452777 3.816746 6.779280 6.989166 7.389590 6.342874 4.306757 2.445981 2.963418 0.000000 3.462617 3.751593 3.191736 4.583804 5.396593 7.348292 6.174755 2.178541 2.742223 1.108711 4.171257 2.717793 3.513101 5.072874 2.169192 5.958502 5.490850 4.632455 5.213754 7.045419 6.630713 7.336947 5.698417 5.834674 3.093671 2.454478 1.779087 0.000000 3.703711 4.539378 2.392038 3.187015 3.817288 5.155879 4.042324 2.791408 2.184157 4.209695 1.114679 2.619588 3.300308 2.154909 5.286077 3.417785 2.628630 4.397435 5.481235 4.567337 3.995683 4.796606 4.168613 5.642418 3.098677 2.568996 4.701477 4.367960 0.000000 4.291655 3.624833 3.750977 2.379585 2.290675 3.806197 2.741615 2.850321 2.186436 4.269225 1.116461 3.429846 2.627015 2.171879 5.337801 2.765721 3.374739 5.284606 4.233276 4.138881 4.554305 4.864382 5.033059 4.095948 2.515472 3.102248 4.412534 4.767334 1.766073 0.000000 2.220913 3.581475 3.632987 4.205602 6.598987 8.720247 7.579171 2.821667 4.267038 2.191366 5.330886 2.715312 3.384082 6.644397 1.098590 7.597772 7.203413 3.218801 4.809774 8.873994 8.515888 9.278675 4.532222 5.996196 4.754425 4.460209 3.093736 2.594735 5.231886 5.547671 0.000000 3.879252 3.773315 4.863657 5.182191 6.788858 8.899859 7.811480 3.523443 4.692379 2.172562 6.049589 4.003364 4.110815 7.182621 1.095445 7.942389 7.800458 4.974518 4.969385 9.145396 8.998365 9.618380 6.265772 6.000479 4.828671 4.779514 2.530739 2.469583 6.224961 6.304226 1.771328 0.000000 3.196624 2.341948 4.683380 3.767590 5.880034 8.033244 7.005068 2.889665 4.264763 2.176323 5.383785 3.554222 2.814693 6.683004 1.100095 7.354640 7.532693 4.459774 3.382716 8.678512 8.807199 9.326472 5.482962 4.613530 4.367272 4.752075 2.476173 3.088469 5.595258 5.340663 1.766322 1.769684 0.000000 5.548234 6.477307 3.502412 5.519302 4.951850 5.676919 4.684592 4.481343 3.370292 5.480235 2.676520 4.277280 5.409262 2.161398 6.773013 3.405489 1.093367 6.053352 7.531886 3.887033 2.156223 3.415304 5.947231 7.473637 4.098051 2.951492 5.876277 5.178394 2.392613 3.664330 6.759655 7.499764 7.334685 0.000000 1.991948 5.351142 3.718790 4.564495 7.893971 9.822560 8.713592 4.364259 5.688601 4.764986 6.013283 3.237882 4.551548 7.416595 4.128791 8.572320 7.784696 1.105338 6.228712 9.850679 9.154606 10.108086 2.199418 7.485795 6.527938 5.970943 5.780684 5.074709 5.388517 6.090848 3.122513 4.868806 4.328601 7.117320 0.000000 2.099699 5.803448 2.490205 4.903565 7.658153 9.462878 8.296775 4.085777 5.078243 4.575754 5.341510 2.617460 4.787808 6.558862 4.417385 7.859209 6.632390 1.103898 6.925003 9.004990 7.938548 9.039597 2.195149 7.964742 6.079695 5.073642 5.674062 4.531060 4.559243 5.723038 3.471300 5.121472 4.971710 5.810579 1.822489 0.000000 5.289067 2.001042 6.650849 3.650042 4.962161 6.831215 6.174519 4.368204 5.186610 4.376010 5.856943 5.490333 3.203952 6.988465 4.173027 7.118578 8.232197 6.573709 1.104239 8.434650 9.374365 9.468524 7.003421 2.199584 4.792336 6.098423 3.985629 5.466148 6.412931 5.265963 4.844517 4.738717 3.199876 8.413529 6.522934 7.369475 0.000000 4.648767 2.109276 6.000076 2.363383 4.478067 6.262980 5.602176 4.052414 4.832386 4.670046 5.051448 4.903925 2.550343 6.274036 4.636555 6.488225 7.523881 5.777631 1.105176 7.855366 8.713457 8.862773 5.843765 2.194129 4.687879 5.877107 4.583627 5.753310 5.450933 4.250467 5.005012 5.496285 3.782185 7.677601 5.845519 6.692340 1.820376 0.000000 8.852805 7.467051 7.577473 7.081860 3.805607 2.380673 2.629137 6.882355 5.422906 7.737850 4.730538 7.679562 7.034842 3.437855 9.168988 2.169444 3.889764 9.836769 7.845101 1.096242 3.415376 2.164552 9.611902 6.844701 5.022918 5.603551 7.386588 7.841442 5.522589 4.848794 9.664049 9.834482 9.310314 4.983126 10.741362 9.988205 8.744873 8.227534 0.000000 8.014938 8.484920 5.955163 7.673146 6.077807 5.975783 5.354453 6.710480 5.354126 7.561402 4.654951 6.716971 7.567125 3.426339 8.972138 3.882049 2.155545 8.525307 9.426017 3.401882 1.091817 2.164125 8.351680 9.053895 5.724749 4.862669 7.735794 7.173296 4.677272 5.486615 9.082488 9.598646 9.536017 2.482342 9.594612 8.229301 10.326626 9.663606 4.316639 0.000000 9.390070 8.892376 7.624325 8.297994 5.659020 4.743155 4.607447 7.668628 6.147996 8.500579 5.417666 8.097917 8.217339 3.919328 9.989628 3.416464 3.410879 10.142314 9.563035 2.153855 2.166407 1.089551 9.917700 8.811900 6.091781 5.923397 8.368549 8.303305 5.859014 5.935449 10.321261 10.610519 10.372438 4.312555 11.161002 10.041728 10.473979 9.896729 2.497523 2.491630 0.000000 2.581149 5.104974 3.716860 3.326042 6.720724 8.354746 7.382462 4.290270 5.229429 5.406352 4.898431 3.323261 3.980686 6.257738 5.312979 7.299216 6.755081 2.168486 5.660693 8.564198 8.090920 8.912240 1.101021 6.635640 6.070216 5.800106 6.246608 5.913118 4.184454 4.665850 4.655014 6.327937 5.260831 6.252322 2.603326 3.097526 6.313775 4.998068 9.393492 8.629755 9.957752 0.000000 2.822848 5.825090 2.765450 4.069408 6.790650 8.280058 7.242805 4.294359 4.893864 5.464467 4.424963 2.993205 4.530158 5.578475 5.690200 6.808551 5.727044 2.172594 6.654135 7.927889 7.007662 8.014951 1.099233 7.445703 5.914154 5.184629 6.390368 5.665726 3.442189 4.549404 5.000671 6.652148 5.952185 5.032479 3.112397 2.484349 7.389491 6.182332 8.872844 7.377356 9.011180 1.765161 0.000000 3.382761 6.631831 4.137485 5.006336 8.223410 9.806457 8.792794 5.450837 6.357836 6.396521 6.056635 4.137690 5.498329 7.297539 6.207524 8.489203 7.494100 2.171871 7.326891 9.654191 8.778288 9.782978 1.095682 8.345078 7.327611 6.681767 7.377995 6.665344 5.147781 6.056048 5.331491 7.097146 6.362515 6.779781 2.528934 2.651948 7.905154 6.712321 10.572043 9.124324 10.781933 1.774418 1.772667 0.000000 6.323447 2.678913 6.897147 4.109002 3.155613 4.720491 4.263541 4.526566 4.541398 4.717730 5.076737 5.963005 3.630941 5.740785 5.280738 5.432455 7.080976 7.725291 2.174839 6.570033 7.970376 7.751852 8.009250 1.097575 3.717524 5.440798 3.960716 5.624233 5.977130 4.501597 6.122530 5.828610 4.684596 7.562428 8.001905 8.364268 2.531153 3.112033 6.670968 9.002518 8.653751 7.385152 8.057005 9.034969 0.000000 5.741560 2.692380 6.188310 3.004728 2.231394 3.814631 3.313500 4.124783 4.016923 4.881561 4.035621 5.348438 3.004266 4.756738 5.566626 4.493990 6.152309 7.015286 2.176337 5.730792 7.091842 6.915984 6.993940 1.104527 3.451618 5.070066 4.442014 5.785183 4.859225 3.194880 6.173004 6.366341 5.030623 6.642568 7.423188 7.714830 3.115349 2.569311 5.910598 8.142517 7.864886 6.291532 6.934901 7.996460 1.757503 0.000000 6.793030 3.389463 7.638039 4.155945 3.881923 5.124499 4.886248 5.433683 5.601251 5.909054 5.769848 6.661505 4.154064 6.523303 6.254616 6.181499 7.919452 8.054513 2.170762 7.336231 8.835949 8.582916 8.087759 1.095601 4.979018 6.633371 5.363626 6.914207 6.537592 4.913682 6.924615 6.929792 5.474034 8.398226 8.255985 8.859187 2.619422 2.556380 7.371079 9.894346 9.486212 7.272558 8.212576 9.022220 1.774715 1.771533 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3252767 0.1682275 0.1294850</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                            size="286">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1683 2.3848 1.2268</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6871</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-120.3240 -140.5515 -143.8700</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.5839 -3.3392 -5.1878</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.5912 -5.6363 -8.9548 -6.5839 -3.3392 -5.1878</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-79.2053 -4.8281 -56.0951 48.3504 45.4270 -19.5929 6.6590 -2.2515 -23.2807 0.5076</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5983.7601 -3431.5239 -1142.1254 -402.6328 -402.6350 -478.3828 -58.2556 -333.4859 3.7949 -1523.9058 -1389.5223 -765.0298 -47.0766 -184.6516 -101.0493</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="3.096183"
                                 y3="1.902741"
                                 z3="0.106551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a2"
                                 x3="2.290993"
                                 y3="-1.79333"
                                 z3="0.806671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a3"
                                 x3="1.010243"
                                 y3="2.844681"
                                 z3="0.515788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.036378"
                                 y3="-0.5460"
                                 z3="-1.14693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.498919"
                                 y3="-2.335113"
                                 z3="-0.172668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.482126"
                                 y3="-2.931576"
                                 z3="-1.112574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.700724"
                                 y3="-2.059052"
                                 z3="-0.567328">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="0.445799"
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                           </atom>
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                                 id="a9"
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                                 z3="1.0062">
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                              </property>
                           </atom>
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                                 y3="0.314005"
                                 z3="2.52503">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-0.84008"
                                 y3="0.419904"
                                 z3="-0.392576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.772997"
                                 y3="1.847412"
                                 z3="0.511801">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.963828"
                                 y3="-0.640917"
                                 z3="0.100044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.355433"
                                 y3="0.441878"
                                 z3="-0.271699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="3.358442"
                                 y3="0.409639"
                                 z3="2.807555">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-3.222648"
                                 y3="-0.68533"
                                 z3="-0.364788">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.989442"
                                 y3="1.697609"
                                 z3="-0.064883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.577172"
                                 y3="3.197456"
                                 z3="-0.474308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.675365"
                                 y3="-3.008079"
                                 z3="0.01351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.63282"
                                 y3="-0.575202"
                                 z3="-0.276662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.388419"
                                 y3="1.825564"
                                 z3="0.050166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.218425"
                                 y3="0.683198"
                                 z3="-0.058942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="3.228626"
                                 y3="3.269479"
                                 z3="-1.96321">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="1.544571"
                                 y3="-4.035567"
                                 z3="0.085301">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-0.433897"
                                 y3="-0.678611"
                                 z3="1.448662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-0.575207"
                                 y3="1.095562"
                                 z3="1.660114">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="1.47368"
                                 y3="-0.662803"
                                 z3="2.883201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.308452"
                                 y3="1.0978"
                                 z3="3.095132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.5225"
                                 y3="1.372237"
                                 z3="-0.851128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a30"
                                 x3="-0.495424"
                                 y3="-0.400336"
                                 z3="-1.040185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="3.776189"
                                 y3="1.389138"
                                 z3="2.519679">
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                              </property>
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                                 y3="0.263906"
                                 z3="3.888088">
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                              </property>
                           </atom>
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                                 id="a33"
                                 x3="3.91237"
                                 y3="-0.372202"
                                 z3="2.261118">
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                              </property>
                           </atom>
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                                 id="a34"
                                 x3="-2.352182"
                                 y3="2.586953"
                                 z3="0.000406">
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                              </property>
                           </atom>
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                                 id="a35"
                                 x3="4.664714"
                                 y3="3.165222"
                                 z3="-0.302684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a36"
                                 x3="3.122479"
                                 y3="4.028718"
                                 z3="0.092992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a37"
                                 x3="3.59848"
                                 y3="-3.36961"
                                 z3="0.496854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.887893"
                                 y3="-2.692546"
                                 z3="-1.022479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a39"
                                 x3="-5.238926"
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                              </property>
                           </atom>
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                                 id="a40"
                                 x3="-4.832636"
                                 y3="2.81291"
                                 z3="0.216284">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a41"
                                 x3="-6.30602"
                                 y3="0.774374"
                                 z3="0.023076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a42"
                                 x3="3.6112"
                                 y3="2.382904"
                                 z3="-2.49608">
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                              </property>
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                                 id="a43"
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                                 z3="-2.108656">
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                              </property>
                           </atom>
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                                 y3="4.173179"
                                 z3="-2.409174">
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                           </atom>
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                              </property>
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                           </atom>
                        </atomArray>
                        <bondArray>
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                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
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                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
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                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                        </bondArray>
                        <formula concise="C17H23NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">314.1849999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H23NO6/c1-4-17(15(19)23-5-2,16(20)24-6-3)12-11-13-9-7-8-10-14(13)18(21)22/h7-10H,4-6,11-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,23,24,10,18,19,21,22,17,20,11,9,14,16,12,13,8,7,3,4,5,6,1,2/E:(2,3)(5,6)(15,16)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:47OOO1O1O1O1NCCCCC3C3C3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s9;s1s3s8;s2s4s8;s11;s10;s7s14;s14;s1;s2;s16;s17;s20s21;s18;s19;s9;s9;s10;s10;s11;s11;s15;s15;s15;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 3.847004 0.000000 2.325053 4.820381 0.000000 2.948005 2.331784 3.913348 0.000000 6.257183 3.951717 5.796562 4.080250 0.000000 8.254153 6.189346 7.496538 6.012157 2.274269 0.000000 7.053655 5.184179 6.244278 5.006535 1.294720 1.291968 0.000000 2.426498 2.424270 2.481992 2.476739 4.184867 6.301839 5.053936 0.000000 3.751665 3.239632 2.849954 3.199445 3.175675 5.086337 3.797588 1.569653 0.000000 3.152194 2.755309 3.337619 3.776133 5.048093 7.221763 5.988815 1.570727 2.527311 0.000000 4.235812 4.017489 3.182509 3.126664 2.841222 4.327958 3.104473 2.643118 1.553936 3.967134 0.000000 1.384959 3.689210 1.255529 2.923898 5.354199 7.286537 6.036485 1.542368 2.536182 2.531748 3.111888 0.000000 2.784325 1.390832 3.637521 1.252684 3.864620 6.031249 4.920826 1.540526 2.505115 2.608897 3.038077 2.529375 0.000000 5.656617 5.267666 4.209675 4.585840 2.907765 3.654682 2.541904 3.963242 2.532147 5.048690 1.520325 4.430951 4.468405 0.000000 3.097347 3.161654 4.086033 4.277739 6.325295 8.562973 7.361913 2.654797 3.966814 1.541668 5.279066 3.138681 3.221682 6.490856 0.000000 6.844552 5.744581 5.581554 5.318694 2.393728 2.381624 1.483421 4.948049 3.484671 5.919454 2.626583 5.669184 5.207453 1.425246 7.387385 0.000000 6.091494 6.389777 4.201241 5.609231 4.300712 4.771766 3.801094 4.682827 3.320993 5.657082 2.521839 4.799565 5.480035 1.421830 7.085577 2.413033 0.000000 1.498344 5.310660 2.773782 4.103649 7.514454 9.370491 8.188499 3.823464 4.966202 4.506397 5.218582 2.459691 4.203079 6.544468 4.311658 7.831065 6.748155 0.000000 4.929696 1.500820 6.105711 2.795847 4.232280 6.260080 5.490023 3.822898 4.476955 4.246408 4.926898 4.963704 2.473303 6.106756 4.466999 6.350182 7.364759 6.289665 0.000000 8.125549 7.113131 6.645881 6.725802 3.595752 2.752334 2.453425 6.245182 4.721334 7.114354 3.922824 6.893854 6.607722 2.494187 8.622214 1.417209 2.812688 9.037477 7.707960 0.000000 7.485213 7.634347 5.513706 6.952365 5.070513 4.980333 4.280170 6.019468 4.583062 6.875794 3.842215 6.178724 6.814474 2.480165 8.343974 2.799250 1.409520 8.099865 8.559351 2.435206 0.000000 8.405200 7.954486 6.618053 7.438200 4.791436 4.146260 3.757288 6.700054 5.169874 7.531133 4.398925 7.110634 7.305020 2.881012 9.047337 2.439168 2.448966 9.157323 8.714511 1.404958 1.416268 0.000000 2.483832 5.846660 3.353671 4.079907 7.547660 9.176647 8.093140 4.506340 5.405353 5.548968 5.209735 3.204186 4.598687 6.483691 5.563788 7.733977 6.688706 1.530850 6.604639 8.912258 8.009866 9.037021 0.000000 6.137708 2.470860 6.914379 3.733276 3.495844 5.284069 4.728114 4.582131 4.753153 4.996184 5.076037 5.902840 3.420474 5.948528 5.519117 5.844060 7.310892 7.534007 1.529569 7.089803 8.339932 8.247768 7.771495 0.000000 4.574507 3.013267 3.920380 3.585658 2.550878 4.574656 3.332917 2.182335 1.104319 2.709492 2.182172 3.482654 2.751232 2.812016 4.172855 3.326525 3.803688 5.900033 4.141690 4.540747 4.885174 5.197990 6.375136 4.128225 0.000000 4.067457 4.158024 2.623462 4.170683 3.997732 5.688217 4.408050 2.162885 1.105723 2.687134 2.177202 2.719920 3.449040 2.707103 4.154601 3.778987 3.027640 5.120154 5.487931 4.796538 4.203025 4.968367 5.685380 5.770787 1.792308 0.000000 4.113918 2.501614 4.256978 4.070900 4.579444 6.758222 5.592970 2.162749 2.676516 1.104984 4.154089 3.466166 2.826073 5.082895 2.169835 5.710117 5.846554 5.531650 3.896087 6.876173 6.970098 7.433183 6.483084 4.382786 2.386840 2.964073 0.000000 3.574287 3.815898 3.129462 4.607281 5.508606 7.542565 6.281147 2.168864 2.683120 1.108244 4.152089 2.729710 3.524657 5.018947 2.181451 5.973395 5.368179 4.721922 5.312540 7.033252 6.500446 7.260868 5.830101 5.955358 2.983669 2.368006 1.780993 0.000000 3.780668 4.548060 2.527024 3.211695 3.893346 5.229775 4.074180 2.835876 2.173098 4.257656 1.103660 2.711580 3.337565 2.135638 5.419803 3.429418 2.609569 4.503413 5.491912 4.584459 3.995394 4.811865 4.348241 5.864642 3.082670 2.526987 4.698014 4.358975 0.000000 4.418010 3.621523 3.901053 2.538234 2.345837 3.915712 2.799693 2.922913 2.186413 4.324680 1.100444 3.550600 2.721382 2.181634 5.505765 2.824027 3.401869 5.463549 4.238455 4.210889 4.615074 4.944049 5.309243 4.317778 2.505111 3.087991 4.397638 4.753864 1.782832 0.000000 2.559176 3.907468 3.712768 4.496189 6.996109 9.194834 7.960529 2.969042 4.368397 2.209512 5.543518 2.873042 3.641484 6.803372 1.103088 7.849031 7.249060 3.503367 5.179595 9.076871 8.541065 9.383535 4.892014 6.350885 4.811184 4.445188 3.105504 2.550638 5.462724 5.841363 0.000000 4.145379 3.910408 4.943724 5.317231 6.975036 9.195106 8.013305 3.584368 4.702380 2.176168 6.127581 4.127305 4.202052 7.218732 1.105588 8.046278 7.767596 5.257137 5.144759 9.212483 8.947239 9.617292 6.585521 6.077388 4.758513 4.754297 2.478859 2.512162 6.340757 6.405184 1.787103 0.000000 3.237852 2.600747 4.670851 3.894142 6.249671 8.521195 7.387732 2.925548 4.327189 2.193356 5.500483 3.544533 2.922202 6.809055 1.103043 7.609330 7.571618 4.509698 3.678284 8.916379 8.866881 9.479872 5.619101 4.874515 4.432156 4.759610 2.533504 3.104332 5.691855 5.507090 1.785417 1.785822 0.000000 5.492185 6.433974 3.411443 5.512824 4.998474 5.741921 4.693524 4.431042 3.315025 5.400365 2.671514 4.222031 5.390455 2.162267 6.725475 3.405717 1.096035 5.979575 7.522019 3.908618 2.174500 3.441388 5.955422 7.684378 4.054771 2.852458 5.788665 5.019476 2.355500 3.668007 6.733382 7.432825 7.287800 0.000000 2.054658 5.608249 3.758696 4.625372 8.262019 10.207735 9.033977 4.460870 5.774133 4.906230 6.152041 3.280554 4.684407 7.529941 4.355820 8.777305 7.797213 1.101472 6.493623 10.021755 9.158515 10.192953 2.197855 7.857302 6.621034 5.965974 5.914925 5.204217 5.515684 6.315389 3.451041 5.219354 4.433111 7.047204 0.000000 2.126183 5.924268 2.458097 4.862620 7.869323 9.670568 8.450246 4.088789 5.060628 4.619908 5.381561 2.598962 4.811238 6.557892 4.530150 7.917856 6.543284 1.104343 7.051436 9.026483 7.827472 8.988119 2.194466 8.217211 6.053478 4.973144 5.702120 4.570976 4.608050 5.830080 3.644658 5.362107 4.969185 5.662083 1.811263 0.000000 5.310586 2.071272 6.731771 3.621459 5.244228 7.274415 6.521504 4.441085 5.286972 4.555661 5.903585 5.527199 3.205513 7.111061 4.436179 7.380757 8.330245 6.638522 1.102936 8.727047 9.538340 9.719670 7.089867 2.198049 4.940393 6.221784 4.187629 5.652701 6.425313 5.285748 5.173884 4.970528 3.492221 8.434304 6.669344 7.424617 0.000000 4.736534 2.123833 6.045883 2.312623 4.482639 6.375138 5.642793 4.037595 4.737296 4.765491 4.897132 4.920185 2.514584 6.154733 4.951174 6.465305 7.398210 5.955478 1.103631 7.848599 8.631836 8.833824 6.045396 2.198954 4.603994 5.791297 4.623223 5.815159 5.308728 4.086731 5.476868 5.769017 4.149163 7.508514 6.163493 6.817235 1.808790 0.000000 9.008210 7.629179 7.651759 7.374998 3.842232 2.394484 2.610375 7.043445 5.543924 7.864132 4.791332 7.812011 7.267191 3.466533 9.361487 2.167006 3.905308 9.980198 8.070156 1.093244 3.439405 2.186128 9.836636 7.264034 5.202888 5.704241 7.507881 7.847271 5.531595 4.909372 9.894591 9.916882 9.588667 5.001142 10.938883 10.023663 9.079672 8.242037 0.000000 7.981643 8.503652 5.850637 7.766851 6.145494 6.048873 5.375417 6.705666 5.352081 7.495181 4.694432 6.682357 7.624589 3.463590 8.920996 3.894533 2.172629 8.446874 9.502374 3.429610 1.095343 2.181801 8.363169 9.358823 5.749641 4.812446 7.678714 6.995879 4.668210 5.542118 9.024668 9.492462 9.528978 2.500062 9.518041 8.048432 10.458776 9.563009 4.352275 0.000000 9.470038 9.006429 7.619491 8.526893 5.728477 4.795638 4.623315 7.766924 6.228423 8.539648 5.493170 8.164605 8.390433 3.975499 10.064204 3.433418 3.443805 10.188043 9.745374 2.170437 2.186991 1.094488 10.053873 9.207127 6.214925 5.968691 8.412463 8.217196 5.879693 6.022748 10.404899 10.591216 10.523258 4.349574 11.232955 9.974580 10.746916 9.881334 2.525730 2.522661 0.000000 2.696198 5.485621 4.006190 3.588697 7.332888 8.970678 7.955592 4.594837 5.561987 5.710356 5.300188 3.565542 4.312446 6.657039 5.664468 7.788321 7.067448 2.179957 6.019678 9.035490 8.413555 9.316165 1.102872 7.220198 6.426249 6.037980 6.540794 6.181892 4.562323 5.170147 5.115919 6.727005 5.505656 6.468076 2.555953 3.106581 6.484538 5.334310 9.885479 8.879200 10.357837 0.000000 2.801473 5.891838 2.896094 3.989341 6.999832 8.467791 7.400027 4.322708 4.918796 5.533363 4.499310 3.029967 4.542233 5.644910 5.844380 6.916969 5.753574 2.182051 6.700255 8.024534 7.034759 8.079553 1.102657 7.702802 5.940357 5.150458 6.423099 5.720447 3.530591 4.684514 5.277654 6.877519 5.992630 5.014434 3.110673 2.512879 7.330355 6.160112 8.970527 7.364954 9.073649 1.791586 0.000000 3.439389 6.919655 4.179688 5.155471 8.615303 10.174155 9.110379 5.565776 6.446499 6.528288 6.214652 4.194470 5.694823 7.413993 6.440850 8.688366 7.494013 2.169602 7.645744 9.811513 8.759288 9.846746 1.105898 8.842143 7.441816 6.646239 7.502126 6.737879 5.288499 6.345041 5.661533 7.413382 6.521060 6.690204 2.532764 2.568485 8.083687 7.049471 10.756004 9.015435 10.829133 1.793865 1.790065 0.000000 6.541219 2.715200 7.188568 4.457347 3.685850 5.482650 4.916582 4.757805 4.849376 4.857664 5.421559 6.205112 3.864780 6.173308 5.405298 6.006188 7.493641 8.000929 2.183280 7.172661 8.454516 8.317932 8.405557 1.103777 4.048348 5.755002 4.049034 5.753647 6.296279 4.829622 6.357180 5.781829 4.844905 7.898461 8.311957 8.593450 2.539908 3.114010 7.307578 9.461141 9.237814 7.948796 8.333575 9.490512 0.000000 6.096947 2.760634 6.564313 3.497540 2.499363 4.228570 3.685335 4.393868 4.254755 5.058263 4.321377 5.683954 3.327389 5.057722 5.836852 4.851020 6.456417 7.457823 2.187742 6.085111 7.430075 7.275098 7.562739 1.102451 3.637808 5.296067 4.497569 5.916690 5.170426 3.497886 6.610074 6.479221 5.338810 6.916316 7.924028 8.087709 3.115842 2.546772 6.246206 8.473618 8.225745 7.059766 7.344085 8.643958 1.788051 0.000000 6.990380 3.430825 7.901066 4.463484 4.255708 5.735168 5.389419 5.616662 5.813002 6.051415 6.005779 6.868145 4.348219 6.838932 6.456803 6.625282 8.230526 8.331160 2.165165 7.819983 9.222121 9.044695 8.471720 1.106223 5.204345 6.849084 5.448773 7.035742 6.764161 5.151112 7.265990 6.997067 5.712467 8.640549 8.594016 9.087425 2.546827 2.551581 7.889868 10.263381 9.973072 7.814906 8.444316 9.510815 1.790116 1.792236 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3049771 0.1602190 0.1231103</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= 277 277 278 279 279 MxSgAt= 47 MxSgA2= 47.</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 18145 NPrTT= 92379 LenC2= 15656 LenP2D= 48221.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 286 RedAO= T EigKep= 6.74D-04 NBF= 286</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 278 278 278 278 278 MxSgAt= 47 MxSgA2= 47.</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">-1165.49785929336</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.60486578124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107006487880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.21765677683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.387209004411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.83321493660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.615558159769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.54644015664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.286774779962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.08873611103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.542295954389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.13701069388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048274582854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.14769302734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010682333457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.15036287784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002669850503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.15065803643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000295158593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.15069278594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034749503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.15085106331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000158277369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.15079062265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000060440654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.15085541361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064790962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.15085866920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003255587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.15085937732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000708123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.15085943848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.15085945298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.15085945367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.15085945372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.15085945375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-1166.15085945</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.162135401021e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.190291822645e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.629982925396e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=854289633.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267464 IEndB=      267464 NGot=   939524096 MDV=    97054272</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    97054272 LenY=    96972035</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41041 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-6.61981989e-02 9.38249310e-01 4.82679413e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009542476 -0.014733215 -0.000021572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000435840 -0.003201907 0.016088719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044239538 0.053119758 -0.000544338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000952199 0.008193883 -0.066822954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.087330207 -0.011042046 0.028220066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.055935862 -0.067940205 -0.036599427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031086938 0.062414260 0.005202434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006027391 0.001775343 0.001492336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003534255 -0.003842766 0.006849531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001761854 -0.004487407 0.008361079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010876938 0.000244898 -0.017596496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027376026 -0.046148399 0.002722466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001508482 0.005643510 0.051964001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010771535 -0.000678628 -0.003231332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011954902 -0.000156473 0.003343282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013652340 0.010361148 0.002125565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005086067 0.004521330 0.000670909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010353266 0.001607865 0.005068400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010169643 -0.004037624 0.002886318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001335777 -0.017041595 -0.001901152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009194186 0.009636787 0.002147254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009632176 0.003967687 0.000692216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004708150 -0.000208745 -0.010651464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011288458 -0.002803412 -0.005624754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002606223 0.005118854 -0.001815021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002674666 0.000400174 -0.001969942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000365466 0.003856735 -0.002762622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000959301 0.001002662 -0.002140757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005471944 -0.003550621 0.006079170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003527348 0.005140062 0.007286950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000242861 0.001786883 0.001052119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000468133 -0.000571804 0.007155627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000111313 -0.001099401 -0.000122110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002078062 0.000232119 -0.000865692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000657498 0.006721270 -0.003411615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001480014 0.002137403 -0.001478424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000559722 -0.004931521 -0.005112926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000313166 -0.001547532 0.000416784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001736859 0.000913505 0.000045396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001109999 0.002341539 0.000248726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003417162 -0.000528075 0.000203363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002795226 -0.002244655 0.000875902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002623699 0.001636103 0.001294936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003874088 0.005006994 -0.001673911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000844588 -0.001036414 0.004843254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003621111 -0.000523072 -0.000218379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003659831 -0.005425257 -0.002771914</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.087330207</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017063647</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">-1166.18081403722</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.18082424356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010206336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.18082398750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000256057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.18082422991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000242412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.18082429411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.18082431188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.18082431340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.18082431363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.18082431352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000109</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">-1166.18082431</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.160675077622e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.087150696029e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.579437570121e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=854289633.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267464 IEndB=      267464 NGot=   939524096 MDV=    97054272</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    97054272 LenY=    96972035</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41041 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="286">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286</array>
                     <array dataType="xsd:string" dictRef="x:label" size="286">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="286">-18.807264 -18.802629 -18.800964 -18.800385 -18.763960 -18.756886 -14.210828 -10.032147 -10.027537 -9.975411 -9.958162 -9.950473 -9.948924 -9.946161 -9.935471 -9.933400 -9.930739 -9.926115 -9.908203 -9.905287 -9.903018 -9.892121 -9.883980 -9.878961 -1.109256 -1.012499 -1.002683 -0.952684 -0.932923 -0.927059 -0.816620 -0.765429 -0.739321 -0.726439 -0.700858 -0.692544 -0.677702 -0.650561 -0.630608 -0.599744 -0.589470 -0.569425 -0.552962 -0.548058 -0.530727 -0.515074 -0.490963 -0.487310 -0.472620 -0.469272 -0.454843 -0.448962 -0.434192 -0.430500 -0.421410 -0.419625 -0.410779 -0.408432 -0.403254 -0.396419 -0.383672 -0.381878 -0.381311 -0.370299 -0.364440 -0.354034 -0.351405 -0.345865 -0.345462 -0.340224 -0.338254 -0.328577 -0.327785 -0.320097 -0.316424 -0.308012 -0.307559 -0.297381 -0.295950 -0.288752 -0.281954 -0.268044 -0.260080 -0.259017 -0.255425 -0.248697 -0.242771 -0.234214 -0.231778 -0.224482 -0.136265 -0.061182 -0.052808 -0.050812 -0.044144 0.046124 0.053822 0.055058 0.070798 0.082804 0.087903 0.095658 0.098446 0.103877 0.110965 0.113251 0.118701 0.119291 0.125313 0.132378 0.135608 0.141653 0.145000 0.147988 0.152663 0.158628 0.161540 0.165305 0.168275 0.170180 0.171805 0.179470 0.180052 0.182532 0.189532 0.190660 0.196275 0.199478 0.200701 0.203345 0.207377 0.211935 0.221072 0.224955 0.231329 0.241192 0.244900 0.251003 0.257123 0.260285 0.263066 0.266554 0.271116 0.277001 0.281096 0.282494 0.283604 0.295106 0.297534 0.308112 0.310239 0.317141 0.321962 0.324753 0.330157 0.337945 0.340984 0.349026 0.351170 0.358534 0.360340 0.368240 0.372618 0.379270 0.385080 0.389591 0.396099 0.403056 0.406621 0.415086 0.431431 0.438801 0.447328 0.459686 0.469390 0.479414 0.482562 0.486358 0.492764 0.499652 0.501434 0.524035 0.529462 0.547742 0.553083 0.559322 0.565901 0.573722 0.585189 0.594566 0.601435 0.610780 0.624139 0.643653 0.660561 0.669824 0.690746 0.695789 0.713505 0.724768 0.737681 0.743520 0.770470 0.781530 0.792185 0.796050 0.823388 0.837423 0.845119 0.860729 0.864017 0.871855 0.881578 0.894461 0.910364 0.913113 0.919863 0.926528 0.942594 0.949198 0.963522 0.974049 0.981369 0.982886 1.009135 1.019775 1.022790 1.033923 1.059879 1.071195 1.088504 1.093020 1.095261 1.100175 1.109613 1.118600 1.133919 1.143950 1.149880 1.165604 1.171014 1.176884 1.198742 1.204439 1.218110 1.268386 1.270609 1.283320 1.303485 1.344035 1.355934 1.373870 1.397907 1.446374 1.470008 1.493163 1.605296 1.692995 1.712946 1.770969 1.807700 1.833234 22.299822 22.410750 22.487608 22.505703 22.511461 22.521038 22.556208 22.583378 22.615345 22.629942 22.640455 22.652062 22.661297 22.677150 22.702815 22.710881 22.756173 31.341839 41.456016 41.507894 41.519778 41.557490 41.584287 41.601603</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="286">29.115031 29.115511 29.116271 29.116805 29.116689 29.116414 22.046933 15.956080 15.956042 15.953662 15.959570 15.959334 15.955094 15.956409 15.953900 15.955517 15.955610 15.954267 15.956603 15.957577 15.955482 15.956738 15.956501 15.956868 2.494492 2.460756 2.507879 2.822461 2.809439 2.813706 1.573319 1.457984 1.814857 1.541314 1.544248 1.543614 1.491222 1.709073 1.762782 1.596915 1.575317 1.499294 1.523927 1.441130 1.775596 1.612310 1.873863 1.714505 1.472518 1.607536 1.768014 1.784028 1.383989 1.564706 1.414355 1.686002 1.446702 1.591910 1.546241 1.466950 1.466163 1.275057 1.476544 1.297777 1.405755 1.289589 1.346705 1.301012 1.278114 1.346724 1.366094 1.470206 1.413255 1.371608 1.252170 1.228763 1.243743 1.407937 1.313104 1.848263 1.856235 2.393457 1.569657 2.278239 2.250238 2.348917 1.358026 2.415653 2.384645 2.392030 2.514397 1.458575 2.301110 1.810304 2.237952 2.098703 2.349592 2.605198 1.756637 1.435073 1.296093 1.224848 1.143215 1.211509 1.721970 1.243203 1.297263 1.183950 1.361553 1.427687 1.379573 1.467896 1.688982 1.294483 1.568456 1.345731 1.240001 1.392349 1.034022 1.179483 1.543948 1.389686 1.252872 1.274900 1.387228 1.417917 1.281264 1.614265 1.777705 1.585939 1.369236 1.830555 1.739534 1.805964 1.513707 1.407148 1.337132 1.367782 1.601656 1.585834 1.642733 1.619052 1.610156 1.491100 1.583181 1.602299 1.664074 1.659924 1.452906 1.972055 1.542957 1.734479 1.798800 1.803273 2.042656 1.814475 1.715036 1.878980 1.947417 1.748421 1.798577 1.928234 1.776829 1.697221 2.159088 1.973573 2.035701 2.104047 2.165684 2.175568 2.116053 2.283749 2.354276 2.090946 2.190204 2.286631 2.152328 2.266873 2.491267 1.999203 2.376364 2.212147 2.529549 2.116386 1.941676 2.305356 2.138481 2.126575 2.194186 2.672843 2.484397 2.301842 2.182560 2.328320 2.073927 2.505859 2.348787 2.411094 2.465582 2.429366 2.444698 2.356876 2.570864 2.543921 2.547258 2.669117 2.607799 2.591366 2.741115 2.717710 2.646623 2.874797 2.701909 2.740356 2.775432 2.820156 2.881670 2.855809 2.946692 2.856646 2.823506 2.938479 2.869327 2.901567 3.017693 2.970788 2.788422 2.741922 2.941291 2.652126 2.581595 2.626333 2.703400 2.643404 2.622468 2.687278 2.685905 2.957660 2.714884 2.940940 2.811091 2.794195 2.873283 2.742887 2.848681 3.055296 2.918077 2.826444 2.820612 3.208722 3.507389 2.996690 3.158773 3.043054 3.145779 3.466052 4.601603 5.038205 5.023757 5.331513 5.472418 5.437118 57.407891 57.401714 57.405112 57.404728 57.400257 57.411005 57.403002 57.408103 57.381341 57.381497 57.405840 57.404146 57.397691 57.389829 57.391217 57.388766 57.382801 80.066969 105.851353 105.849244 105.848269 105.838776 105.836950 105.837411</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.160675077622D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12685S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Dec  5 23:46:49 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.264046 -0.263989 -0.207154 -0.214359 -0.186433 -0.179180 0.024936 0.138649 -0.482107 -0.401608 -0.614652 0.189692 0.207972 0.452964 -0.739227 0.132356 -0.389544 -0.266540 -0.267674 -0.369941 -0.230809 -0.219659 -0.683738 -0.678806 0.256898 0.241432 0.229036 0.208898 0.254066 0.271305 0.243540 0.207362 0.249333 0.270326 0.219059 0.229840 0.215283 0.232261 0.274604 0.238270 0.242673 0.249564 0.245920 0.220774 0.221698 0.279280 0.211478</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="85">-18.75689 -14.21083 -10.03215 -10.02754 -9.97541 -9.95816 -9.95047 -9.94892 -9.94616 -9.93547 -9.93340 -9.93074 -9.92611 -9.90820 -9.90529 -9.90302 -9.89212 -9.88398 -9.87896 -1.10926 -1.01250 -1.00268 -0.95268 -0.93292 -0.92706 -0.81662 -0.76543 -0.73932 -0.72644 -0.70086 -0.69254 -0.67770 -0.65056 -0.63061 -0.59974 -0.58947 -0.56942 -0.55296 -0.54806 -0.53073 -0.51507 -0.49096 -0.48731 -0.47262 -0.46927 -0.45484 -0.44896 -0.43419 -0.43050 -0.42141 -0.41963 -0.41078 -0.40843 -0.40325 -0.39642 -0.38367 -0.38188 -0.38131 -0.37030 -0.36444 -0.35403 -0.35140 -0.34586 -0.34546 -0.34022 -0.33825 -0.32858 -0.32778 -0.32010 -0.31642 -0.30801 -0.30756 -0.29738 -0.29595 -0.28875 -0.28195 -0.26804 -0.26008 -0.25902 -0.25542 -0.24870 -0.24277 -0.23421 -0.23178 -0.22448</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="196">-0.13627 -0.06118 -0.05281 -0.05081 -0.04414 0.04612 0.05382 0.05506 0.07080 0.08280 0.08790 0.09566 0.09845 0.10388 0.11096 0.11325 0.11870 0.11929 0.12531 0.13238 0.13561 0.14165 0.14500 0.14799 0.15266 0.15863 0.16154 0.16530 0.16828 0.17018 0.17181 0.17947 0.18005 0.18253 0.18953 0.19066 0.19628 0.19948 0.20070 0.20334 0.20738 0.21193 0.22107 0.22495 0.23133 0.24119 0.24490 0.25100 0.25712 0.26028 0.26307 0.26655 0.27112 0.27700 0.28110 0.28249 0.28360 0.29511 0.29753 0.30811 0.31024 0.31714 0.32196 0.32475 0.33016 0.33795 0.34098 0.34903 0.35117 0.35853 0.36034 0.36824 0.37262 0.37927 0.38508 0.38959 0.39610 0.40306 0.40662 0.41509 0.43143 0.43880 0.44733 0.45969 0.46939 0.47941 0.48256 0.48636 0.49276 0.49965 0.50143 0.52403 0.52946 0.54774 0.55308 0.55932 0.56590 0.57372 0.58519 0.59457 0.60143 0.61078 0.62414 0.64365 0.66056 0.66982 0.69075 0.69579 0.71351 0.72477 0.73768 0.74352 0.77047 0.78153 0.79218 0.79605 0.82339 0.83742 0.84512 0.86073 0.86402 0.87186 0.88158 0.89446 0.91036 0.91311 0.91986 0.92653 0.94259 0.94920 0.96352 0.97405 0.98137 0.98289 1.00914 1.01978 1.02279 1.03392 1.05988 1.07120 1.08850 1.09302 1.09526 1.10018 1.10961 1.11860 1.13392 1.14395 1.14988 1.16560 1.17101 1.17688 1.19874 1.20444 1.21811 1.26839 1.27061 1.28332 1.30348 1.34403 1.35593 1.37387 1.39791 1.44637 1.47001 1.49316 1.60530 1.69300 1.71295 1.77097 1.80770 1.83323 22.29982 22.41075 22.48761 22.50570 22.51146 22.52104 22.55621 22.58338 22.61535 22.62994 22.64046 22.65206 22.66130 22.67715 22.70282 22.71088 22.75617 31.34184 41.45602 41.50789 41.51978 41.55749 41.58429 41.60160</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="286">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H23NO6/c1-4-17(15(19)23-5-2,16(20)24-6-3)12-11-13-9-7-8-10-14(13)18(21)22/h7-10H,4-6,11-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,23,24,10,18,19,21,22,17,20,11,9,14,16,12,13,8,7,3,4,5,6,1,2/E:(2,3)(5,6)(15,16)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:47OOO1O1O1O1NCCCCC3C3C3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s9;s1s3s8;s2s4s8;s11;s10;s7s14;s14;s1;s2;s16;s17;s20s21;s18;s19;s9;s9;s10;s10;s11;s11;s15;s15;s15;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000220381</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H23NO6)]</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="3.09618"
                        y3="1.90274"
                        z3="0.10655"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.29099"
                        y3="-1.79333"
                        z3="0.80667"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.01024"
                        y3="2.84468"
                        z3="0.51579"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.03638"
                        y3="-0.5460"
                        z3="-1.14693"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.49892"
                        y3="-2.33511"
                        z3="-0.17267"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.48213"
                        y3="-2.93158"
                        z3="-1.11257"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.70072"
                        y3="-2.05905"
                        z3="-0.56733"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.38859"
                        y3="0.4458"
                        z3="1.02814"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.17406"
                        y3="0.29926"
                        z3="1.0062"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.8459"
                        y3="0.31401"
                        z3="2.52503"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.84008"
                        y3="0.4199"
                        z3="-0.39258"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.7730"
                        y3="1.84741"
                        z3="0.5118"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.96383"
                        y3="-0.64092"
                        z3="0.10004"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.35543"
                        y3="0.44188"
                        z3="-0.2717"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.35844"
                        y3="0.40964"
                        z3="2.80756"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.22265"
                        y3="-0.68533"
                        z3="-0.36479"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.98944"
                        y3="1.69761"
                        z3="-0.06488"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.57717"
                        y3="3.19746"
                        z3="-0.47431"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.67537"
                        y3="-3.00808"
                        z3="0.01351"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.63282"
                        y3="-0.5752"
                        z3="-0.27666"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.38842"
                        y3="1.82556"
                        z3="0.05017"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.21842"
                        y3="0.6832"
                        z3="-0.05894"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.22863"
                        y3="3.26948"
                        z3="-1.96321"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.54457"
                        y3="-4.03557"
                        z3="0.0853"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.4339"
                        y3="-0.67861"
                        z3="1.44866"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.57521"
                        y3="1.09556"
                        z3="1.66011"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.47368"
                        y3="-0.6628"
                        z3="2.8832"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.30845"
                        y3="1.0978"
                        z3="3.09513"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.5225"
                        y3="1.37224"
                        z3="-0.85113"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.49542"
                        y3="-0.40034"
                        z3="-1.04018"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.77619"
                        y3="1.38914"
                        z3="2.51968"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.54157"
                        y3="0.26391"
                        z3="3.88809"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.91237"
                        y3="-0.3722"
                        z3="2.26112"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.35218"
                        y3="2.58695"
                        z3="0.00041"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.66471"
                        y3="3.16522"
                        z3="-0.30268"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.12248"
                        y3="4.02872"
                        z3="0.09299"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.59848"
                        y3="-3.36961"
                        z3="0.49685"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.88789"
                        y3="-2.69255"
                        z3="-1.02248"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.23893"
                        y3="-1.47926"
                        z3="-0.3791"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.83264"
                        y3="2.81291"
                        z3="0.21628"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.30602"
                        y3="0.77437"
                        z3="0.02308"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.6112"
                        y3="2.3829"
                        z3="-2.49608"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.13698"
                        y3="3.32438"
                        z3="-2.10866"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.68409"
                        y3="4.17318"
                        z3="-2.40917"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.3263"
                        y3="-4.31047"
                        z3="1.13178"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.61879"
                        y3="-3.64771"
                        z3="-0.37066"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.8453"
                        y3="-4.95169"
                        z3="-0.45693"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
               </bondArray>
               <formula concise="C17H23NO6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">314.1849999999998</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/C17H23NO6/c1-4-17(15(19)23-5-2,16(20)24-6-3)12-11-13-9-7-8-10-14(13)18(21)22/h7-10H,4-6,11-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,23,24,10,18,19,21,22,17,20,11,9,14,16,12,13,8,7,3,4,5,6,1,2/E:(2,3)(5,6)(15,16)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:47OOO1O1O1O1NCCCCC3C3C3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s9;s1s3s8;s2s4s8;s11;s10;s7s14;s14;s1;s2;s16;s17;s20s21;s18;s19;s9;s9;s10;s10;s11;s11;s15;s15;s15;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/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-6184.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=000220381-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">000220381</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000242 0.000057 0.103901 0.025206</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">-1.304120e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2180.8572280717</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">286</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">668</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">286</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">90</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">90</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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="3.096183"
                                 y3="1.902741"
                                 z3="0.106551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.290993"
                                 y3="-1.79333"
                                 z3="0.806671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.010243"
                                 y3="2.844681"
                                 z3="0.515788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.036378"
                                 y3="-0.5460"
                                 z3="-1.14693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.498919"
                                 y3="-2.335113"
                                 z3="-0.172668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.482126"
                                 y3="-2.931576"
                                 z3="-1.112574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.700724"
                                 y3="-2.059052"
                                 z3="-0.567328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.388587"
                                 y3="0.445799"
                                 z3="1.028142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.174056"
                                 y3="0.29926"
                                 z3="1.0062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.845904"
                                 y3="0.314005"
                                 z3="2.52503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.84008"
                                 y3="0.419904"
                                 z3="-0.392576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.772997"
                                 y3="1.847412"
                                 z3="0.511801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.963828"
                                 y3="-0.640917"
                                 z3="0.100044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.355433"
                                 y3="0.441878"
                                 z3="-0.271699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.358442"
                                 y3="0.409639"
                                 z3="2.807555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.222648"
                                 y3="-0.68533"
                                 z3="-0.364788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.989442"
                                 y3="1.697609"
                                 z3="-0.064883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.577172"
                                 y3="3.197456"
                                 z3="-0.474308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.675365"
                                 y3="-3.008079"
                                 z3="0.01351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.63282"
                                 y3="-0.575202"
                                 z3="-0.276662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.388419"
                                 y3="1.825564"
                                 z3="0.050166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.218425"
                                 y3="0.683198"
                                 z3="-0.058942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.228626"
                                 y3="3.269479"
                                 z3="-1.96321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.544571"
                                 y3="-4.035567"
                                 z3="0.085301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.433897"
                                 y3="-0.678611"
                                 z3="1.448662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.575207"
                                 y3="1.095562"
                                 z3="1.660114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.47368"
                                 y3="-0.662803"
                                 z3="2.883201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.308452"
                                 y3="1.0978"
                                 z3="3.095132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.5225"
                                 y3="1.372237"
                                 z3="-0.851128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.495424"
                                 y3="-0.400336"
                                 z3="-1.040185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.776189"
                                 y3="1.389138"
                                 z3="2.519679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.541566"
                                 y3="0.263906"
                                 z3="3.888088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.91237"
                                 y3="-0.372202"
                                 z3="2.261118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.352182"
                                 y3="2.586953"
                                 z3="0.000406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.664714"
                                 y3="3.165222"
                                 z3="-0.302684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.122479"
                                 y3="4.028718"
                                 z3="0.092992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.59848"
                                 y3="-3.36961"
                                 z3="0.496854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.887893"
                                 y3="-2.692546"
                                 z3="-1.022479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.238926"
                                 y3="-1.479263"
                                 z3="-0.379096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.832636"
                                 y3="2.81291"
                                 z3="0.216284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.30602"
                                 y3="0.774374"
                                 z3="0.023076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.6112"
                                 y3="2.382904"
                                 z3="-2.49608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.136983"
                                 y3="3.324375"
                                 z3="-2.108656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.684094"
                                 y3="4.173179"
                                 z3="-2.409174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.326303"
                                 y3="-4.310469"
                                 z3="1.131777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.61879"
                                 y3="-3.647714"
                                 z3="-0.370657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.845298"
                                 y3="-4.951687"
                                 z3="-0.456933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                        </bondArray>
                        <formula concise="C17H23NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">314.1849999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H23NO6/c1-4-17(15(19)23-5-2,16(20)24-6-3)12-11-13-9-7-8-10-14(13)18(21)22/h7-10H,4-6,11-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,23,24,10,18,19,21,22,17,20,11,9,14,16,12,13,8,7,3,4,5,6,1,2/E:(2,3)(5,6)(15,16)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:47OOO1O1O1O1NCCCCC3C3C3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s9;s1s3s8;s2s4s8;s11;s10;s7s14;s14;s1;s2;s16;s17;s20s21;s18;s19;s9;s9;s10;s10;s11;s11;s15;s15;s15;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 3.847004 0.000000 2.325053 4.820382 0.000000 2.948005 2.331784 3.913349 0.000000 6.257182 3.951717 5.796562 4.080250 0.000000 8.254153 6.189346 7.496538 6.012158 2.274269 0.000000 7.053655 5.184180 6.244278 5.006536 1.294721 1.291968 0.000000 2.426498 2.424270 2.481992 2.476739 4.184866 6.301839 5.053936 0.000000 3.751664 3.239631 2.849954 3.199446 3.175675 5.086338 3.797588 1.569652 0.000000 3.152193 2.755308 3.337619 3.776133 5.048093 7.221763 5.988815 1.570727 2.527311 0.000000 4.235812 4.017489 3.182509 3.126665 2.841223 4.327958 3.104474 2.643117 1.553936 3.967134 0.000000 1.384959 3.689210 1.255530 2.923898 5.354199 7.286538 6.036486 1.542368 2.536182 2.531747 3.111888 0.000000 2.784325 1.390832 3.637521 1.252684 3.864620 6.031250 4.920827 1.540526 2.505115 2.608896 3.038078 2.529376 0.000000 5.656617 5.267667 4.209676 4.585841 2.907766 3.654682 2.541903 3.963242 2.532148 5.048691 1.520325 4.430952 4.468406 0.000000 3.097347 3.161654 4.086033 4.277739 6.325294 8.562973 7.361913 2.654797 3.966813 1.541667 5.279065 3.138680 3.221682 6.490856 0.000000 6.844552 5.744582 5.581555 5.318695 2.393728 2.381624 1.483421 4.948050 3.484672 5.919454 2.626584 5.669185 5.207454 1.425246 7.387385 0.000000 6.091494 6.389777 4.201242 5.609231 4.300712 4.771766 3.801093 4.682827 3.320993 5.657082 2.521839 4.799566 5.480035 1.421830 7.085577 2.413033 0.000000 1.498344 5.310660 2.773782 4.103648 7.514453 9.370491 8.188498 3.823464 4.966201 4.506396 5.218581 2.459690 4.203078 6.544468 4.311658 7.831065 6.748155 0.000000 4.929695 1.500820 6.105712 2.795847 4.232280 6.260081 5.490023 3.822898 4.476955 4.246408 4.926898 4.963704 2.473303 6.106757 4.466999 6.350183 7.364760 6.289665 0.000000 8.125549 7.113131 6.645881 6.725803 3.595753 2.752334 2.453425 6.245182 4.721334 7.114354 3.922824 6.893854 6.607722 2.494187 8.622214 1.417208 2.812688 9.037476 7.707961 0.000000 7.485212 7.634346 5.513706 6.952364 5.070513 4.980333 4.280170 6.019467 4.583062 6.875794 3.842214 6.178724 6.814474 2.480165 8.343973 2.799249 1.409520 8.099864 8.559351 2.435205 0.000000 8.405200 7.954485 6.618053 7.438200 4.791436 4.146259 3.757288 6.700054 5.169874 7.531133 4.398925 7.110635 7.305020 2.881011 9.047336 2.439167 2.448965 9.157322 8.714511 1.404958 1.416268 0.000000 2.483833 5.846660 3.353671 4.079908 7.547660 9.176647 8.093140 4.506340 5.405353 5.548968 5.209735 3.204186 4.598688 6.483691 5.563788 7.733977 6.688706 1.530850 6.604639 8.912258 8.009866 9.037021 0.000000 6.137707 2.470860 6.914379 3.733275 3.495844 5.284069 4.728114 4.582131 4.753153 4.996184 5.076037 5.902840 3.420474 5.948529 5.519117 5.844061 7.310892 7.534006 1.529569 7.089803 8.339932 8.247767 7.771495 0.000000 4.574506 3.013267 3.920380 3.585658 2.550879 4.574656 3.332917 2.182334 1.104320 2.709492 2.182173 3.482654 2.751232 2.812017 4.172854 3.326526 3.803689 5.900033 4.141690 4.540748 4.885174 5.197990 6.375136 4.128225 0.000000 4.067456 4.158024 2.623462 4.170683 3.997732 5.688217 4.408051 2.162884 1.105723 2.687134 2.177202 2.719920 3.449040 2.707103 4.154601 3.778988 3.027640 5.120153 5.487932 4.796538 4.203025 4.968367 5.685379 5.770787 1.792309 0.000000 4.113918 2.501613 4.256978 4.070900 4.579443 6.758222 5.592970 2.162749 2.676515 1.104985 4.154089 3.466166 2.826073 5.082895 2.169835 5.710117 5.846555 5.531649 3.896087 6.876173 6.970098 7.433182 6.483084 4.382785 2.386839 2.964073 0.000000 3.574287 3.815897 3.129463 4.607282 5.508606 7.542566 6.281148 2.168865 2.683120 1.108244 4.152089 2.729710 3.524657 5.018948 2.181450 5.973397 5.368180 4.721922 5.312541 7.033253 6.500446 7.260868 5.830101 5.955358 2.983669 2.368006 1.780994 0.000000 3.780668 4.548061 2.527024 3.211696 3.893346 5.229775 4.074180 2.835877 2.173099 4.257656 1.103660 2.711581 3.337566 2.135638 5.419803 3.429418 2.609569 4.503413 5.491913 4.584459 3.995393 4.811865 4.348241 5.864642 3.082671 2.526987 4.698014 4.358976 0.000000 4.418010 3.621523 3.901054 2.538234 2.345837 3.915713 2.799693 2.922913 2.186413 4.324680 1.100445 3.550601 2.721382 2.181634 5.505765 2.824028 3.401869 5.463549 4.238455 4.210890 4.615074 4.944049 5.309243 4.317778 2.505111 3.087991 4.397638 4.753864 1.782832 0.000000 2.559176 3.907468 3.712767 4.496190 6.996109 9.194834 7.960529 2.969043 4.368397 2.209511 5.543517 2.873041 3.641484 6.803373 1.103088 7.849031 7.249060 3.503367 5.179596 9.076871 8.541065 9.383534 4.892014 6.350885 4.811184 4.445187 3.105504 2.550637 5.462724 5.841363 0.000000 4.145379 3.910407 4.943724 5.317231 6.975036 9.195106 8.013305 3.584368 4.702380 2.176168 6.127580 4.127304 4.202052 7.218733 1.105588 8.046278 7.767596 5.257136 5.144759 9.212482 8.947239 9.617291 6.585521 6.077388 4.758513 4.754297 2.478859 2.512162 6.340757 6.405184 1.787103 0.000000 3.237852 2.600747 4.670852 3.894142 6.249671 8.521195 7.387732 2.925549 4.327188 2.193356 5.500482 3.544533 2.922202 6.809056 1.103044 7.609331 7.571619 4.509697 3.678284 8.916379 8.866881 9.479872 5.619101 4.874515 4.432156 4.759610 2.533505 3.104332 5.691855 5.507090 1.785418 1.785822 0.000000 5.492185 6.433974 3.411443 5.512824 4.998474 5.741921 4.693524 4.431042 3.315025 5.400365 2.671514 4.222031 5.390456 2.162267 6.725475 3.405718 1.096036 5.979574 7.522020 3.908619 2.174500 3.441388 5.955422 7.684378 4.054771 2.852458 5.788665 5.019477 2.355500 3.668007 6.733382 7.432825 7.287800 0.000000 2.054658 5.608249 3.758697 4.625372 8.262019 10.207736 9.033978 4.460871 5.774133 4.906230 6.152041 3.280554 4.684407 7.529942 4.355820 8.777305 7.797214 1.101472 6.493623 10.021756 9.158515 10.192953 2.197855 7.857302 6.621035 5.965974 5.914925 5.204218 5.515684 6.315389 3.451041 5.219355 4.433111 7.047204 0.000000 2.126183 5.924268 2.458097 4.862619 7.869323 9.670568 8.450246 4.088789 5.060627 4.619907 5.381560 2.598961 4.811238 6.557891 4.530151 7.917856 6.543284 1.104342 7.051435 9.026482 7.827472 8.988118 2.194465 8.217210 6.053478 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10.829132 1.793865 1.790065 0.000000 6.541219 2.715200 7.188568 4.457347 3.685850 5.482650 4.916582 4.757805 4.849376 4.857664 5.421558 6.205111 3.864780 6.173308 5.405297 6.006188 7.493641 8.000929 2.183279 7.172661 8.454515 8.317932 8.405557 1.103777 4.048347 5.755002 4.049034 5.753647 6.296279 4.829622 6.357180 5.781829 4.844905 7.898461 8.311957 8.593449 2.539908 3.114010 7.307578 9.461141 9.237814 7.948795 8.333574 9.490511 0.000000 6.096946 2.760635 6.564314 3.497540 2.499362 4.228570 3.685336 4.393868 4.254755 5.058263 4.321377 5.683954 3.327389 5.057723 5.836852 4.851020 6.456416 7.457823 2.187743 6.085111 7.430074 7.275098 7.562739 1.102451 3.637808 5.296067 4.497569 5.916691 5.170426 3.497886 6.610075 6.479221 5.338810 6.916317 7.924028 8.087709 3.115842 2.546772 6.246206 8.473618 8.225745 7.059766 7.344084 8.643958 1.788051 0.000000 6.990380 3.430825 7.901067 4.463484 4.255708 5.735169 5.389419 5.616662 5.813002 6.051414 6.005779 6.868145 4.348219 6.838932 6.456803 6.625283 8.230526 8.331160 2.165165 7.819983 9.222121 9.044695 8.471720 1.106223 5.204344 6.849084 5.448772 7.035742 6.764161 5.151112 7.265991 6.997067 5.712466 8.640549 8.594016 9.087424 2.546826 2.551581 7.889868 10.263381 9.973072 7.814906 8.444316 9.510815 1.790116 1.792236 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H23NO6</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="-3.354725"
                                 y3="-1.13557"
                                 z3="-0.282638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.778483"
                                 y3="2.314306"
                                 z3="0.360215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.600763"
                                 y3="-2.502666"
                                 z3="0.395992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.628293"
                                 y3="0.919355"
                                 z3="-1.502249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.11154"
                                 y3="1.908474"
                                 z3="-0.204663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.263799"
                                 y3="1.972688"
                                 z3="-0.936756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.248343"
                                 y3="1.339418"
                                 z3="-0.449931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.454559"
                                 y3="-0.053209"
                                 z3="0.768912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.092774"
                                 y3="-0.270722"
                                 z3="0.918101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.016745"
                                 y3="0.275549"
                                 z3="2.198264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.849448"
                                 y3="-0.63024"
                                 z3="-0.39068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.103424"
                                 y3="-1.359387"
                                 z3="0.267147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.661678"
                                 y3="1.074754"
                                 z3="-0.25969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.297057"
                                 y3="-0.991426"
                                 z3="-0.098509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.529972"
                                 y3="0.547698"
                                 z3="2.311481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.409691"
                                 y3="-0.101527"
                                 z3="-0.136589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.594056"
                                 y3="-2.34321"
                                 z3="0.227175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.06533"
                                 y3="-2.319905"
                                 z3="-0.863521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.784611"
                                 y3="3.531478"
                                 z3="-0.517803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.738207"
                                 y3="-0.526302"
                                 z3="0.114592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.904844"
                                 y3="-2.781007"
                                 z3="0.504512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.986685"
                                 y3="-1.868878"
                                 z3="0.445734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.595059"
                                 y3="-2.56515"
                                 z3="-2.299557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.457229"
                                 y3="4.274626"
                                 z3="-0.358521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.5291"
                                 y3="0.647748"
                                 z3="1.34886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.227497"
                                 y3="-1.094253"
                                 z3="1.643546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.463517"
                                 y3="1.161811"
                                 z3="2.558082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.738858"
                                 y3="-0.572465"
                                 z3="2.855421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.364927"
                                 y3="-1.511693"
                                 z3="-0.844931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.774331"
                                 y3="0.203985"
                                 z3="-1.104406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.134935"
                                 y3="-0.326235"
                                 z3="2.016412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.781794"
                                 y3="0.800437"
                                 z3="3.357919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.826634"
                                 y3="1.399109"
                                 z3="1.676032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.762427"
                                 y3="-3.056614"
                                 z3="0.25443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.126456"
                                 y3="-2.028153"
                                 z3="-0.817321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.878321"
                                 y3="-3.195217"
                                 z3="-0.216661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.640855"
                                 y3="4.1253"
                                 z3="-0.156294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.959678"
                                 y3="3.207429"
                                 z3="-1.558161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.546924"
                                 y3="0.206163"
                                 z3="0.046367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.085531"
                                 y3="-3.831201"
                                 z3="0.757931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.008419"
                                 y3="-2.201646"
                                 z3="0.65365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.702825"
                                 y3="-1.650454"
                                 z3="-2.906225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.537936"
                                 y3="-2.878177"
                                 z3="-2.318424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.202727"
                                 y3="-3.366936"
                                 z3="-2.758784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.287219"
                                 y3="4.558568"
                                 z3="0.694473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.392644"
                                 y3="3.656382"
                                 z3="-0.691519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.477982"
                                 y3="5.198644"
                                 z3="-0.966378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                        </bondArray>
                        <formula concise="C17H23NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">314.1849999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H23NO6/c1-4-17(15(19)23-5-2,16(20)24-6-3)12-11-13-9-7-8-10-14(13)18(21)22/h7-10H,4-6,11-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,23,24,10,18,19,21,22,17,20,11,9,14,16,12,13,8,7,3,4,5,6,1,2/E:(2,3)(5,6)(15,16)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:47OOO1O1O1O1NCCCCC3C3C3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s9;s1s3s8;s2s4s8;s11;s10;s7s14;s14;s1;s2;s16;s17;s20s21;s18;s19;s9;s9;s10;s10;s11;s11;s15;s15;s15;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3049771 0.1602190 0.1231103</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= 18145 NPrTT= 92379 LenC2= 15656 LenP2D= 48221.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 286 RedAO= T EigKep= 6.74D-04 NBF= 286</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 278 278 278 278 278 MxSgAt= 47 MxSgA2= 47.</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">-1165.51126292362</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.61810105732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106838133697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.33903739549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.279063661833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.80788957721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.468852181727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.34718381351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.460705763707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.12814952581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.780965712299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.15268190503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024532379226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.17566911501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022987209980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.17955463621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003885521200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.18063702115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001082384940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.18069956801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062546855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.18070832735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008759338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.18090026431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000191936966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.18087770111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000022563197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.18090504253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027341415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.18090441634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000626186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.18090654456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002128222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.18090849406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001949497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.18090852980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.18090853084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.18090853095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.18090853091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000038</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">-1166.18090853</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.160674586346e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.087150104370e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.579437381421e+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=      267940 IEndB=      267940 NGot=   402653184 MDV=   402483967</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402483967 LenY=   402401730</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=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 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=11111111111111111111111111111111111111111111111</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= 402652424 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= 750000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 4.62D+02 1.16D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 7.27D+02 9.76D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 1.19D+00 7.83D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 7.37D-04 2.02D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 1.14D-07 2.88D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 1.07D-11 3.07D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 1.88D-15 3.17D-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 663 with 144 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 215.31 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">253.280 -8.152 239.264 3.310 -8.565 153.400</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">456.128 -19.234 456.995 -3.402 -28.868 275.794</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">PT8728.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Dec  6 00:23:34 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-18.80728 -18.80265 -18.80095 -18.80038 -18.76397 -18.75689 -14.21082 -10.03216 -10.02755 -9.97540 -9.95817 -9.95048 -9.94893 -9.94617 -9.93546 -9.93339 -9.93074 -9.92611 -9.90822 -9.90530 -9.90303 -9.89213 -9.88398 -9.87896 -1.10925 -1.01250 -1.00269 -0.95268 -0.93293 -0.92706 -0.81661 -0.76543 -0.73932 -0.72644 -0.70086 -0.69255 -0.67770 -0.65056 -0.63061 -0.59975 -0.58947 -0.56942 -0.55296 -0.54806 -0.53072 -0.51508 -0.49096 -0.48731 -0.47262 -0.46927 -0.45484 -0.44896 -0.43420 -0.43051 -0.42142 -0.41963 -0.41078 -0.40843 -0.40326 -0.39642 -0.38368 -0.38189 -0.38131 -0.37030 -0.36444 -0.35403 -0.35141 -0.34586 -0.34546 -0.34023 -0.33825 -0.32858 -0.32779 -0.32010 -0.31643 -0.30802 -0.30756 -0.29738 -0.29595 -0.28876 -0.28196 -0.26804 -0.26007 -0.25902 -0.25542 -0.24870 -0.24277 -0.23421 -0.23178 -0.22448</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="196">-0.13626 -0.06118 -0.05281 -0.05081 -0.04415 0.04610 0.05382 0.05506 0.07080 0.08279 0.08787 0.09564 0.09843 0.10388 0.11096 0.11325 0.11870 0.11929 0.12532 0.13238 0.13561 0.14163 0.14500 0.14798 0.15264 0.15863 0.16153 0.16530 0.16827 0.17018 0.17181 0.17947 0.18005 0.18252 0.18953 0.19066 0.19627 0.19947 0.20069 0.20334 0.20737 0.21194 0.22107 0.22494 0.23135 0.24120 0.24488 0.25101 0.25710 0.26030 0.26305 0.26657 0.27113 0.27696 0.28106 0.28247 0.28359 0.29511 0.29754 0.30810 0.31025 0.31714 0.32197 0.32474 0.33015 0.33793 0.34099 0.34904 0.35117 0.35853 0.36034 0.36824 0.37262 0.37928 0.38509 0.38961 0.39610 0.40305 0.40662 0.41507 0.43140 0.43878 0.44733 0.45968 0.46939 0.47943 0.48253 0.48636 0.49275 0.49962 0.50145 0.52404 0.52945 0.54770 0.55305 0.55930 0.56590 0.57369 0.58516 0.59450 0.60137 0.61076 0.62413 0.64363 0.66055 0.66981 0.69073 0.69578 0.71346 0.72477 0.73766 0.74351 0.77045 0.78150 0.79217 0.79605 0.82335 0.83741 0.84510 0.86070 0.86399 0.87182 0.88159 0.89446 0.91035 0.91310 0.91985 0.92649 0.94260 0.94921 0.96353 0.97405 0.98136 0.98288 1.00913 1.01974 1.02277 1.03391 1.05989 1.07119 1.08850 1.09302 1.09527 1.10017 1.10963 1.11860 1.13391 1.14398 1.14989 1.16557 1.17102 1.17687 1.19872 1.20444 1.21811 1.26838 1.27058 1.28331 1.30347 1.34400 1.35595 1.37386 1.39792 1.44637 1.47001 1.49317 1.60532 1.69298 1.71294 1.77097 1.80765 1.83323 22.29983 22.41074 22.48760 22.50570 22.51145 22.52104 22.55622 22.58337 22.61534 22.62994 22.64045 22.65206 22.66129 22.67714 22.70280 22.71087 22.75618 31.34185 41.45602 41.50788 41.51977 41.55750 41.58428 41.60160</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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">-0.260956 -0.273611 -0.249585 -0.244405 -0.213645 -0.202649 0.012808 0.109706 -0.450178 -0.382152 -0.591302 0.212276 0.215914 0.442407 -0.711400 0.162054 -0.377805 -0.267540 -0.261386 -0.357612 -0.231593 -0.222517 -0.658863 -0.666182 0.256508 0.238895 0.230766 0.207431 0.244620 0.271547 0.226069 0.208847 0.239295 0.267696 0.223389 0.232924 0.217390 0.243352 0.277704 0.237007 0.241426 0.242648 0.244456 0.212859 0.222094 0.271479 0.209813</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O O O O N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.260956 -0.273611 -0.249585 -0.244405 -0.213645 -0.202649 0.012808 0.109706 0.045225 0.056045 -0.075135 0.212276 0.215914 0.442407 -0.037189 0.162054 -0.110109 0.188773 0.199356 -0.079908 0.005414 0.018909 0.041101 0.037204</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.16200445e-01 -9.69469217e-01 6.42277595e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.53279777e+02 -8.15153640e+00 2.39264043e+02 3.31028064e+00 -8.56507883e+00 1.53399953e+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">-5.4438 -3.3292 -0.0006 0.0004 0.0008 8.8476 17.4864 23.8870 29.4602</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="135">17.3635 23.6897 29.4370 33.6525 46.4428 53.3452 57.1405 75.0131 84.5618 90.4511 102.9365 106.6281 125.0524 133.4537 152.0151 169.1350 187.9016 198.8444 210.1859 233.9832 251.1253 258.0337 267.2690 301.2759 301.6126 336.2570 339.5928 355.5373 361.1713 390.3183 420.6332 425.6265 436.5605 485.4526 504.8267 531.8082 541.8680 597.9126 648.5630 649.7716 673.6747 704.4284 715.7915 740.4892 742.4932 760.1256 773.0630 774.6591 785.9702 808.8326 818.9344 820.5619 827.2553 845.8791 891.3499 912.8594 943.4561 971.7472 989.7553 999.6460 1006.0695 1010.3732 1016.6649 1046.6056 1062.0179 1067.2669 1081.6074 1092.2090 1096.7322 1100.6414 1105.9794 1132.3536 1156.0696 1157.9383 1163.7248 1175.7584 1183.6858 1207.6006 1218.3507 1227.9793 1271.2847 1271.8568 1274.4373 1284.7136 1298.5530 1324.2729 1332.5607 1348.0869 1353.0906 1357.2358 1361.9421 1390.3084 1390.8976 1393.4528 1401.1663 1434.3155 1445.5719 1456.9036 1461.1708 1462.1217 1463.6397 1470.6162 1471.3770 1472.1693 1478.0128 1483.8899 1484.3447 1488.3960 1577.4183 1609.2052 1613.7263 1621.3804 2988.4636 2992.9451 2994.4088 2995.6308 3007.7044 3027.0536 3029.1929 3031.7091 3053.7206 3073.0265 3083.9166 3084.6643 3091.4496 3093.0468 3096.8440 3103.0395 3104.1006 3117.1018 3122.0329 3132.7915 3148.5669 3164.6945 3183.7724</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">6.2972 3.4370 3.1904 5.4356 5.6674 3.3436 5.2333 3.8699 3.3960 3.5759 3.2304 4.6763 4.7137 4.2672 2.4324 2.6217 2.1851 1.6102 1.3691 2.5005 1.7216 5.7232 2.4895 2.8171 2.9282 3.7482 4.4114 4.1916 4.9903 4.8942 3.7243 3.6612 3.4317 4.5745 4.1520 4.4300 4.8960 5.0369 6.7204 2.9277 5.3928 4.3891 4.0379 3.0084 4.0876 1.9780 1.3543 4.6943 1.5252 1.7397 1.9109 1.3703 3.4514 3.3275 1.4907 2.1862 3.0854 1.4015 2.4218 1.3646 2.4151 2.5637 2.2034 2.1938 4.2855 3.1981 3.0044 3.0108 2.3880 2.2509 3.0082 1.9602 1.6930 1.6554 1.6893 1.5460 1.7672 3.0645 5.3739 1.8231 1.1709 1.2269 1.1242 1.2995 1.3723 1.3582 1.3489 1.2848 1.4391 1.6319 2.7261 5.1414 1.2519 1.2107 1.2210 2.3280 1.0924 1.1001 1.0509 1.0810 1.0472 1.1620 2.0433 1.0518 1.1504 1.0541 1.0503 1.0544 6.3893 6.6689 9.0974 9.6344 1.0583 1.0366 1.0402 1.0363 1.0589 1.0580 1.0596 1.0612 1.0993 1.1004 1.0980 1.1002 1.0985 1.1028 1.1023 1.1023 1.1009 1.1044 1.1055 1.0878 1.0912 1.0955 1.0976</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="135">0.0011 0.0011 0.0016 0.0036 0.0072 0.0056 0.0101 0.0128 0.0143 0.0172 0.0202 0.0313 0.0434 0.0448 0.0331 0.0442 0.0455 0.0375 0.0356 0.0807 0.0640 0.2245 0.1048 0.1507 0.1569 0.2497 0.2997 0.3122 0.3835 0.4393 0.3882 0.3908 0.3853 0.6352 0.6234 0.7382 0.8470 1.0609 1.6655 0.7283 1.4420 1.2832 1.2189 0.9719 1.3277 0.6734 0.4769 1.6598 0.5551 0.6706 0.7551 0.5436 1.3916 1.4028 0.6978 1.0733 1.6181 0.7798 1.3978 0.8034 1.4403 1.5420 1.3419 1.4159 2.8479 2.1463 2.0709 2.1162 1.6924 1.6066 2.1680 1.4809 1.3331 1.3077 1.3479 1.2592 1.4588 2.6331 4.6998 1.6197 1.1150 1.1693 1.0758 1.2637 1.3634 1.4033 1.4113 1.3757 1.5523 1.7712 2.9793 5.8553 1.4269 1.3851 1.4124 2.8217 1.3449 1.3758 1.3220 1.3615 1.3218 1.4806 2.6064 1.3430 1.4806 1.3676 1.3635 1.3762 9.3669 10.1749 13.9581 14.9225 5.5688 5.4711 5.4951 5.4792 5.6437 5.7118 5.7288 5.7469 6.0397 6.1226 6.1524 6.1680 6.1853 6.2160 6.2284 6.2537 6.2501 6.3224 6.3488 6.2899 6.3735 6.4643 6.5552</array>
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      </module>
   </module>
</module>
