<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000133323</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.2297"
                        y3="2.8134"
                        z3="-0.3686"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.3317"
                        y3="3.6122"
                        z3="-0.4090"/>
                  <atom elementType="O" id="a3" x3="4.4228" y3="1.1183" z3="0.6561"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.8799"
                        y3="-1.5509"
                        z3="0.0464"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.3332"
                        y3="-2.8042"
                        z3="-0.1457"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.1861"
                        y3="-1.9304"
                        z3="0.2139"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.4853"
                        y3="-0.4403"
                        z3="0.0179"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.0786"
                        y3="-2.2942"
                        z3="-0.5968"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.8185"
                        y3="0.0109"
                        z3="-0.0372"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.5526"
                        y3="-2.3325"
                        z3="0.5299"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.4108"
                        y3="0.4837"
                        z3="-0.0420"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.9604"
                        y3="-0.9667"
                        z3="-0.0151"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.2331"
                        y3="-1.3771"
                        z3="-0.2600"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.9828"
                        y3="-0.0146"
                        z3="0.0112"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.0872"
                        y3="1.3753"
                        z3="-0.1816"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.7207"
                        y3="1.8482"
                        z3="-0.1848"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.0983"
                        y3="-4.2061"
                        z3="0.2169"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.0429"
                        y3="2.2889"
                        z3="-0.2517"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.5438"
                        y3="-1.8787"
                        z3="-0.2604"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.0839"
                        y3="0.8028"
                        z3="0.3235"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.3855"
                        y3="0.2932"
                        z3="0.3383"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.6159"
                        y3="-1.0449"
                        z3="0.0408"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.4837"
                        y3="4.3868"
                        z3="0.7782"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.0552"
                        y3="1.8070"
                        z3="-0.4203"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.9671"
                        y3="-2.0547"
                        z3="1.2859"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.1140"
                        y3="-2.2237"
                        z3="-1.6756"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.3830"
                        y3="-3.3239"
                        z3="-0.3802"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.4017"
                        y3="-2.2818"
                        z3="1.6170"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.3859"
                        y3="-3.0240"
                        z3="0.3522"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.7779"
                        y3="-0.5720"
                        z3="0.6002"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.3372"
                        y3="-1.0767"
                        z3="-1.0400"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.1155"
                        y3="1.7232"
                        z3="-0.2475"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.8533"
                        y3="-4.3233"
                        z3="1.2785"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.2949"
                        y3="-4.6454"
                        z3="-0.3813"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.9858"
                        y3="-4.8134"
                        z3="0.0030"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.7264"
                        y3="-2.9257"
                        z3="-0.4914"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.9703"
                        y3="1.8396"
                        z3="0.6208"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.2014"
                        y3="3.6701"
                        z3="-0.5281"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.4939"
                        y3="-0.8477"
                        z3="0.3194"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.3404"
                        y3="4.0301"
                        z3="1.3587"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.6657"
                        y3="5.4254"
                        z3="0.4888"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.5756"
                        y3="4.3476"
                        z3="1.3883"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.3492"
                        y3="2.4905"
                        z3="-0.9025"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.4535"
                        y3="1.1002"
                        z3="-1.1551"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.8844"
                        y3="2.3917"
                        z3="-0.0128"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a39" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
               </bondArray>
               <formula concise="C 19 H 21 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2075999999998</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/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,24,23,12,10,8,19,15,20,9,13,14,6,22,21,18,7,11,16,5,4,1,3,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:45OOOONCC3CC3CC3CC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s5;s7;s9s10;s8;s11s13;s9;s1s11;s5;s2s15s16;s13;s14;s3s20;s4s19s21;s2;s3;s6;s8;s8;s10;s10;s12;s12;s15;s17;s17;s17;s19;s20;s1;s4;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-9084.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=000133323.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000133323</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="48">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 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 17 17 19 19 20 20 21 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">16 38 18 23 21 24 22 39 6 10 17 7 8 25 9 11 13 26 27 12 15 12 28 29 14 16 30 31 14 19 20 18 32 18 33 34 35 22 36 21 37 22 40 41 42 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.367 0.9722 1.3636 1.4257 1.363 1.4258 1.3615 0.9726 1.4862 1.4717 1.467 1.5324 1.5457 1.1012 1.4086 1.4184 1.5124 1.0981 1.0954 1.5034 1.3981 1.526 1.0987 1.0973 1.481 1.4065 1.0967 1.0975 1.4116 1.4034 1.4064 1.3893 1.0876 1.3953 1.0958 1.0937 1.0965 1.3912 1.0876 1.3979 1.0845 1.39 1.0946 1.0934 1.0947 1.0946 1.0946 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="85">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 A84 A85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">16 18 21 22 6 6 10 5 5 5 7 7 8 6 6 9 6 6 6 13 13 26 7 7 12 5 5 5 12 12 28 7 7 14 9 9 9 10 10 30 8 8 14 11 11 13 9 9 18 1 1 11 5 5 5 33 33 34 2 2 15 13 13 22 14 14 21 3 3 20 4 4 19 2 2 2 40 40 41 3 3 3 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">38 23 24 39 10 17 17 7 8 25 8 25 25 9 11 11 13 26 27 26 27 27 12 15 15 12 28 29 28 29 29 14 16 16 10 30 31 30 31 31 14 19 19 13 20 20 18 32 32 11 18 18 33 34 35 34 35 35 15 16 16 22 36 36 21 37 37 20 22 22 19 21 21 40 41 42 41 42 42 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">109.6304 116.9877 116.9964 108.5734 109.8774 112.2394 108.9963 112.9588 111.4848 108.8257 108.756 105.849 108.7421 120.0849 119.4019 120.4431 111.4119 110.8948 110.1771 108.284 108.2919 107.659 120.667 119.9047 119.3499 110.1412 110.8063 110.6641 110.4122 107.6521 107.074 119.4815 117.992 122.5068 112.5985 109.9021 108.1934 108.7202 109.6064 107.7036 119.5197 119.7445 120.7068 118.9943 123.3078 117.6977 120.1657 120.0108 119.8217 123.0555 115.4272 121.3364 112.1775 111.4854 110.5777 108.8247 108.1032 105.3905 118.9996 120.8473 120.1437 120.362 120.0615 119.5755 121.2955 122.3072 116.3037 119.3674 120.4315 120.1995 119.5769 120.7149 119.7076 110.3657 108.2658 110.8666 108.6403 109.9994 108.6384 110.3723 110.8726 108.2589 110.0097 108.627 108.6348</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="120">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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">38 38 23 23 18 18 18 24 24 21 21 21 39 39 10 10 10 17 17 17 6 6 6 17 17 17 6 6 6 10 10 10 5 5 8 8 25 25 5 5 5 7 7 7 25 25 25 6 6 11 11 6 6 9 9 6 6 26 26 27 27 7 7 7 15 15 15 7 7 12 12 5 5 5 28 28 28 29 29 29 7 7 16 16 7 7 14 14 8 8 19 19 8 8 14 14 11 11 13 13 9 9 32 32 1 1 11 11 13 13 36 36 14 14 37 37 3 3 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">16 16 18 18 23 23 23 21 21 24 24 24 22 22 6 6 6 6 6 6 10 10 10 10 10 10 17 17 17 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 14 14 14 14 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 22 22 22 22 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">11 18 15 16 40 41 42 20 22 43 44 45 19 21 7 8 25 7 8 25 12 28 29 12 28 29 33 34 35 33 34 35 9 11 9 11 9 11 13 26 27 13 26 27 13 26 27 12 15 12 15 14 16 14 16 14 19 14 19 14 19 10 30 31 10 30 31 18 32 18 32 9 30 31 9 30 31 9 30 31 13 20 13 20 1 18 1 18 11 20 11 20 22 36 22 36 21 37 21 37 2 16 2 16 2 15 2 15 4 21 4 21 3 22 3 22 4 19 4 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">174.6268 -0.5366 91.1121 -90.0015 -63.742 177.4713 58.3938 -90.4647 89.998 63.432 -58.7254 -177.7978 -177.1364 2.5808 -50.7951 -173.6162 66.4494 -172.2469 64.932 -55.0024 66.6015 -55.8627 -174.4828 -170.0246 67.5112 -51.1089 55.3794 -66.9596 176.1407 -66.5758 171.0852 54.1855 20.3072 -162.7255 144.6346 -38.3981 -98.6768 78.2905 178.2788 57.5878 -61.5047 53.0837 -67.6073 173.3002 -61.7374 177.5716 58.4791 -4.8845 178.3555 178.1801 1.4201 3.3342 -178.2416 -179.7096 -1.2854 -36.2985 145.6472 85.9118 -92.1425 -157.6198 24.3259 19.2739 140.6337 -102.0172 -163.9482 -42.5884 74.7607 -0.9185 178.5832 -177.7214 1.7803 -49.7538 -171.7843 70.7285 72.9424 -49.0881 -166.5754 -170.4948 67.4748 -50.0125 17.8185 -162.0321 -160.5316 19.6179 -174.2043 0.6809 4.1691 179.0544 -0.0244 179.8345 178.0108 -2.1303 179.6709 -0.6755 1.6401 -178.7062 -178.836 4.8136 1.3116 -175.0387 179.2049 0.3105 -0.2977 -179.1922 -3.8201 175.0536 -179.0743 -0.2006 179.4668 -0.2532 -0.1885 -179.9086 -179.516 0.0224 -2.9567 176.5817 -0.7553 178.9615 179.7113 -0.5719</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">263</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17391 NPrTT= 88977 LenC2= 15037 LenP2D= 47233.</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= 282 RedAO= T EigKep= 1.69D-04 NBF= 282</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</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 15 out of a maximum of 263</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="129">0.00266 0.00527 0.00707 0.00830 0.00958 0.01089 0.01215 0.01372 0.01437 0.01529 0.01656 0.01698 0.01733 0.01778 0.01921 0.02011 0.02088 0.02106 0.02120 0.02152 0.02162 0.02172 0.02187 0.02221 0.02253 0.02319 0.02324 0.02770 0.03301 0.03893 0.04288 0.04590 0.05246 0.05612 0.05817 0.06171 0.06524 0.07019 0.07469 0.08528 0.08871 0.08963 0.09164 0.09467 0.10097 0.10136 0.10701 0.10707 0.11314 0.14642 0.14894 0.15835 0.15921 0.15977 0.15997 0.16001 0.16004 0.16009 0.16017 0.16098 0.16111 0.16194 0.16271 0.16568 0.17022 0.18218 0.20057 0.21080 0.22179 0.23215 0.23585 0.23939 0.24000 0.24613 0.24909 0.25041 0.25140 0.25298 0.25642 0.26559 0.26867 0.28814 0.29282 0.30554 0.30675 0.31265 0.33196 0.33655 0.33857 0.33909 0.33935 0.33973 0.33997 0.34058 0.34084 0.34158 0.34260 0.34279 0.34288 0.34306 0.34410 0.34423 0.34535 0.35013 0.35101 0.35255 0.35600 0.35919 0.36439 0.38298 0.39300 0.40634 0.41325 0.41844 0.42185 0.44436 0.45013 0.45563 0.45908 0.46776 0.47162 0.48284 0.49834 0.50814 0.52158 0.52771 0.52870 0.53179 0.53847</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.42459916D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00154732 0.00000413 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000243 0.00000102 0.00000102</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="253">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 R48 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 A84 A85 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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="253">2.66175 1.88344 2.67756 2.76162 2.67526 2.76444 2.64347 1.87938 2.81369 2.80319 2.79467 2.90169 2.91932 2.13004 2.66809 2.72345 2.86817 2.09574 2.08438 2.87294 2.68227 2.89767 2.11898 2.08925 2.81006 2.67999 2.09296 2.09361 2.69923 2.66865 2.69474 2.64438 2.06890 2.68742 2.11661 2.08277 2.08658 2.65402 2.06846 2.64855 2.05966 2.68746 2.09163 2.07867 2.09163 2.09162 2.09111 2.07899 1.86513 2.05297 2.04643 1.88388 1.94406 1.96285 1.93923 1.96823 1.95382 1.91096 1.88938 1.86862 1.86828 2.11888 2.04873 2.11540 1.91233 1.88457 1.93974 1.94204 1.91076 1.87429 2.10196 2.09824 2.08297 1.91368 1.94859 1.88918 1.91810 1.91976 1.87392 2.08397 2.04948 2.14949 1.93994 1.92478 1.91461 1.91858 1.89161 1.87280 2.07559 2.10667 2.10092 2.06722 2.14374 2.07214 2.07957 2.08482 2.11879 2.13498 2.03902 2.10896 1.97356 1.93641 1.90290 1.88555 1.88718 1.87513 2.20583 1.96285 2.11448 2.10407 2.10877 2.07034 2.09805 2.07549 2.10947 2.20274 1.97109 2.10934 2.10326 2.09809 2.08182 1.93639 1.84338 1.93537 1.91672 1.91449 1.91641 1.93600 1.93545 1.84201 1.91090 1.91823 1.92040 3.07685 -0.04186 -0.01918 3.11692 -1.04720 -3.12320 1.08490 -0.01408 3.12062 1.08516 -1.04214 -3.12123 -3.14036 -0.00323 -0.79730 -2.93304 1.28117 -2.98740 1.16005 -0.90892 1.16698 -0.96300 -3.02189 -2.91305 1.24016 -0.81873 1.01051 -1.11115 3.11032 -1.18221 2.97931 0.91759 0.23869 -2.92323 2.41020 -0.75171 -1.86422 1.25705 -3.07094 1.09446 -0.95696 1.03216 -1.08563 -3.13705 -0.97682 -3.09461 1.13716 -0.03903 3.10922 3.12366 -0.01127 0.06661 -3.09785 -3.09526 0.02346 -0.68418 2.45951 1.39859 -1.74091 -2.81557 0.32812 0.37655 2.50896 -1.71514 -2.77164 -0.63923 1.41985 -0.00300 -3.14044 -3.13800 0.00774 -0.92263 -3.05864 1.18267 1.22546 -0.91055 -2.95242 -2.99818 1.14900 -0.89287 0.34804 -2.80715 -2.76930 0.35869 -3.13978 -0.02198 -0.02199 3.09581 -0.01343 3.14120 3.12608 -0.00249 3.13785 -0.00259 -0.00162 3.14113 -3.12636 -0.00476 0.00160 3.12320 3.14009 0.00442 -0.00573 -3.14140 -0.00880 3.12762 -3.12787 0.00856 -3.13948 0.00653 0.00099 -3.13619 3.13757 0.00337 0.01636 -3.11784 0.00343 3.14062 3.13855 -0.00745</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">0.000108 0.000018 0.008210 0.001547</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">-6.208841e-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="48">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 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 17 17 19 19 20 20 21 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">16 38 18 23 21 24 22 39 6 10 17 7 8 25 9 11 13 26 27 12 15 12 28 29 14 16 30 31 14 19 20 18 32 18 33 34 35 22 36 21 37 22 40 41 42 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.4085 0.9967 1.4169 1.4614 1.4157 1.4629 1.3989 0.9945 1.4889 1.4834 1.4789 1.5355 1.5448 1.1272 1.4119 1.4412 1.5178 1.109 1.103 1.5203 1.4194 1.5334 1.1213 1.1056 1.487 1.4182 1.1075 1.1079 1.4284 1.4122 1.426 1.3993 1.0948 1.4221 1.1201 1.1022 1.1042 1.4044 1.0946 1.4016 1.0899 1.4221 1.1068 1.1 1.1068 1.1068 1.1066 1.1002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">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 A84 A85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">16 18 21 22 6 6 10 5 5 5 7 7 8 6 6 9 6 6 6 13 13 26 7 7 12 5 5 5 12 12 28 7 7 14 9 9 9 10 10 30 8 8 14 11 11 13 9 9 18 1 1 11 5 5 5 33 33 34 2 2 15 13 13 22 14 14 21 3 3 20 4 4 19 2 2 2 40 40 41 3 3 3 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">38 23 24 39 10 17 17 7 8 25 8 25 25 9 11 11 13 26 27 26 27 27 12 15 15 12 28 29 28 29 29 14 16 16 10 30 31 30 31 31 14 19 19 13 20 20 18 32 32 11 18 18 33 34 35 34 35 35 15 16 16 22 36 36 21 37 37 20 22 22 19 21 21 40 41 42 41 42 42 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">106.8639 117.6265 117.2519 107.9384 111.3864 112.4632 111.1096 112.7711 111.9455 109.4898 108.2533 107.0639 107.0447 121.4026 117.3836 121.2033 109.5682 107.9779 111.1389 111.2707 109.4785 107.3891 120.4334 120.2201 119.3454 109.6457 111.646 108.2419 109.8992 109.9943 107.3675 119.4024 117.4268 123.157 111.1502 110.282 109.6992 109.9264 108.3815 107.3033 118.9227 120.7032 120.374 118.4432 122.8275 118.7248 119.1508 119.4513 121.3975 122.3251 116.8273 120.8344 113.0768 110.948 109.0282 108.0338 108.1275 107.437 126.385 112.4633 121.151 120.5544 120.8238 118.6218 120.2095 118.9166 120.8638 126.2076 112.935 120.8562 120.5079 120.2119 119.2798 110.9472 105.6177 110.8888 109.8202 109.6919 109.802 110.9249 110.8929 105.5394 109.4862 109.9066 110.0309</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="119">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 D111 D112 D113 D114 D115 D116 D117 D118 D119</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">38 38 23 23 18 18 18 24 24 21 21 21 39 39 10 10 10 17 17 17 6 6 6 17 17 17 6 6 6 10 10 10 5 5 8 8 25 25 5 5 5 7 7 7 25 25 25 6 6 11 11 6 6 9 9 6 6 26 26 27 27 7 7 7 15 15 15 7 7 12 12 5 5 5 28 28 28 29 29 29 7 7 16 16 7 7 14 14 8 8 19 19 8 8 14 14 11 11 13 13 9 9 32 32 1 1 11 11 13 13 36 36 14 14 37 37 3 3 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="119">16 16 18 18 23 23 23 21 21 24 24 24 22 22 6 6 6 6 6 6 10 10 10 10 10 10 17 17 17 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 14 14 14 14 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 22 22 22 22 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="119">11 18 15 16 40 41 42 20 22 43 44 45 19 21 7 8 25 7 8 25 12 28 29 12 28 29 33 34 35 33 34 35 9 11 9 11 9 11 13 26 27 13 26 27 13 26 27 12 15 12 15 14 16 14 16 14 19 14 19 14 19 10 30 31 10 30 31 18 32 18 32 9 30 31 9 30 31 9 30 31 13 20 13 20 1 18 1 18 11 20 11 20 22 36 22 36 21 37 21 37 2 16 2 16 2 15 2 15 4 21 4 21 3 22 3 22 4 19 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="119">176.2904 -2.3981 -1.0992 178.5863 -60.0 -178.9464 62.1599 -0.8067 178.7985 62.1751 -59.7104 -178.8335 -179.9295 -0.185 -45.6822 -168.0508 73.4057 -171.1654 66.466 -52.0775 66.8628 -55.1761 -173.1417 -166.9054 71.0557 -46.9099 57.8979 -63.6644 178.208 -67.7359 170.7019 52.5743 13.6759 -167.4887 138.0946 -43.07 -106.8118 72.0236 -175.9518 62.708 -54.8298 59.1384 -62.2018 -179.7395 -55.9678 -177.308 65.1542 -2.2365 178.1451 178.9725 -0.6459 3.8166 -177.4939 -177.3455 1.344 -39.2004 140.9198 80.1332 -99.7466 -161.3205 18.7997 21.5748 143.753 -98.2701 -158.8035 -36.6253 81.3516 -0.1717 -179.934 -179.7942 0.4434 -52.8631 -175.2473 67.7621 70.2136 -52.1707 -169.1613 -171.7831 65.8327 -51.1579 19.9411 -160.838 -158.6695 20.5515 -179.8963 -1.2592 -1.26 177.377 -0.7693 179.9773 179.111 -0.1425 179.7854 -0.1486 -0.0927 179.9733 -179.1272 -0.2728 0.0917 178.946 179.9139 0.2535 -0.3286 -179.989 -0.5045 179.1997 -179.2139 0.4903 -179.8788 0.3744 0.0566 -179.6903 179.7693 0.1929 0.9376 -178.6388 0.1967 179.9443 179.8256</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.2297"
                                 y3="2.8134"
                                 z3="-0.3686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.3317"
                                 y3="3.6122"
                                 z3="-0.4090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="4.4228" y3="1.1183" z3="0.6561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.8799"
                                 y3="-1.5509"
                                 z3="0.0464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.3332"
                                 y3="-2.8042"
                                 z3="-0.1457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.1861"
                                 y3="-1.9304"
                                 z3="0.2139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.4853"
                                 y3="-0.4403"
                                 z3="0.0179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.0786"
                                 y3="-2.2942"
                                 z3="-0.5968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.8185"
                                 y3="0.0109"
                                 z3="-0.0372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.5526"
                                 y3="-2.3325"
                                 z3="0.5299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.4108"
                                 y3="0.4837"
                                 z3="-0.0420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.9604"
                                 y3="-0.9667"
                                 z3="-0.0151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.2331"
                                 y3="-1.3771"
                                 z3="-0.2600">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.9828"
                                 y3="-0.0146"
                                 z3="0.0112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.0872"
                                 y3="1.3753"
                                 z3="-0.1816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.7207"
                                 y3="1.8482"
                                 z3="-0.1848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.0983"
                                 y3="-4.2061"
                                 z3="0.2169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.0429"
                                 y3="2.2889"
                                 z3="-0.2517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.5438"
                                 y3="-1.8787"
                                 z3="-0.2604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.0839"
                                 y3="0.8028"
                                 z3="0.3235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.3855"
                                 y3="0.2932"
                                 z3="0.3383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.6159"
                                 y3="-1.0449"
                                 z3="0.0408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.4837"
                                 y3="4.3868"
                                 z3="0.7782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.0552"
                                 y3="1.8070"
                                 z3="-0.4203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.9671"
                                 y3="-2.0547"
                                 z3="1.2859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.1140"
                                 y3="-2.2237"
                                 z3="-1.6756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.3830"
                                 y3="-3.3239"
                                 z3="-0.3802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.4017"
                                 y3="-2.2818"
                                 z3="1.6170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.3859"
                                 y3="-3.0240"
                                 z3="0.3522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.7779"
                                 y3="-0.5720"
                                 z3="0.6002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.3372"
                                 y3="-1.0767"
                                 z3="-1.0400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.1155"
                                 y3="1.7232"
                                 z3="-0.2475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.8533"
                                 y3="-4.3233"
                                 z3="1.2785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.2949"
                                 y3="-4.6454"
                                 z3="-0.3813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.9858"
                                 y3="-4.8134"
                                 z3="0.0030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.7264"
                                 y3="-2.9257"
                                 z3="-0.4914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.9703"
                                 y3="1.8396"
                                 z3="0.6208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.2014"
                                 y3="3.6701"
                                 z3="-0.5281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.4939"
                                 y3="-0.8477"
                                 z3="0.3194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.3404"
                                 y3="4.0301"
                                 z3="1.3587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.6657"
                                 y3="5.4254"
                                 z3="0.4888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.5756"
                                 y3="4.3476"
                                 z3="1.3883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.3492"
                                 y3="2.4905"
                                 z3="-0.9025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.4535"
                                 y3="1.1002"
                                 z3="-1.1551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.8844"
                                 y3="2.3917"
                                 z3="-0.0128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a39" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 21 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2075999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,24,23,12,10,8,19,15,20,9,13,14,6,22,21,18,7,11,16,5,4,1,3,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:45OOOONCC3CC3CC3CC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s5;s7;s9s10;s8;s11s13;s9;s1s11;s5;s2s15s16;s13;s14;s3s20;s4s19s21;s2;s3;s6;s8;s8;s10;s10;s12;s12;s15;s17;s17;s17;s19;s20;s1;s4;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 2.683372 0.000000 4.637398 7.278547 0.000000 6.390908 8.881000 2.775843 0.000000 6.178638 6.421800 7.853179 7.323693 0.000000 4.984720 5.693928 6.399209 6.080167 1.486162 0.000000 3.698266 4.161898 6.143466 6.461425 2.516689 1.532428 0.000000 5.114928 6.382035 5.664538 4.900886 2.506067 1.545656 2.502116 0.000000 4.153957 3.653022 7.358222 7.855671 2.858684 2.548809 1.408559 3.744306 0.000000 6.449293 6.140976 8.690855 8.482436 1.471690 2.421128 2.848911 3.802175 2.520323 0.000000 2.438116 3.689452 4.924810 5.669120 3.810074 2.548422 1.418420 2.874725 2.453687 4.257812 0.000000 5.654295 4.875874 8.664628 8.859795 2.457894 2.945827 2.530673 4.291171 1.503371 1.526019 3.834585 0.000000 4.310324 6.133768 4.152162 3.663774 3.842938 2.526510 2.888688 1.512408 4.288548 4.943648 2.492490 5.215443 0.000000 2.951100 4.931142 3.678717 4.189134 4.336167 2.900949 2.504552 2.526622 3.801694 5.119723 1.480964 5.034125 1.411597 0.000000 3.620073 2.371964 7.560945 8.490543 4.247120 3.833830 2.429462 4.864145 1.398084 3.804026 2.824457 2.505028 5.123167 4.305101 0.000000 1.366987 2.399434 5.262648 6.555460 4.924075 3.827973 2.421349 4.238880 2.792530 5.099873 1.406517 4.295127 3.771677 2.531867 2.413290 0.000000 7.418610 7.846785 8.430117 7.468228 1.466963 2.451719 3.820552 3.009379 4.285597 2.392349 4.990883 3.743655 4.396465 5.206166 5.682319 6.222033 0.000000 2.335268 1.363551 6.633226 7.922000 5.102468 4.330518 2.798595 5.062081 2.415957 4.924168 2.442636 3.785725 4.916483 3.811835 1.389295 1.395315 6.512118 0.000000 5.232836 7.344560 3.654124 2.378853 4.965364 3.760291 4.287201 2.522502 5.689874 6.164138 3.789234 6.572407 1.403402 2.446499 6.504067 4.955044 5.214758 6.197321 0.000000 2.821271 5.284582 2.383404 3.665284 5.722008 4.263249 3.791817 3.802577 4.979030 6.453126 2.541445 6.307087 2.411700 1.406448 5.227156 3.035953 6.526196 4.423780 2.782605 0.000000 4.100023 6.652864 1.363003 2.391473 6.521631 5.085214 4.936129 4.301702 6.221761 7.420798 3.820054 7.461534 2.789389 2.444320 6.583091 4.421825 7.094399 5.813643 2.405005 1.397882 0.000000 5.149800 7.567354 2.389376 1.361530 6.206586 4.886029 5.136955 3.805230 6.520913 7.299625 4.307875 7.576910 2.424577 2.827651 7.130104 5.217952 6.532708 6.574329 1.391166 2.416803 1.390001 0.000000 3.339652 1.425676 7.641842 9.487593 7.251670 6.473733 4.987560 7.286410 4.463795 6.808318 4.494867 5.609807 6.936498 5.654842 3.217850 3.237287 8.619833 2.378273 8.100058 5.823640 7.169280 8.200747 0.000000 4.929601 7.604286 1.425789 3.394706 8.713611 7.302342 6.929684 6.451166 8.085041 9.598571 5.636612 9.441326 4.977212 4.482060 8.157329 5.780846 9.366747 7.116437 4.462856 3.223396 2.378017 3.227620 8.057716 0.000000 5.279024 6.070303 6.286143 5.998132 2.116000 1.101179 2.117225 2.166889 3.073268 2.708047 2.918264 3.440376 2.773054 3.096608 4.291070 4.178074 2.655352 4.731640 3.840370 4.289536 5.035445 4.855292 6.637074 7.354722 0.000000 5.215243 6.370259 6.098225 5.325127 2.757249 2.192176 2.815834 1.098123 3.871965 4.086568 3.175965 4.374026 2.129632 2.988041 4.901505 4.378463 3.383624 5.109961 3.030795 4.241093 4.757844 4.271739 7.438772 6.674050 3.086555 0.000000 6.139225 7.448484 6.093196 4.852590 2.775396 2.181025 3.458927 1.095380 4.635530 4.159339 3.904141 4.955281 2.127710 3.385915 5.845016 5.292160 2.700306 6.115965 2.602309 4.518618 4.755487 3.977779 8.307512 6.939539 2.491892 1.770737 0.000000 6.564353 6.323671 8.585267 8.460845 2.126430 2.645951 3.101747 4.124749 2.886689 1.098694 4.398381 2.169190 5.081632 5.190629 4.087573 5.243200 2.713312 5.121492 6.247887 6.424929 7.371010 7.298016 6.783549 9.611869 2.467484 4.653339 4.404399 0.000000 7.476534 6.988441 9.738799 9.387150 2.123627 3.384347 3.898813 4.622226 3.437876 1.097332 5.316086 2.132708 5.887294 6.164066 4.617944 6.120490 2.578523 5.837915 7.050371 7.516883 8.449773 8.248794 7.662884 10.633423 3.674171 4.795997 4.834124 1.766134 0.000000 6.121729 4.950748 9.354845 9.723067 3.393470 3.859470 3.346286 5.290026 2.141331 2.146081 4.538555 1.096672 6.125378 5.817498 2.694746 4.788994 4.531430 4.048544 7.487015 7.003637 8.213298 8.425701 5.466693 10.168132 4.146177 5.446039 5.930348 2.418930 2.495490 0.000000 6.036574 5.138674 9.188709 9.293012 2.792856 3.497213 3.107650 4.601959 2.120125 2.158059 4.341367 1.097496 5.632662 5.525892 2.882994 4.729216 4.047915 4.148794 6.971308 6.828043 7.963443 8.026266 6.049062 9.844640 4.209973 4.422105 5.269301 3.063833 2.394279 1.771777 0.000000 4.481514 2.603142 8.607262 9.577230 4.866653 4.705642 3.416010 5.818246 2.158334 4.167722 3.911955 2.704372 6.182195 5.392545 1.087556 3.397679 6.280236 2.148419 7.571006 6.293309 7.658529 8.217058 3.287795 9.172711 5.151336 5.799094 6.762199 4.475030 4.792563 2.534820 2.918330 0.000000 7.614743 8.127034 8.329935 7.385137 2.136894 2.702684 4.099052 3.371385 4.631195 2.722372 5.189583 4.168937 4.535740 5.311724 6.010694 6.442937 1.095790 6.789599 5.261062 6.533794 7.045642 6.495534 8.747202 9.391159 2.435560 4.019974 2.958230 2.584540 2.993372 4.804751 4.699533 6.633731 0.000000 7.613033 8.322480 8.184652 6.920044 2.126874 2.781605 4.228295 2.731498 4.911302 3.358125 5.215786 4.557612 4.133677 5.175547 6.284986 6.521898 1.093746 6.975731 4.733378 6.449490 6.842057 6.103911 9.183590 9.053108 3.098183 2.989041 2.135816 3.744117 3.566685 5.448598 4.735514 6.966545 1.780588 0.000000 8.285264 8.460988 9.513094 8.515576 2.117754 3.405156 4.623389 4.012066 4.827367 2.598798 5.889985 3.968283 5.447609 6.227225 6.192283 7.038669 1.096459 7.169142 6.265646 7.572733 8.172102 7.601675 9.246444 10.424325 3.651220 4.215623 3.703278 3.031001 2.298733 4.643032 4.108170 6.638231 1.774727 1.742140 0.000000 6.259861 8.266517 4.533041 2.610913 5.072852 4.098259 4.916810 2.724105 6.290933 6.389114 4.654889 6.984113 2.163713 3.430343 7.238268 5.896323 5.041710 7.070766 1.087618 3.870217 3.388825 2.147523 9.068058 5.275113 4.190391 3.156423 2.379591 6.512570 7.162830 7.940152 7.322172 8.275467 5.104849 4.374968 6.036313 0.000000 2.226407 4.765480 2.556614 4.504575 6.377501 4.933693 4.183611 4.706313 5.168144 6.922218 2.819114 6.591881 3.415616 2.187425 5.141763 2.809012 7.298433 4.131453 3.864087 1.084549 2.115171 3.371163 5.133334 3.256004 4.923033 5.111572 5.493929 6.843737 8.007998 7.166201 7.144762 6.148533 7.282432 7.329458 8.319075 4.951440 0.000000 0.972225 2.134412 5.412692 7.308112 6.826958 5.734614 4.340726 5.971264 4.525477 6.955653 3.230060 5.991090 5.253941 3.907709 3.703243 1.925317 8.135587 2.318455 6.196529 3.764203 5.001995 6.093164 2.725614 5.578047 6.053943 6.005104 7.019931 7.090027 7.943295 6.341358 6.316565 4.380563 8.359846 8.388375 8.944536 7.216505 3.063818 0.000000 6.448938 9.036664 2.264018 0.972633 8.081318 6.767996 6.997579 5.679547 8.364230 9.169957 6.063721 9.460964 4.332480 4.597724 8.878514 6.792889 8.302461 8.183384 3.178399 3.788439 2.397365 1.908767 9.552622 2.790528 6.643455 6.109169 5.722089 9.103412 10.116709 10.279335 9.927282 9.963507 8.184193 7.810334 9.366547 3.554509 4.441642 7.318826 0.000000 4.148438 2.077710 8.321028 10.022127 7.070030 6.440430 5.022312 7.450524 4.286594 6.419861 4.808479 5.219170 7.264634 6.071689 3.079707 3.742447 8.407230 2.703456 8.494658 6.396103 7.761660 8.711062 1.094600 8.865276 6.531665 7.663331 8.424298 6.317480 7.201836 4.880682 5.729466 2.915895 8.485116 9.081628 8.953835 9.413399 5.791919 3.680073 10.144848 0.000000 3.992621 2.050682 8.296140 10.285940 8.260718 7.508168 6.001794 8.264498 5.442135 7.808540 5.457721 6.541338 7.876252 6.567591 4.126792 4.127120 9.652029 3.282355 9.002781 6.629816 7.935940 9.029063 1.093420 8.575056 7.711842 8.348924 9.305911 7.824031 8.623811 6.359450 6.885379 4.043556 9.814315 10.200842 10.255315 9.988814 5.862413 3.191855 10.293666 1.777304 0.000000 2.949504 2.083936 6.851664 8.846834 7.353595 6.398766 4.980977 7.126746 4.731154 7.019196 4.281617 5.991543 6.586188 5.241241 3.685660 3.074491 8.649345 2.673241 7.645553 5.204935 6.492547 7.605688 1.094717 7.327564 6.431967 7.396333 8.112683 6.880108 7.956870 5.922693 6.553328 4.001801 8.676041 9.169751 9.371854 8.656868 4.410502 2.453573 8.838072 1.793377 1.777378 0.000000 4.166485 6.792362 2.077880 4.185089 8.559268 7.171489 6.593794 6.420657 7.633681 9.367579 5.236918 9.043736 5.008115 4.294534 7.554033 5.160574 9.363107 6.428307 4.770919 3.079447 2.701190 3.731836 7.287608 1.094589 7.328778 6.537700 7.057676 9.444532 10.406054 9.743766 9.391345 8.524607 9.468666 9.113100 10.390819 5.669013 2.898841 4.715887 3.734562 8.161700 7.730341 6.618145 0.000000 5.553532 8.214387 2.084014 2.966640 8.769032 7.425832 7.203889 6.381473 8.417972 9.784298 6.000756 9.705318 4.974937 4.752914 8.600403 6.294580 9.331071 7.643635 4.259189 3.691735 2.675466 3.067312 8.805597 1.094596 7.558835 6.505097 6.773707 9.876084 10.774728 10.514698 10.030451 9.632114 9.419453 8.896718 10.369843 4.907692 3.979097 6.243029 2.443378 9.603967 9.345115 8.150015 1.793382 0.000000 5.681554 8.315702 2.050670 4.068983 9.723373 8.289989 7.895166 7.483718 9.022709 10.567382 6.578059 10.401872 5.991624 5.460452 9.030569 6.629655 10.358920 7.931565 5.427452 4.132977 3.281992 4.118153 8.638935 1.093391 8.270438 7.749040 7.941566 10.522809 11.616458 11.083498 10.842788 10.024968 10.326213 10.059767 11.427780 6.202964 4.003304 6.239936 3.279719 9.469018 9.086206 7.838382 1.777123 1.777216 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3061660 0.1870393 0.1190620</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2398 2.1569 1.1428</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.6427 -11.4952 1.9667</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.9224 9.2610 -15.1834 7.6427 -11.4952 1.9667</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">54.4641 66.2995 -5.5264 -30.8974 56.8713 -6.2089 1.3208 3.6832 22.4678 -19.2998</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6042.0149 -3749.7668 -310.2637 245.4163 -75.0366 -76.5190 82.7415 36.3735 -9.1928 -1807.8087 -1253.0236 -788.2252 -27.5162 -88.3816 -31.0610</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.576427"
                                 y3="2.790008"
                                 z3="-0.240995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.823032"
                                 y3="3.776155"
                                 z3="-0.071428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.848162"
                                 y3="0.600692"
                                 z3="0.060115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.9387"
                                 y3="-1.965937"
                                 z3="-0.703738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.323446"
                                 y3="-2.739984"
                                 z3="0.097584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.086002"
                                 y3="-1.922461"
                                 z3="0.229249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.355953"
                                 y3="-0.414517"
                                 z3="0.124269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.029036"
                                 y3="-2.299864"
                                 z3="-0.832311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.665535"
                                 y3="0.106131"
                                 z3="0.210098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.426951"
                                 y3="-2.187389"
                                 z3="0.920592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.216845"
                                 y3="0.452969"
                                 z3="-0.039793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.856772"
                                 y3="-0.826528"
                                 z3="0.359733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.242428"
                                 y3="-1.507929"
                                 z3="-0.587666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.138455"
                                 y3="-0.141366"
                                 z3="-0.185249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.882614"
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                           <atom elementType="C"
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                                 x3="-0.460012"
                                 y3="1.849511"
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                                 x3="-1.783588"
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                                 z3="0.007069">
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                           <atom elementType="C"
                                 id="a19"
                                 x3="2.509506"
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                           <atom elementType="C"
                                 id="a20"
                                 x3="2.335716"
                                 y3="0.598573"
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.585682"
                                 y3="-0.011921"
                                 z3="-0.127028">
                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a22"
                                 x3="3.684066"
                                 y3="-1.371129"
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                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.133447"
                                 y3="4.421242"
                                 z3="-0.023207">
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                                 id="a24"
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                                 y3="2.009649"
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                                 x3="-0.620005"
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                                 x3="-0.454379"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
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                                 id="a41"
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                                 z3="-0.117365">
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                                 id="a42"
                                 x3="-3.639568"
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                                 z3="0.939342">
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                                 id="a43"
                                 x3="4.365993"
                                 y3="2.149082"
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                                 id="a44"
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                                 y3="2.634578"
                                 z3="-0.30541">
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                                 id="a45"
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                                 z3="0.522787">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a39" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 21 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2075999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,24,23,12,10,8,19,15,20,9,13,14,6,22,21,18,7,11,16,5,4,1,3,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:45OOOONCC3CC3CC3CC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s5;s7;s9s10;s8;s11s13;s9;s1s11;s5;s2s15s16;s13;s14;s3s20;s4s19s21;s2;s3;s6;s8;s8;s10;s10;s12;s12;s15;s17;s17;s17;s19;s20;s1;s4;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 6.212044 5.119905 9.566863 9.843676 3.426540 3.940448 3.385605 5.313642 2.169169 2.176123 4.603800 1.107548 6.184928 5.888349 2.702961 4.843000 4.602893 4.067163 7.550763 7.091118 8.293925 8.507858 5.124600 9.788791 4.366280 5.330150 5.965361 2.470788 2.552792 0.000000 6.205442 5.413645 9.340189 9.320100 2.759837 3.482614 3.121166 4.500540 2.161995 2.156408 4.398249 1.107892 5.596452 5.551426 2.989213 4.830637 4.021886 4.256876 6.931362 6.885081 7.991426 8.023526 5.574568 9.724730 4.300785 4.201766 5.122423 3.085784 2.434280 1.784378 0.000000 4.590702 2.817795 8.848393 9.693131 4.900785 4.746580 3.441436 5.807901 2.177482 4.172254 3.967752 2.728228 6.222938 5.453336 1.094815 3.456630 6.332744 2.180156 7.623614 6.375144 7.736242 8.295611 2.649424 8.764424 5.277067 5.649198 6.760227 4.425038 4.854084 2.510393 3.038989 0.000000 7.660619 8.250677 8.302591 7.352723 2.177183 2.762667 4.146629 3.467828 4.709834 2.812346 5.220442 4.263738 4.544666 5.308738 6.100678 6.484378 1.120060 6.847905 5.230445 6.514595 6.993479 6.441155 8.993860 9.166102 2.478255 4.157113 3.076397 2.734559 3.013016 4.950107 4.737467 6.726228 0.000000 7.665773 8.409178 8.143547 6.874686 2.137122 2.767429 4.227006 2.738534 4.921400 3.402979 5.213012 4.572825 4.085111 5.144229 6.321827 6.538863 1.102153 6.998816 4.660030 6.421884 6.784587 6.029650 9.210545 9.141890 3.054155 3.102778 2.073658 3.847039 3.565847 5.500210 4.679500 7.003640 1.798224 0.000000 8.352343 8.586532 9.522383 8.509277 2.114484 3.413425 4.624448 4.034754 4.835929 2.623080 5.902829 3.969894 5.433286 6.220656 6.225389 7.066647 1.104172 7.194442 6.233000 7.569065 8.144118 7.565712 9.141406 10.379214 3.679936 4.279618 3.686250 3.121241 2.262351 4.670509 4.050852 6.666614 1.800919 1.778562 0.000000 6.332862 8.280590 4.520280 2.650214 5.073483 4.094153 4.955195 2.772153 6.321420 6.416601 4.689140 7.007842 2.185516 3.461715 7.296894 5.946287 5.018753 7.125974 1.094584 3.922394 3.425292 2.154850 9.556565 5.837948 4.093990 3.326085 2.424440 6.579849 7.147788 8.012541 7.271113 8.332770 5.097464 4.314937 6.019946 0.000000 2.115178 4.623160 2.804626 4.615247 6.348765 4.893397 4.167553 4.709011 5.162491 6.883763 2.774930 6.598040 3.440312 2.173581 5.148073 2.759437 7.263624 4.119679 3.917741 1.089925 2.172460 3.447618 6.076141 2.625037 4.815790 5.093425 5.549384 6.757845 7.977585 7.203257 7.162772 6.169710 7.249233 7.280655 8.284699 5.012196 0.000000 0.996676 1.984531 5.635975 7.422060 6.896723 5.767662 4.388625 6.013053 4.581468 6.983413 3.264850 6.068976 5.317154 3.956613 3.758535 1.947267 8.198320 2.361071 6.275158 3.801507 5.053973 6.177066 3.372255 5.057356 6.042524 5.996305 7.083804 7.017347 8.017862 6.397802 6.481846 4.457489 8.409205 8.446692 9.009121 7.307902 3.006077 0.000000 6.497204 9.019609 2.115236 0.994523 8.109469 6.787249 7.068999 5.761178 8.442609 9.213643 6.118085 9.538220 4.396085 4.646703 8.983442 6.862720 8.295041 8.278304 3.239844 3.833894 2.437258 1.950092 10.468784 3.513878 6.540550 6.281471 5.831860 9.141790 10.131545 10.404373 9.966847 10.077080 8.160126 7.777446 9.370142 3.609717 4.543358 7.404999 0.000000 4.578988 2.125397 9.342616 10.606044 7.039704 6.667756 5.198917 7.398830 4.263750 6.526677 5.146539 5.058658 7.514773 6.512382 2.905152 4.069790 8.513868 2.769042 8.820030 7.089695 8.452354 9.243635 1.106845 8.971997 7.254889 7.064915 8.451763 6.822136 7.210460 4.907167 5.107421 2.439742 8.970405 9.036680 8.903853 9.643354 6.614761 3.978270 10.833245 0.000000 4.438019 2.052110 9.199364 10.867015 8.264889 7.656851 6.126175 8.354143 5.409926 7.771983 5.733068 6.410242 8.172266 6.958946 4.001084 4.410802 9.718072 3.344787 9.377673 7.199942 8.538862 9.550276 1.099985 8.558406 8.064739 8.156866 9.440043 7.870359 8.560289 6.211773 6.656581 3.744271 10.034080 10.236894 10.222664 10.315971 6.484956 3.580590 10.934449 1.805745 0.000000 4.604240 2.124673 9.267112 10.700141 7.128500 6.685505 5.226247 7.656431 4.285452 6.406160 5.179597 5.079595 7.675937 6.563078 2.920444 4.092625 8.541319 2.783574 8.981766 7.041723 8.438604 9.328057 1.106845 8.791891 7.011382 7.579332 8.684864 6.403421 7.139961 4.690362 5.479596 2.441507 8.784337 9.201119 8.969201 9.860872 6.463190 4.018520 10.874569 1.809928 1.805544 0.000000 4.193112 6.574358 2.126415 4.673077 8.392946 6.910623 6.405623 6.652240 7.424124 8.933088 5.104474 8.810526 5.217618 4.276673 7.389755 5.067870 9.092882 6.316886 5.135724 2.909043 2.778537 4.090788 7.970703 1.106835 6.557476 7.196710 7.275567 8.622272 10.020941 9.342626 9.472584 8.362150 8.868729 9.056374 10.164473 6.124339 2.428901 4.815184 4.137640 8.674398 8.182978 8.282757 0.000000 3.776711 6.281459 2.125812 4.655179 8.577591 7.113083 6.483251 6.617926 7.474487 9.231788 5.067590 8.931000 5.185870 4.246222 7.333405 4.878168 9.395785 6.146981 5.107069 2.884829 2.760258 4.066995 7.698354 1.106566 7.039113 6.901199 7.323994 9.133351 10.313926 9.552526 9.411076 8.301992 9.381672 9.250248 10.446261 6.096055 2.397934 4.332954 4.126763 8.268599 7.831064 8.238401 1.807402 0.000000 5.420085 7.905879 2.052475 4.535808 9.665102 8.179036 7.771454 7.633962 8.863368 10.370510 6.429465 10.261679 6.125654 5.409617 8.844200 6.422744 10.290762 7.720202 5.709666 3.991044 3.341105 4.417112 9.316117 1.100152 7.911245 8.077825 8.161664 10.153429 11.442520 10.881663 10.822077 9.834803 10.125924 10.093043 11.380142 6.571923 3.719627 5.996400 3.726565 9.952621 9.441009 9.759555 1.806830 1.807983 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2984112 0.1834024 0.1165839</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= 272 272 273 273 273 MxSgAt= 45 MxSgA2= 45.</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17391 NPrTT= 88977 LenC2= 14985 LenP2D= 46957.</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= 282 RedAO= T EigKep= 2.00D-04 NBF= 282</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</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= 272 272 272 272 272 MxSgAt= 45 MxSgA2= 45.</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">-1090.46368637187</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.57091491707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107228545193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.77080264626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.199887729199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.79483882920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024036182937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.81315936223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018320533033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.81545073459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002291372354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.81550369287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052958280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.81551994628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016253415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.81552264321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002696930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.81545946214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000063181070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.81545986495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000402812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.81545985303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000011922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.81546000359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000150560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.81546001337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.81546001391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.81546001391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.81546001391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-1090.81546001</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.087081670294e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.738765025288e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.464702295680e+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=807737704.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      260596 IEndB=      260596 NGot=   939524096 MDV=   143118845</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   143118845 LenY=   143038880</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=  39903 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-4.87770035e-01 8.48570760e-01 4.49598550e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039172112 0.001891891 0.004904317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005842869 0.032680731 -0.033046129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030038437 0.006580687 0.035198295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018647137 -0.022680820 -0.005708551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003404868 0.000744436 -0.004290186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003793482 0.004673680 -0.017078135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007904349 -0.005298563 0.002943723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001938225 0.000622788 0.006559800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001213420 -0.006479870 -0.002963172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006046360 0.006626389 -0.010182901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011386698 -0.006536901 0.000772820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000222460 -0.001115785 0.003092364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000754318 -0.010564735 -0.003077899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006786229 0.007696910 0.001704761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005253408 -0.001985449 0.002429791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006585487 -0.001838037 -0.004046409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002269046 -0.004349055 -0.010144980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020293325 -0.035004029 0.008693754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011130303 -0.006102986 -0.000298552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003316577 0.003990599 0.005294703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038159208 0.003909116 -0.007016702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007947478 -0.006684268 -0.003828427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004032302 0.011461800 0.015287527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007535026 0.011554457 -0.012800230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006388430 -0.003635891 0.013858253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007454700 -0.000465561 -0.005336902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000432292 -0.005618663 -0.000435149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001296922 0.001844313 0.014208261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000756448 -0.006951125 -0.001691254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006332459 0.003028309 0.002401475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003640067 -0.003125026 -0.005128190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004891174 0.003186357 -0.000509161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003932254 -0.003374737 0.014185519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006247556 -0.000982524 -0.002193646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006231164 0.000155267 -0.000639272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002138673 -0.004438910 -0.000060929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003530721 0.005067864 -0.002225188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009782705 0.016046407 -0.006818286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014201290 0.011058557 0.008031219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005176353 -0.002454021 0.006800866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001121740 0.004401129 -0.003667710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005949855 -0.000332260 0.008754529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004544338 0.004453616 -0.006360941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002782581 -0.003944415 -0.009807635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003459083 0.002288329 0.004234558</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.039172112</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010510583</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">-1090.85031200938</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.85036418553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052176151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.85036427150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.85036447329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000201794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.85036455503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.85036457086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.85036457144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.85036457147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.85036457149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-1090.85036457</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">1.085594017992e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.690782486226e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.441832729231e+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=807737704.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      260596 IEndB=      260596 NGot=   939524096 MDV=   143118845</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   143118845 LenY=   143038880</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=  39903 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="282">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="282">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="282">-18.806344 -18.794440 -18.782655 -18.776748 -13.985141 -9.961990 -9.960621 -9.957415 -9.952928 -9.951555 -9.949806 -9.925465 -9.914533 -9.910936 -9.905743 -9.904479 -9.902609 -9.902498 -9.901432 -9.900788 -9.893115 -9.890498 -9.889602 -9.887502 -0.985778 -0.974335 -0.953170 -0.947746 -0.841045 -0.784985 -0.765664 -0.721673 -0.706170 -0.691559 -0.674092 -0.660479 -0.650753 -0.636842 -0.616881 -0.595364 -0.564465 -0.562101 -0.545643 -0.534474 -0.510590 -0.501694 -0.486840 -0.475600 -0.460580 -0.459200 -0.436648 -0.423953 -0.422484 -0.420436 -0.410800 -0.405844 -0.401842 -0.394411 -0.389966 -0.382292 -0.374875 -0.373301 -0.369514 -0.360873 -0.351868 -0.350521 -0.342678 -0.338765 -0.327744 -0.322451 -0.317049 -0.314474 -0.305196 -0.304137 -0.295132 -0.293208 -0.284142 -0.280850 -0.275519 -0.274056 -0.266404 -0.252438 -0.214935 -0.195586 -0.177744 -0.162289 -0.159668 -0.048025 -0.019230 -0.010764 0.013472 0.017940 0.029269 0.077461 0.084345 0.087881 0.091092 0.094316 0.098280 0.102949 0.103487 0.109714 0.119049 0.126066 0.127279 0.138746 0.145456 0.148401 0.151786 0.153260 0.158387 0.161895 0.165949 0.168579 0.170708 0.172304 0.173553 0.183971 0.192577 0.194038 0.198654 0.200781 0.206480 0.208642 0.212518 0.221841 0.222728 0.228692 0.233595 0.246093 0.248699 0.257834 0.268426 0.268667 0.273441 0.279401 0.281383 0.288498 0.291742 0.297511 0.301049 0.301515 0.315506 0.316541 0.318560 0.326016 0.337093 0.339945 0.343461 0.349081 0.357275 0.361797 0.364369 0.373311 0.380267 0.384598 0.389696 0.391890 0.401172 0.403587 0.412422 0.414931 0.417933 0.423755 0.429056 0.432099 0.440778 0.450830 0.452066 0.460142 0.469606 0.476450 0.485435 0.492070 0.510330 0.518679 0.520826 0.531673 0.539129 0.550849 0.562966 0.576102 0.583632 0.592848 0.599442 0.603802 0.608788 0.619159 0.636027 0.638165 0.665009 0.668703 0.671419 0.709466 0.713903 0.721020 0.733705 0.748829 0.763092 0.780262 0.782187 0.790554 0.811357 0.818272 0.832471 0.851185 0.861347 0.863908 0.872215 0.897567 0.911295 0.917734 0.933087 0.937056 0.951617 0.964032 0.975633 0.987262 0.989267 1.013048 1.017648 1.024671 1.040214 1.049200 1.059441 1.063474 1.072106 1.079827 1.089091 1.099392 1.115237 1.120026 1.128215 1.135940 1.147059 1.156190 1.172282 1.178868 1.186387 1.200719 1.208995 1.242967 1.248652 1.265868 1.280219 1.304137 1.323379 1.368328 1.373927 1.398198 1.426452 1.473578 1.489545 1.640109 1.743222 1.759560 1.802712 1.822339 22.289468 22.454457 22.504281 22.517248 22.547408 22.563036 22.597016 22.615575 22.624990 22.660241 22.668427 22.690474 22.706708 22.739603 22.745570 22.751905 22.776719 22.829545 22.848817 31.575878 41.526951 41.538462 41.556229 41.566517</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="282">29.117003 29.117031 29.116896 29.116913 22.049015 15.958503 15.954432 15.954099 15.955102 15.954688 15.958501 15.957936 15.957941 15.953111 15.957119 15.953579 15.952846 15.953424 15.952901 15.953707 15.955885 15.952344 15.953206 15.955157 2.458406 2.465272 2.659321 2.665533 1.670966 1.559507 1.567212 1.555336 1.640965 1.611256 1.658734 1.584747 1.719354 1.626962 1.670875 1.599345 1.616264 1.549222 1.573823 1.537464 1.686230 1.703187 1.560771 1.568281 1.508461 1.449635 1.423614 1.285467 1.223391 1.333068 1.178187 1.441430 1.323942 1.394042 1.210056 1.335610 1.428353 1.197151 1.348870 1.312650 1.338246 1.231345 1.484628 1.465604 1.252522 1.435865 1.426982 1.481517 2.130909 1.811189 1.746499 1.952154 1.870501 1.793995 1.729770 1.676837 1.738686 1.493069 1.550393 1.493174 1.723645 1.759922 1.645256 1.599976 1.595762 1.641327 1.731505 1.934938 1.912303 1.258805 1.366651 1.557795 1.525863 1.415832 1.502303 1.498358 1.584946 1.433839 1.599790 1.276493 1.590928 1.685422 1.349021 1.453335 1.775618 1.454008 1.170807 1.322735 1.516572 1.213141 1.200109 1.602821 1.253142 1.497109 1.534860 1.158709 1.805661 1.961713 1.650728 1.668075 1.789962 1.561605 1.177992 1.563265 1.176712 1.681885 1.425651 1.763601 1.755945 1.723035 1.467129 1.484102 1.539011 1.793818 1.693057 1.684767 1.846365 1.616326 1.523441 1.635260 1.823948 1.449744 1.610579 1.822165 1.842468 1.798173 1.796397 1.981838 1.598339 1.730486 1.929649 2.165231 2.102356 2.189765 2.095866 1.884703 1.804506 2.078935 2.093526 1.810788 1.811443 1.828984 2.170659 1.793890 2.356907 1.985455 2.069176 2.205559 2.024372 2.059908 1.793889 1.942098 2.156670 1.910442 2.263570 2.155873 2.049614 2.209876 2.313224 2.259034 2.099931 2.383448 2.648695 2.407423 2.207888 2.322131 2.638390 2.766406 2.914616 2.499743 2.500094 2.550637 2.511299 2.377986 2.467531 2.275270 2.459897 2.343171 2.671198 2.490532 2.628220 2.506173 2.942018 2.748063 2.715699 2.728838 2.642027 2.653605 2.751968 2.827276 3.054917 2.818412 2.837692 2.784855 2.705271 2.703152 2.900850 2.696334 2.528337 2.712569 2.601506 2.606616 2.761056 2.831318 2.723833 2.754773 2.982687 2.845390 2.749171 2.802194 2.868465 2.810146 2.843153 2.919505 2.886395 3.026852 2.866580 3.019759 2.982808 3.124653 2.906415 3.164921 2.818945 2.861073 3.075419 3.142778 2.950816 2.973649 2.992457 4.027736 5.037478 5.098904 5.356732 5.332479 57.408830 57.406216 57.389859 57.390525 57.405068 57.414120 57.402556 57.408931 57.407362 57.410531 57.403917 57.397979 57.389266 57.400062 57.401557 57.399828 57.398348 57.385818 57.390767 80.071167 105.846073 105.845036 105.840710 105.840487</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.085594017992D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8501.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jul  8 20:59:00 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="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.437386 -0.296668 -0.288814 -0.407244 -0.088384 -0.147707 0.046167 -0.688289 0.436104 -0.415663 0.129241 -0.552684 0.434909 0.192396 -0.613211 -0.038580 -0.663638 0.149821 -0.626868 -0.474161 0.105937 0.152262 -0.536511 -0.535096 0.218408 0.257210 0.229761 0.195853 0.221482 0.207650 0.240426 0.258834 0.192797 0.238485 0.230706 0.262128 0.294482 0.375968 0.367719 0.230394 0.238649 0.218757 0.235462 0.212903 0.235995</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="82">-9.96199 -9.96062 -9.95741 -9.95293 -9.95155 -9.94981 -9.92547 -9.91453 -9.91094 -9.90574 -9.90448 -9.90261 -9.90250 -9.90143 -9.90079 -9.89311 -9.89050 -9.88960 -9.88750 -0.98578 -0.97434 -0.95317 -0.94775 -0.84104 -0.78498 -0.76566 -0.72167 -0.70617 -0.69156 -0.67409 -0.66048 -0.65075 -0.63684 -0.61688 -0.59536 -0.56446 -0.56210 -0.54564 -0.53447 -0.51059 -0.50169 -0.48684 -0.47560 -0.46058 -0.45920 -0.43665 -0.42395 -0.42248 -0.42044 -0.41080 -0.40584 -0.40184 -0.39441 -0.38997 -0.38229 -0.37487 -0.37330 -0.36951 -0.36087 -0.35187 -0.35052 -0.34268 -0.33877 -0.32774 -0.32245 -0.31705 -0.31447 -0.30520 -0.30414 -0.29513 -0.29321 -0.28414 -0.28085 -0.27552 -0.27406 -0.26640 -0.25244 -0.21494 -0.19559 -0.17774 -0.16229 -0.15967</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="195">-0.04802 -0.01923 -0.01076 0.01347 0.01794 0.02927 0.07746 0.08435 0.08788 0.09109 0.09432 0.09828 0.10295 0.10349 0.10971 0.11905 0.12607 0.12728 0.13875 0.14546 0.14840 0.15179 0.15326 0.15839 0.16189 0.16595 0.16858 0.17071 0.17230 0.17355 0.18397 0.19258 0.19404 0.19865 0.20078 0.20648 0.20864 0.21252 0.22184 0.22273 0.22869 0.23359 0.24609 0.24870 0.25783 0.26843 0.26867 0.27344 0.27940 0.28138 0.28850 0.29174 0.29751 0.30105 0.30152 0.31551 0.31654 0.31856 0.32602 0.33709 0.33994 0.34346 0.34908 0.35728 0.36180 0.36437 0.37331 0.38027 0.38460 0.38970 0.39189 0.40117 0.40359 0.41242 0.41493 0.41793 0.42376 0.42906 0.43210 0.44078 0.45083 0.45207 0.46014 0.46961 0.47645 0.48543 0.49207 0.51033 0.51868 0.52083 0.53167 0.53913 0.55085 0.56297 0.57610 0.58363 0.59285 0.59944 0.60380 0.60879 0.61916 0.63603 0.63816 0.66501 0.66870 0.67142 0.70947 0.71390 0.72102 0.73370 0.74883 0.76309 0.78026 0.78219 0.79055 0.81136 0.81827 0.83247 0.85119 0.86135 0.86391 0.87222 0.89757 0.91130 0.91773 0.93309 0.93706 0.95162 0.96403 0.97563 0.98726 0.98927 1.01305 1.01765 1.02467 1.04021 1.04920 1.05944 1.06347 1.07211 1.07983 1.08909 1.09939 1.11524 1.12003 1.12822 1.13594 1.14706 1.15619 1.17228 1.17887 1.18639 1.20072 1.20899 1.24297 1.24865 1.26587 1.28022 1.30414 1.32338 1.36833 1.37393 1.39820 1.42645 1.47358 1.48954 1.64011 1.74322 1.75956 1.80271 1.82234 22.28947 22.45446 22.50428 22.51725 22.54741 22.56304 22.59702 22.61558 22.62499 22.66024 22.66843 22.69047 22.70671 22.73960 22.74557 22.75190 22.77672 22.82954 22.84882 31.57588 41.52695 41.53846 41.55623 41.56652</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="282">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="282">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="282">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="282">1.13229 0.85946 0.94428 0.90711 1.14582 1.00939 1.30305 0.40533 0.23357 0.53008 1.13227 0.85948 0.93403 0.90634 1.09720 1.01825 1.32759 0.31861 0.24946 0.49766 1.13228 0.85946 0.93583 0.90542 1.10214 1.03314 1.30463 0.34067 0.23590 0.47580 1.13230 0.85945 0.94803 0.89950 0.98199 1.17821 1.29610 0.22150 0.39788 0.51603 1.15941 0.83083 0.82955 0.78371 0.92387 0.89347 1.18704 0.08450 0.04802 0.37073 1.17435 0.81394 0.72401 0.63284 0.82872 0.85510 0.90927 0.01986 0.04469 0.14473 1.17433 0.81368 0.74415 0.47398 0.91250 0.88979 0.79316 -0.02446 -0.05435 0.21643 1.17423 0.81406 0.72092 0.68754 0.87576 0.91326 0.89814 0.18610 0.23052 0.17806 1.17433 0.81378 0.74619 0.43721 0.90795 0.90407 0.78707 -0.20623 -0.18780 0.20250 1.17434 0.81417 0.73022 0.63585 0.85496 0.89360 0.87982 0.12020 0.11354 0.18401 1.17428 0.81375 0.74188 0.50228 0.91326 0.90036 0.80937 -0.07012 -0.15552 0.23820 1.17423 0.81413 0.72282 0.65419 0.88902 0.87708 0.92031 0.18090 0.11377 0.20481 1.17435 0.81376 0.74924 0.42529 0.90849 0.89703 0.78407 -0.09081 -0.24738 0.14086 1.17429 0.81376 0.74156 0.50640 0.89625 0.90629 0.81594 -0.10486 -0.09592 0.16500 1.17426 0.81397 0.73946 0.57639 0.91920 0.91684 0.81849 0.20788 0.15252 0.29548 1.17434 0.81379 0.75817 0.39555 0.82417 0.88497 0.84873 0.09675 0.04705 0.21341 1.17428 0.81428 0.73420 0.69570 0.94573 0.80326 0.92985 0.22682 0.10389 0.21410 1.17436 0.81388 0.76285 0.32423 0.95608 0.74346 0.86025 -0.06043 -0.02405 0.22194 1.17429 0.81400 0.74335 0.57187 0.90658 0.92710 0.81343 0.17002 0.23242 0.26527 1.17427 0.81390 0.74283 0.58375 0.89712 0.95280 0.79885 0.03827 0.20088 0.27079 1.17436 0.81391 0.76063 0.33959 0.81327 0.88452 0.86205 0.01857 -0.06136 0.21440 1.17439 0.81392 0.76805 0.33987 0.81571 0.89944 0.83500 -0.00838 0.04354 0.18997 1.17435 0.81431 0.74891 0.68422 0.74925 0.91225 0.97016 0.08758 0.18898 0.18862 1.17436 0.81431 0.74889 0.68558 0.97874 0.70271 0.95014 0.22123 0.06671 0.18293 0.50742 0.28904 0.50729 0.24866 0.51711 0.25675 0.51111 0.29832 0.51692 0.27107 0.51314 0.28217 0.51050 0.25570 0.51533 0.23604 0.50845 0.30319 0.51566 0.25400 0.51393 0.26248 0.51265 0.22853 0.50928 0.18119 0.46756 0.14573 0.47250 0.14880 0.51145 0.26128 0.51290 0.24629 0.51166 0.26246 0.51167 0.26127 0.51117 0.25612 0.51338 0.24979</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.470364 -0.340906 -0.325273 -0.430989 -0.111130 -0.147529 0.060788 -0.678586 0.420926 -0.400708 0.132255 -0.551263 0.445084 0.181280 -0.614503 -0.056928 -0.642115 0.227423 -0.618326 -0.473467 0.180061 0.128475 -0.518628 -0.525596 0.203536 0.244045 0.226138 0.190569 0.212012 0.204686 0.233800 0.248631 0.188357 0.230340 0.223585 0.258818 0.309534 0.386702 0.378704 0.227278 0.240803 0.225880 0.227065 0.232709 0.236827</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">-1.26474175e+00 1.56071877e+00 6.73658099e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.2147 3.9670 1.7123</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3854</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-123.0791 -119.2931 -145.3901</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.7606 1.5439 -1.5021</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.1750 9.9610 -16.1360 4.7606 1.5439 -1.5021</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-38.3410 101.7012 13.6847 -67.0868 119.9437 34.1310 -11.2729 10.9876 8.6223 8.4853</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6263.2300 -3873.7444 -362.1859 308.6375 292.7547 3.0848 -40.0010 252.1345 -26.4954 -1681.8051 -1259.0252 -815.3436 -31.0942 83.0079 42.1201</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1090.8503646</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.973E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.904E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.5909412,7.405773,-11.9967141,3.5393627,1.1478237,-1.1167463</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H21N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.2647417 1.5607188 0.6736581</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.57642745"
                        y3="2.79000785"
                        z3="-0.24099498">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000002596 0.000003850 0.000008713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000012903 0.000041329 0.000046413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000037673 0.000012941 0.000032710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000057460 -0.000034460 0.000002053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000022313 0.000037950 0.000102990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000116980 0.000003319 0.000014901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000011647 -0.000038278 -0.000016273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000044113 -0.000029181 -0.000062403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000050948 0.000040928 -0.000001634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000034869 -0.000041303 -0.000064506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000019131 -0.000016684 -0.000000887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000010795 0.000052637 0.000027198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000369 -0.000019363 0.000011952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000013801 0.000045504 0.000008357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000005929 -0.000071514 0.000050005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002909 0.000028530 -0.000035210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002158 0.000060310 -0.000051246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003411 0.000016639 -0.000014929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002245 -0.000009708 0.000000005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000071208 -0.000023081 0.000024731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000029567 -0.000037734 -0.000015347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000062527 0.000052385 -0.000006193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000011066 0.000016829 -0.000053759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000019430 -0.000006871 0.000008554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000033661 -0.000010027 0.000003368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006567 -0.000002946 0.000006669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000012922 -0.000013919 0.000009638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000013264 0.000011633 0.000013466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001094 -0.000004023 -0.000008753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000011900 0.000004332 -0.000027603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000008803 -0.000029629 -0.000014820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000995 0.000026855 -0.000018259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000014395 -0.000009163 0.000018418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000020391 -0.000009721 -0.000007662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000002421 -0.000001466 0.000012623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000001527 -0.000003560 0.000000547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000022061 0.000000035 -0.000000657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000001527 -0.000038869 -0.000016290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000018476 -0.000012437 0.000007757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000016501 -0.000029734 -0.000008889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000004199 0.000002221 0.000024133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000020876 0.000002421 0.000003111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000015974 0.000005955 0.000000374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000014403 0.000024182 -0.000007882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000002145 0.000002881 -0.000005479</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.82303163"
                        y3="3.77615454"
                        z3="-0.0714284"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.84816234"
                        y3="0.60069215"
                        z3="0.06011544"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.93869992"
                        y3="-1.96593663"
                        z3="-0.70373773"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.32344623"
                        y3="-2.73998447"
                        z3="0.09758421"/>
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                        id="a6"
                        x3="-1.08600184"
                        y3="-1.92246077"
                        z3="0.22924934"/>
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                        id="a7"
                        x3="-1.35595329"
                        y3="-0.41451737"
                        z3="0.12426876"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.0290355"
                        y3="-2.29986394"
                        z3="-0.83231147"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.66553538"
                        y3="0.10613135"
                        z3="0.21009829"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.4269506"
                        y3="-2.18738877"
                        z3="0.92059176"/>
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                        id="a11"
                        x3="-0.216845"
                        y3="0.45296864"
                        z3="-0.03979256"/>
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                        x3="-3.85677225"
                        y3="-0.82652792"
                        z3="0.3597329"/>
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                        x3="1.24242827"
                        y3="-1.50792949"
                        z3="-0.58766638"/>
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                        x3="1.13845534"
                        y3="-0.14136561"
                        z3="-0.18524938"/>
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                        x3="-2.88261413"
                        y3="1.50750596"
                        z3="0.14919482"/>
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                        id="a16"
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                        y3="1.84951139"
                        z3="-0.0821547"/>
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                        x3="-2.09276821"
                        y3="-4.16790574"
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                        x3="-1.78358835"
                        y3="2.3619753"
                        z3="0.00706924"/>
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                        z3="-0.75657546"/>
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                        z3="-0.12702832"/>
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                        x3="-3.90324205"
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                        x3="-1.68517702"
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                        x3="-3.04924943"
                        y3="-4.71324405"
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                        id="a36"
                        x3="2.59774549"
                        y3="-3.15487122"
                        z3="-1.06429691"/>
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                        id="a37"
                        x3="2.26025718"
                        y3="1.64641306"
                        z3="0.33423209"/>
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                        id="a38"
                        x3="0.14620886"
                        y3="3.68707063"
                        z3="-0.30060208"/>
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                        id="a39"
                        x3="5.63184185"
                        y3="-1.28313546"
                        z3="-0.49779464"/>
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                        id="a40"
                        x3="-3.77257947"
                        y3="4.08196584"
                        z3="-0.86076753"/>
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                        id="a41"
                        x3="-2.93644266"
                        y3="5.49933764"
                        z3="-0.11736514"/>
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                        id="a42"
                        x3="-3.63956776"
                        y3="4.21521411"
                        z3="0.93934188"/>
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                        id="a43"
                        x3="4.36599313"
                        y3="2.14908173"
                        z3="1.43548642"/>
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                        id="a44"
                        x3="4.34938941"
                        y3="2.63457822"
                        z3="-0.30541002"/>
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                        id="a45"
                        x3="5.91902794"
                        y3="2.28943041"
                        z3="0.52278733"/>
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               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a39" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2075999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,24,23,12,10,8,19,15,20,9,13,14,6,22,21,18,7,11,16,5,4,1,3,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:45OOOONCC3CC3CC3CC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s5;s7;s9s10;s8;s11s13;s9;s1s11;s5;s2s15s16;s13;s14;s3s20;s4s19s21;s2;s3;s6;s8;s8;s10;s10;s12;s12;s15;s17;s17;s17;s19;s20;s1;s4;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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000133323</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jul-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">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H21NO4)]</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>
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                        id="a1"
                        x3="0.57643"
                        y3="2.79001"
                        z3="-0.2410"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.82303"
                        y3="3.77616"
                        z3="-0.07143"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.84816"
                        y3="0.60069"
                        z3="0.06012"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.9387"
                        y3="-1.96594"
                        z3="-0.70374"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.32345"
                        y3="-2.73998"
                        z3="0.09758"/>
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                        id="a6"
                        x3="-1.0860"
                        y3="-1.92246"
                        z3="0.22925"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.35595"
                        y3="-0.41452"
                        z3="0.12427"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.02904"
                        y3="-2.29986"
                        z3="-0.83231"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.66554"
                        y3="0.10613"
                        z3="0.2101"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.42695"
                        y3="-2.18739"
                        z3="0.92059"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.21685"
                        y3="0.45297"
                        z3="-0.03979"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.85677"
                        y3="-0.82653"
                        z3="0.35973"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.24243"
                        y3="-1.50793"
                        z3="-0.58767"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.13845"
                        y3="-0.14137"
                        z3="-0.18525"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.88261"
                        y3="1.50751"
                        z3="0.1492"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.46001"
                        y3="1.84951"
                        z3="-0.08216"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.09277"
                        y3="-4.16791"
                        z3="0.40564"/>
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                        id="a18"
                        x3="-1.78359"
                        y3="2.36198"
                        z3="0.00707"/>
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                        id="a19"
                        x3="2.50951"
                        y3="-2.10814"
                        z3="-0.75658"/>
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                        id="a20"
                        x3="2.33572"
                        y3="0.59857"
                        z3="0.04393"/>
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                        id="a21"
                        x3="3.58568"
                        y3="-0.01192"
                        z3="-0.12703"/>
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                        id="a22"
                        x3="3.68407"
                        y3="-1.37113"
                        z3="-0.53369"/>
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                        id="a23"
                        x3="-3.13345"
                        y3="4.42124"
                        z3="-0.02321"/>
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                        id="a24"
                        x3="4.8573"
                        y3="2.00965"
                        z3="0.45352"/>
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                        id="a25"
                        x3="-0.62001"
                        y3="-2.10553"
                        z3="1.23912"/>
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                        id="a26"
                        x3="-0.45438"
                        y3="-2.07908"
                        z3="-1.83244"/>
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                        id="a27"
                        x3="0.19801"
                        y3="-3.37881"
                        z3="-0.80153"/>
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                        x3="-3.12717"
                        y3="-2.07965"
                        z3="1.99571"/>
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                        x3="-4.27459"
                        y3="-2.89623"
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                        id="a31"
                        x3="-4.32982"
                        y3="-0.98966"
                        z3="-0.62872"/>
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                        id="a32"
                        x3="-3.90324"
                        y3="1.89762"
                        z3="0.21808"/>
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                        id="a33"
                        x3="-1.68518"
                        y3="-4.33457"
                        z3="1.43551"/>
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                        id="a34"
                        x3="-1.3918"
                        y3="-4.6184"
                        z3="-0.31577"/>
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                        id="a35"
                        x3="-3.04925"
                        y3="-4.71324"
                        z3="0.32231"/>
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                        id="a36"
                        x3="2.59775"
                        y3="-3.15487"
                        z3="-1.0643"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.26026"
                        y3="1.64641"
                        z3="0.33423"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.14621"
                        y3="3.68707"
                        z3="-0.3006"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.63184"
                        y3="-1.28314"
                        z3="-0.4978"/>
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                        id="a40"
                        x3="-3.77258"
                        y3="4.08197"
                        z3="-0.86077"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.93644"
                        y3="5.49934"
                        z3="-0.11737"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.63957"
                        y3="4.21521"
                        z3="0.93934"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.36599"
                        y3="2.14908"
                        z3="1.43549"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.34939"
                        y3="2.63458"
                        z3="-0.30541"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.91903"
                        y3="2.28943"
                        z3="0.52279"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a39" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
               </bondArray>
               <formula concise="C 19 H 21 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2075999999998</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/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,24,23,12,10,8,19,15,20,9,13,14,6,22,21,18,7,11,16,5,4,1,3,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:45OOOONCC3CC3CC3CC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s5;s7;s9s10;s8;s11s13;s9;s1s11;s5;s2s15s16;s13;s14;s3s20;s4s19s21;s2;s3;s6;s8;s8;s10;s10;s12;s12;s15;s17;s17;s17;s19;s20;s1;s4;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-10002.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=000133323-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000133323</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000362 0.000076 0.038077 0.011816</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">-5.429617e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2072.5054081001</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">282</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">660</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">282</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">87</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">87</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.576427"
                                 y3="2.790008"
                                 z3="-0.240995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.823032"
                                 y3="3.776155"
                                 z3="-0.071428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.848162"
                                 y3="0.600692"
                                 z3="0.060115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.9387"
                                 y3="-1.965937"
                                 z3="-0.703738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.323446"
                                 y3="-2.739984"
                                 z3="0.097584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.086002"
                                 y3="-1.922461"
                                 z3="0.229249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.355953"
                                 y3="-0.414517"
                                 z3="0.124269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.029036"
                                 y3="-2.299864"
                                 z3="-0.832311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.665535"
                                 y3="0.106131"
                                 z3="0.210098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.426951"
                                 y3="-2.187389"
                                 z3="0.920592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.216845"
                                 y3="0.452969"
                                 z3="-0.039793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.856772"
                                 y3="-0.826528"
                                 z3="0.359733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.242428"
                                 y3="-1.507929"
                                 z3="-0.587666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.138455"
                                 y3="-0.141366"
                                 z3="-0.185249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.882614"
                                 y3="1.507506"
                                 z3="0.149195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.460012"
                                 y3="1.849511"
                                 z3="-0.082155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.092768"
                                 y3="-4.167906"
                                 z3="0.405642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.783588"
                                 y3="2.361975"
                                 z3="0.007069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.509506"
                                 y3="-2.108145"
                                 z3="-0.756575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.335716"
                                 y3="0.598573"
                                 z3="0.043931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.585682"
                                 y3="-0.011921"
                                 z3="-0.127028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.684066"
                                 y3="-1.371129"
                                 z3="-0.533687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.133447"
                                 y3="4.421242"
                                 z3="-0.023207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.857303"
                                 y3="2.009649"
                                 z3="0.45352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.620005"
                                 y3="-2.105534"
                                 z3="1.239121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.454379"
                                 y3="-2.079076"
                                 z3="-1.832439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.198014"
                                 y3="-3.37881"
                                 z3="-0.801528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.127173"
                                 y3="-2.079652"
                                 z3="1.995708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.27459"
                                 y3="-2.896234"
                                 z3="0.883777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.620796"
                                 y3="-0.370664"
                                 z3="1.019367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.329823"
                                 y3="-0.989659"
                                 z3="-0.628718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.903242"
                                 y3="1.897624"
                                 z3="0.218084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.685177"
                                 y3="-4.334567"
                                 z3="1.43551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.391798"
                                 y3="-4.618404"
                                 z3="-0.315768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.049249"
                                 y3="-4.713244"
                                 z3="0.322308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.597745"
                                 y3="-3.154871"
                                 z3="-1.064297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.260257"
                                 y3="1.646413"
                                 z3="0.334232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.146209"
                                 y3="3.687071"
                                 z3="-0.300602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.631842"
                                 y3="-1.283135"
                                 z3="-0.497795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.772579"
                                 y3="4.081966"
                                 z3="-0.860768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.936443"
                                 y3="5.499338"
                                 z3="-0.117365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.639568"
                                 y3="4.215214"
                                 z3="0.939342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.365993"
                                 y3="2.149082"
                                 z3="1.435486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.349389"
                                 y3="2.634578"
                                 z3="-0.30541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.919028"
                                 y3="2.28943"
                                 z3="0.522787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a39" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 21 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2075999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,24,23,12,10,8,19,15,20,9,13,14,6,22,21,18,7,11,16,5,4,1,3,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:45OOOONCC3CC3CC3CC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s5;s7;s9s10;s8;s11s13;s9;s1s11;s5;s2s15s16;s13;s14;s3s20;s4s19s21;s2;s3;s6;s8;s8;s10;s10;s12;s12;s15;s17;s17;s17;s19;s20;s1;s4;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 2.599739 0.000000 4.809521 7.389567 0.000000 6.470129 8.893394 2.679413 0.000000 6.253376 6.537511 7.911604 7.347110 0.000000 5.019180 5.753942 6.450520 6.096670 1.488942 0.000000 3.759852 4.221160 6.286955 6.535683 2.518839 1.535510 0.000000 5.159752 6.380860 5.744276 4.980606 2.514503 1.544836 2.496054 0.000000 4.232848 3.775996 7.531449 7.934290 2.868807 2.571085 1.411894 3.718408 0.000000 6.492365 6.254640 8.774469 8.524764 1.483384 2.455236 2.840112 3.825068 2.518887 0.000000 2.476189 3.691125 5.068146 5.733374 3.827739 2.543715 1.441185 2.870792 2.485724 4.265983 0.000000 5.752692 5.050415 8.826245 8.932500 2.465994 2.982493 2.545445 4.271212 1.520292 1.533379 3.878892 0.000000 4.363027 6.130668 4.226963 3.726348 3.834447 2.502154 2.907574 1.517772 4.302766 4.953747 2.504948 5.231034 0.000000 2.985287 4.912263 3.791145 4.247323 4.337922 2.879638 2.528336 2.537881 3.832479 5.123673 1.487020 5.071365 1.428371 0.000000 3.709720 2.513594 7.784288 8.600305 4.284449 3.872841 2.454687 4.858223 1.419396 3.813608 2.872993 2.537917 5.162537 4.358856 0.000000 1.408535 2.360063 5.454952 6.640038 4.956628 3.836223 2.443592 4.238607 2.826503 5.109285 1.418187 4.346772 3.798190 2.555253 2.457538 0.000000 7.480328 7.962943 8.428252 7.451237 1.478876 2.467127 3.835361 3.046490 4.316676 2.442881 5.006994 3.778707 4.380145 5.196439 5.735845 6.254050 0.000000 2.411311 1.416906 6.861854 8.026533 5.131240 4.346537 2.811675 5.051312 2.430614 4.922589 2.470057 3.819557 4.948398 3.852537 1.399348 1.422123 6.549336 0.000000 5.290985 7.339298 3.670707 2.433927 4.948357 3.732828 4.311152 2.546898 5.711263 6.169335 3.808684 6.589247 1.412188 2.464633 6.555022 4.993588 5.174388 6.244660 0.000000 2.824654 5.235028 2.512499 3.729778 5.732070 4.254187 3.828998 3.841977 5.028183 6.460530 2.558081 6.362197 2.455920 1.425997 5.297944 3.065426 6.516259 4.481028 2.827956 0.000000 4.113321 6.603544 1.415688 2.445696 6.512340 5.059815 4.964372 4.335700 6.261414 7.416683 3.831833 7.502709 2.817990 2.451340 6.650099 4.453603 7.056964 5.872174 2.438983 1.401551 0.000000 5.201745 7.552241 2.365544 1.398864 6.193744 4.862056 5.172021 3.839121 6.561474 7.303956 4.334556 7.613083 2.446063 2.848484 7.202371 5.267807 6.486610 6.642569 1.404444 2.455894 1.422145 0.000000 4.058512 1.461386 8.849273 10.315946 7.207902 6.670707 5.154202 7.447502 4.346672 6.682133 4.924838 5.311208 7.390667 6.252423 2.929590 3.710058 8.662586 2.462441 8.661042 6.673009 8.050491 8.960504 0.000000 4.406496 6.929862 1.462878 4.141395 8.616778 7.129843 6.677540 6.640901 7.763744 9.298502 5.330440 9.164486 5.150218 4.343354 7.762157 5.346628 9.298815 6.665200 4.892107 2.918441 2.457804 3.712240 8.360331 0.000000 5.252478 6.144842 6.214062 5.890109 2.146473 1.127169 2.155006 2.162831 3.183480 2.826147 2.888615 3.589685 2.676367 2.996493 4.400159 4.172978 2.667789 4.778129 3.711691 4.180545 4.892584 4.712454 7.107015 6.895854 0.000000 5.225250 6.265629 6.235372 5.511086 2.766803 2.161951 2.722554 1.109018 3.719717 4.053035 3.111471 4.236835 2.180556 3.000846 4.763063 4.300851 3.472252 4.987336 3.153243 4.298279 4.848056 4.394846 7.259811 7.082178 3.076136 0.000000 6.205780 7.470689 6.180837 4.947714 2.752138 2.198215 3.472599 1.103007 4.622566 4.186353 3.928725 4.929905 2.153308 3.427138 5.854078 5.318443 2.706957 6.126760 2.638106 4.593925 4.823607 4.031759 8.517349 7.233230 2.540597 1.782611 0.000000 6.514068 6.345417 8.633466 8.506365 2.164461 2.703972 3.067927 4.200552 2.859923 1.121316 4.362046 2.186104 5.108239 5.168086 4.041921 5.183588 2.821189 5.048560 6.272800 6.389482 7.337843 7.300193 6.807179 9.102339 2.618966 4.668890 4.535329 0.000000 7.558494 7.172400 9.804668 9.395231 2.109378 3.397607 3.905664 4.617937 3.472333 1.105581 5.341857 2.175518 5.876225 6.167104 4.676551 6.164911 2.570235 5.884086 7.023945 7.524305 8.433556 8.226503 7.461252 10.375176 3.755991 4.758108 4.803886 1.794370 0.000000 6.212044 5.119905 9.566863 9.843676 3.426540 3.940448 3.385605 5.313641 2.169169 2.176123 4.603800 1.107548 6.184927 5.888349 2.702961 4.843000 4.602894 4.067163 7.550763 7.091118 8.293925 8.507858 5.124601 9.788791 4.366279 5.330150 5.965361 2.470788 2.552792 0.000000 6.205441 5.413645 9.340188 9.320100 2.759837 3.482614 3.121167 4.500540 2.161995 2.156408 4.398249 1.107892 5.596452 5.551426 2.989213 4.830637 4.021886 4.256875 6.931362 6.885082 7.991426 8.023526 5.574568 9.724730 4.300785 4.201766 5.122423 3.085784 2.434280 1.784378 0.000000 4.590701 2.817795 8.848393 9.693131 4.900784 4.746579 3.441436 5.807900 2.177482 4.172254 3.967751 2.728228 6.222937 5.453335 1.094815 3.456630 6.332744 2.180156 7.623613 6.375144 7.736242 8.295610 2.649425 8.764424 5.277067 5.649198 6.760227 4.425037 4.854083 2.510392 3.038988 0.000000 7.660619 8.250677 8.302591 7.352723 2.177184 2.762667 4.146629 3.467828 4.709834 2.812346 5.220442 4.263738 4.544667 5.308737 6.100679 6.484378 1.120060 6.847905 5.230445 6.514595 6.993479 6.441155 8.993861 9.166102 2.478255 4.157114 3.076397 2.734560 3.013017 4.950107 4.737468 6.726228 0.000000 7.665773 8.409179 8.143547 6.874686 2.137122 2.767429 4.227006 2.738533 4.921399 3.402979 5.213013 4.572824 4.085111 5.144228 6.321827 6.538863 1.102152 6.998815 4.660030 6.421884 6.784587 6.029650 9.210545 9.141890 3.054155 3.102778 2.073658 3.847039 3.565847 5.500210 4.679500 7.003640 1.798224 0.000000 8.352343 8.586532 9.522382 8.509277 2.114485 3.413425 4.624449 4.034753 4.835928 2.623079 5.902829 3.969894 5.433285 6.220655 6.225389 7.066646 1.104171 7.194442 6.233000 7.569065 8.144118 7.565712 9.141406 10.379213 3.679935 4.279618 3.686250 3.121241 2.262351 4.670509 4.050852 6.666614 1.800918 1.778561 0.000000 6.332862 8.280591 4.520280 2.650215 5.073482 4.094153 4.955195 2.772153 6.321419 6.416601 4.689140 7.007841 2.185516 3.461714 7.296894 5.946286 5.018752 7.125973 1.094584 3.922393 3.425292 2.154849 9.556564 5.837948 4.093990 3.326084 2.424439 6.579849 7.147788 8.012540 7.271112 8.332769 5.097464 4.314937 6.019945 0.000000 2.115178 4.623160 2.804626 4.615248 6.348765 4.893397 4.167552 4.709011 5.162490 6.883763 2.774930 6.598040 3.440312 2.173581 5.148073 2.759437 7.263624 4.119678 3.917741 1.089925 2.172460 3.447619 6.076140 2.625037 4.815791 5.093425 5.549384 6.757845 7.977585 7.203256 7.162772 6.169710 7.249233 7.280655 8.284699 5.012196 0.000000 0.996676 1.984532 5.635975 7.422061 6.896723 5.767663 4.388625 6.013054 4.581468 6.983414 3.264850 6.068976 5.317154 3.956613 3.758536 1.947267 8.198321 2.361071 6.275158 3.801508 5.053973 6.177066 3.372254 5.057356 6.042525 5.996306 7.083804 7.017347 8.017863 6.397802 6.481846 4.457489 8.409205 8.446692 9.009121 7.307902 3.006077 0.000000 6.497204 9.019609 2.115236 0.994523 8.109469 6.787250 7.068999 5.761179 8.442608 9.213644 6.118085 9.538220 4.396085 4.646703 8.983442 6.862719 8.295041 8.278304 3.239844 3.833893 2.437257 1.950093 10.468784 3.513878 6.540551 6.281471 5.831860 9.141791 10.131546 10.404373 9.966847 10.077080 8.160127 7.777446 9.370142 3.609718 4.543358 7.404998 0.000000 4.578988 2.125397 9.342616 10.606044 7.039704 6.667756 5.198917 7.398830 4.263750 6.526677 5.146539 5.058658 7.514773 6.512382 2.905152 4.069790 8.513868 2.769042 8.820030 7.089695 8.452354 9.243635 1.106845 8.971996 7.254889 7.064916 8.451763 6.822136 7.210460 4.907168 5.107421 2.439743 8.970405 9.036680 8.903853 9.643353 6.614760 3.978269 10.833245 0.000000 4.438019 2.052110 9.199364 10.867016 8.264889 7.656851 6.126175 8.354144 5.409927 7.771983 5.733068 6.410242 8.172266 6.958947 4.001084 4.410803 9.718072 3.344788 9.377673 7.199943 8.538863 9.550276 1.099985 8.558406 8.064739 8.156867 9.440043 7.870359 8.560289 6.211773 6.656581 3.744272 10.034081 10.236894 10.222664 10.315971 6.484957 3.580591 10.934449 1.805745 0.000000 4.604240 2.124672 9.267112 10.700141 7.128500 6.685506 5.226246 7.656431 4.285452 6.406160 5.179597 5.079595 7.675937 6.563078 2.920444 4.092625 8.541319 2.783575 8.981766 7.041724 8.438605 9.328058 1.106845 8.791892 7.011382 7.579333 8.684864 6.403421 7.139960 4.690361 5.479596 2.441508 8.784337 9.201118 8.969201 9.860872 6.463191 4.018520 10.874569 1.809929 1.805544 0.000000 4.193112 6.574358 2.126416 4.673078 8.392946 6.910624 6.405622 6.652240 7.424124 8.933089 5.104474 8.810526 5.217617 4.276673 7.389754 5.067869 9.092882 6.316886 5.135724 2.909042 2.778537 4.090789 7.970702 1.106835 6.557476 7.196710 7.275567 8.622272 10.020942 9.342626 9.472584 8.362150 8.868729 9.056374 10.164472 6.124339 2.428901 4.815183 4.137640 8.674398 8.182978 8.282757 0.000000 3.776712 6.281459 2.125812 4.655179 8.577590 7.113082 6.483250 6.617926 7.474487 9.231788 5.067589 8.930999 5.185869 4.246222 7.333405 4.878167 9.395785 6.146980 5.107068 2.884828 2.760258 4.066996 7.698353 1.106566 7.039113 6.901198 7.323994 9.133350 10.313926 9.552525 9.411076 8.301992 9.381672 9.250248 10.446261 6.096055 2.397933 4.332954 4.126763 8.268598 7.831064 8.238401 1.807402 0.000000 5.420085 7.905880 2.052475 4.535808 9.665101 8.179036 7.771454 7.633962 8.863368 10.370510 6.429465 10.261679 6.125653 5.409618 8.844200 6.422744 10.290762 7.720202 5.709665 3.991043 3.341105 4.417113 9.316117 1.100152 7.911245 8.077825 8.161664 10.153429 11.442520 10.881663 10.822076 9.834803 10.125924 10.093043 11.380142 6.571923 3.719628 5.996400 3.726565 9.952621 9.441010 9.759555 1.806830 1.807983 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H21NO4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.252053"
                                 y3="2.838766"
                                 z3="-0.201053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.226942"
                                 y3="3.621855"
                                 z3="-0.201505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.66037"
                                 y3="1.013539"
                                 z3="0.404573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.015395"
                                 y3="-1.537982"
                                 z3="-0.332281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.195063"
                                 y3="-2.913009"
                                 z3="-0.018224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.041583"
                                 y3="-1.994987"
                                 z3="0.190744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.428007"
                                 y3="-0.51497"
                                 z3="0.056524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.112813"
                                 y3="-2.284904"
                                 z3="-0.794059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.779083"
                                 y3="-0.105098"
                                 z3="0.049706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.394045"
                                 y3="-2.452813"
                                 z3="0.724129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.356328"
                                 y3="0.444119"
                                 z3="-0.036572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.896199"
                                 y3="-1.133503"
                                 z3="0.125368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.294556"
                                 y3="-1.389345"
                                 z3="-0.469882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.050374"
                                 y3="-0.03548"
                                 z3="-0.085602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.107092"
                                 y3="1.273205"
                                 z3="-0.03617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.711135"
                                 y3="1.815465"
                                 z3="-0.105678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.86814"
                                 y3="-4.316192"
                                 z3="0.315352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.075675"
                                 y3="2.216021"
                                 z3="-0.109995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.615629"
                                 y3="-1.882198"
                                 z3="-0.548233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.16371"
                                 y3="0.802053"
                                 z3="0.218514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.468763"
                                 y3="0.297529"
                                 z3="0.137037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.707066"
                                 y3="-1.04948"
                                 z3="-0.251908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.586617"
                                 y3="4.155596"
                                 z3="-0.246827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.525742"
                                 y3="2.419058"
                                 z3="0.787196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.631771"
                                 y3="-2.13679"
                                 z3="1.231156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.260373"
                                 y3="-2.102112"
                                 z3="-1.822281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.426021"
                                 y3="-3.341123"
                                 z3="-0.739959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.17807"
                                 y3="-2.318551"
                                 z3="1.816226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.175444"
                                 y3="-3.229886"
                                 z3="0.635346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.738519"
                                 y3="-0.741707"
                                 z3="0.728406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.285743"
                                 y3="-1.337248"
                                 z3="-0.891572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.158895"
                                 y3="1.577047"
                                 z3="-0.039374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.51912"
                                 y3="-4.446471"
                                 z3="1.37164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.084753"
                                 y3="-4.708004"
                                 z3="-0.353623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.768161"
                                 y3="-4.939478"
                                 z3="0.171579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.811177"
                                 y3="-2.91848"
                                 z3="-0.841482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.981961"
                                 y3="1.840479"
                                 z3="0.495239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.24609"
                                 y3="3.696754"
                                 z3="-0.296297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.633847"
                                 y3="-0.799433"
                                 z3="-0.085017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.136924"
                                 y3="3.762749"
                                 z3="-1.123149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.473838"
                                 y3="5.246188"
                                 z3="-0.335468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.138184"
                                 y3="3.909833"
                                 z3="0.680794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.958903"
                                 y3="2.518823"
                                 z3="1.732619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.020509"
                                 y3="2.998136"
                                 z3="-0.00898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.5534"
                                 y3="2.786456"
                                 z3="0.926029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a39" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 21 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2075999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,24,23,12,10,8,19,15,20,9,13,14,6,22,21,18,7,11,16,5,4,1,3,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:45OOOONCC3CC3CC3CC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s5;s7;s9s10;s8;s11s13;s9;s1s11;s5;s2s15s16;s13;s14;s3s20;s4s19s21;s2;s3;s6;s8;s8;s10;s10;s12;s12;s15;s17;s17;s17;s19;s20;s1;s4;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">0.2984112 0.1834025 0.1165839</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17391 NPrTT= 88977 LenC2= 14985 LenP2D= 46957.</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= 282 RedAO= T EigKep= 2.00D-04 NBF= 282</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</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= 272 272 272 272 272 MxSgAt= 45 MxSgA2= 45.</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">-1090.51789463463</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.59470676967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076812135048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.78196417151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.187257401838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.81659748685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034633315341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.84712301644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030525529592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.85031093921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003187922764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.85041338786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102448651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.85044964864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036260781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.85045555915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005910510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.85036257725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000092981904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.85036292090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000343657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.85036300087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.85036318820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000187335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.85036320124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.85036320214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.85036320216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.85036320217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-1090.85036320</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.085593802394e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.690782051393e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.441832477697e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=807738172.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      261064 IEndB=      261064 NGot=   939524096 MDV=   143118377</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   143118377 LenY=   143038412</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=  39903 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</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= 939523360 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=807490391.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 7.60D+02 1.72D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 1.79D+02 2.52D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 7.66D-01 7.10D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 6.79D-04 1.61D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 8.83D-08 2.35D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 6.11D-12 2.67D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 3.45D-15 3.23D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 643 with 138 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 242.29 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">329.739 -10.971 272.666 0.222 7.380 124.479</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">604.858 -33.852 504.731 1.657 25.776 213.969</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">PT5491.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jul  8 21:22:23 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="87">-18.80635 -18.79444 -18.78266 -18.77675 -13.98514 -9.96199 -9.96063 -9.95742 -9.95293 -9.95155 -9.94981 -9.92546 -9.91454 -9.91095 -9.90574 -9.90449 -9.90261 -9.90250 -9.90144 -9.90079 -9.89312 -9.89050 -9.88961 -9.88750 -0.98578 -0.97434 -0.95317 -0.94775 -0.84105 -0.78499 -0.76566 -0.72167 -0.70617 -0.69156 -0.67409 -0.66048 -0.65075 -0.63684 -0.61688 -0.59537 -0.56447 -0.56210 -0.54564 -0.53448 -0.51059 -0.50169 -0.48684 -0.47560 -0.46058 -0.45920 -0.43665 -0.42395 -0.42249 -0.42044 -0.41080 -0.40584 -0.40185 -0.39442 -0.38997 -0.38230 -0.37488 -0.37330 -0.36952 -0.36087 -0.35187 -0.35052 -0.34268 -0.33876 -0.32774 -0.32245 -0.31705 -0.31447 -0.30520 -0.30414 -0.29513 -0.29321 -0.28414 -0.28085 -0.27552 -0.27406 -0.26641 -0.25245 -0.21494 -0.19559 -0.17774 -0.16229 -0.15967</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="195">-0.04803 -0.01923 -0.01076 0.01347 0.01794 0.02927 0.07746 0.08434 0.08787 0.09109 0.09431 0.09828 0.10294 0.10349 0.10972 0.11904 0.12606 0.12727 0.13874 0.14545 0.14840 0.15179 0.15326 0.15838 0.16189 0.16595 0.16857 0.17072 0.17230 0.17355 0.18397 0.19257 0.19403 0.19865 0.20077 0.20648 0.20864 0.21252 0.22182 0.22271 0.22868 0.23361 0.24607 0.24869 0.25784 0.26839 0.26867 0.27342 0.27939 0.28137 0.28848 0.29170 0.29751 0.30097 0.30147 0.31546 0.31653 0.31853 0.32598 0.33710 0.33992 0.34345 0.34906 0.35726 0.36178 0.36436 0.37332 0.38028 0.38459 0.38968 0.39189 0.40117 0.40357 0.41240 0.41493 0.41790 0.42376 0.42904 0.43206 0.44075 0.45081 0.45204 0.46009 0.46960 0.47643 0.48542 0.49201 0.51032 0.51866 0.52083 0.53167 0.53912 0.55085 0.56295 0.57611 0.58365 0.59285 0.59944 0.60378 0.60879 0.61915 0.63605 0.63817 0.66502 0.66872 0.67141 0.70947 0.71389 0.72101 0.73371 0.74883 0.76310 0.78029 0.78220 0.79055 0.81134 0.81827 0.83246 0.85118 0.86135 0.86390 0.87222 0.89757 0.91130 0.91774 0.93311 0.93706 0.95162 0.96404 0.97561 0.98726 0.98926 1.01305 1.01764 1.02466 1.04021 1.04918 1.05943 1.06347 1.07211 1.07983 1.08908 1.09938 1.11522 1.12003 1.12820 1.13594 1.14705 1.15618 1.17227 1.17884 1.18633 1.20067 1.20895 1.24295 1.24864 1.26589 1.28018 1.30411 1.32336 1.36832 1.37392 1.39819 1.42641 1.47359 1.48951 1.64011 1.74322 1.75956 1.80271 1.82235 22.28946 22.45445 22.50428 22.51725 22.54740 22.56303 22.59702 22.61557 22.62498 22.66024 22.66843 22.69047 22.70671 22.73960 22.74556 22.75190 22.77671 22.82954 22.84881 31.57588 41.52695 41.53846 41.55622 41.56652</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="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">-0.470387 -0.340897 -0.325330 -0.431019 -0.111212 -0.146972 0.060893 -0.678832 0.421015 -0.400843 0.131943 -0.551230 0.445163 0.181036 -0.614548 -0.057059 -0.642087 0.227534 -0.618252 -0.473437 0.180119 0.128605 -0.518663 -0.525586 0.203419 0.244087 0.226129 0.190603 0.212038 0.204707 0.233844 0.248663 0.188337 0.230326 0.223571 0.258807 0.309532 0.386707 0.378698 0.227283 0.240809 0.225898 0.227058 0.232715 0.236817</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 N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.083681 -0.340897 -0.325330 -0.052322 -0.111212 0.056447 0.060893 -0.208617 0.421015 0.001798 0.131943 -0.112679 0.445163 0.181036 -0.365885 -0.057059 0.000146 0.227534 -0.359444 -0.163904 0.180119 0.128605 0.175327 0.171004</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">-1.43268238e+00 1.45093802e+00 5.75051960e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.29738511e+02 -1.09705316e+01 2.72665861e+02 2.22354680e-01 7.38002153e+00 1.24478782e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.0189 -2.4648 -0.0010 -0.0006 -0.0004 7.8214 38.7434 45.8500 50.6335</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">3.7136 4.0833 3.3766 3.8839 4.2962 4.7699 4.1846 3.0730 2.3958 2.4212 1.9655 2.6527 1.8112 1.5518 1.4446 2.6460 3.9696 4.1295 2.9213 3.6441 4.1493 5.5272 4.3292 5.5446 4.5200 4.6517 3.8831 2.9132 3.8640 3.7581 1.1088 5.1013 3.1474 1.4547 2.3403 4.4454 5.2608 4.9808 5.6841 6.0800 4.9269 3.0414 3.7446 5.1297 5.7287 4.5409 4.3044 2.1332 2.4920 2.3620 1.5680 1.4525 3.7206 2.4746 2.7897 3.3486 4.5527 2.1454 2.3020 3.7112 2.5636 3.8564 1.3865 1.2552 1.2567 2.7207 1.7848 1.3875 1.4304 1.5609 1.7956 1.4264 1.8338 2.3806 1.5947 1.9750 1.7210 2.6371 2.1158 1.4596 1.4597 1.7860 1.5504 1.6769 3.2900 1.4382 3.4556 4.1397 3.2252 1.2487 1.3792 1.2929 1.2594 1.1741 2.1020 1.0615 1.0516 1.2744 1.6971 1.0968 1.1051 1.2226 1.1503 3.3337 7.1711 7.7725 7.1893 7.2246 1.0778 1.0688 1.0595 1.0324 1.0321 1.0598 1.0646 1.0975 1.0891 1.0753 1.1043 1.1043 1.0956 1.0992 1.1007 1.1002 1.0909 1.0919 1.0909 1.0639 1.0644</array>
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                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="45">8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="45">15.99491 15.99491 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">327.14706</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99968 0.02546 8.7E-4 -0.02546 0.99968 -8.6E-4 -8.9E-4 8.4E-4 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.01432 0.00880 0.00560</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.29841 0.18340 0.11658</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">952895.7</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="129">55.70 65.93 72.83 109.44 136.85 154.20 177.57 210.17 246.73 252.39 268.65 285.75 298.59 320.08 329.07 379.57 386.23 402.69 415.39 452.36 462.58 476.35 531.58 547.75 557.46 589.28 608.43 642.01 659.58 699.00 717.28 725.53 747.00 767.82 772.59 789.31 856.56 877.83 927.15 943.05 980.15 1019.15 1047.30 1068.83 1076.32 1106.08 1138.15 1191.91 1207.72 1232.07 1250.65 1267.08 1341.04 1371.84 1414.96 1418.69 1445.87 1491.83 1536.45 1552.10 1554.37 1577.78 1598.25 1608.07 1608.50 1628.08 1655.83 1666.49 1667.93 1678.85 1690.89 1718.15 1740.62 1757.04 1764.88 1771.69 1794.83 1813.05 1834.20 1841.48 1864.89 1884.59 1901.22 1927.76 1940.15 1973.86 2008.93 2020.18 2054.84 2062.84 2069.64 2075.68 2083.48 2092.86 2102.11 2105.42 2105.52 2110.66 2112.49 2123.85 2125.72 2132.47 2134.38 2178.27 2289.29 2311.01 2321.54 2346.11 3993.40 4087.81 4114.22 4267.31 4269.52 4278.54 4283.76 4355.34 4362.80 4365.93 4396.29 4398.47 4403.02 4446.19 4494.93 4496.84 4524.23 4535.73 4600.17 4985.23 5046.79</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.362939</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.384853</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.385797</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.313255</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1090.487424</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1090.465510</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1090.464566</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1090.537108</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">241.499</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">86.902</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">152.677</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.251</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">35.176</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">239.721</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">80.940</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">74.251</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.324</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.990</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.977</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.793</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.965</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.990</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.953</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.552</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.606</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.943</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.319</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.610</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.929</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.046</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.617</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.907</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.723</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.626</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.878</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.419</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.627</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.873</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.377</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.632</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.858</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.260</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.637</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.842</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.146</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.641</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.829</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.065</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.648</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.807</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.939</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.651</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.797</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.889</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.670</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.739</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.636</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.673</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.731</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.606</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.680</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.711</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.534</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.685</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.695</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.482</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.702</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.646</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.339</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.707</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.632</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.302</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.713</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.613</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.255</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.742</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.535</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.082</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.750</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.511</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.036</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.756</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.497</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.010</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.774</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.449</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.928</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.785</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.420</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.882</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.805</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.369</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.807</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.816</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.342</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.771</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.842</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.281</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.695</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.854</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.253</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.662</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.860</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.241</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.648</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.874</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.207</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.612</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.889</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.176</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.579</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">35</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.892</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.168</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.572</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">36</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.904</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.143</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.547</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">37</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.953</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.042</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.458</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">38</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.969</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.010</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.433</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.712501e+23</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">22.852786</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">52.620484</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.281953e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">7.450177</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">17.154665</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.232579e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.366570</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.264739</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.108652e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.036039</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.201079</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000133323</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.6415 3.6879 1.4616</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3850</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-123.3943 -118.4509 -144.9999</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.0391 2.8721 -1.0208</array>
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                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a39" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
