<?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">000148973</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-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="-4.7375"
                        y3="-1.4193"
                        z3="-1.5788"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.9101"
                        y3="2.1987"
                        z3="-1.3497"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.2626"
                        y3="-0.3262"
                        z3="0.3446"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.9736"
                        y3="0.7579"
                        z3="0.4793"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.2582"
                        y3="0.3445"
                        z3="-1.4534"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.8066"
                        y3="-0.8699"
                        z3="0.5888"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.3650"
                        y3="-0.5592"
                        z3="0.9668"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.9965"
                        y3="1.5001"
                        z3="1.2597"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.9787"
                        y3="-0.7183"
                        z3="-0.9124"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.2109"
                        y3="-2.2615"
                        z3="1.0619"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.3388"
                        y3="1.1796"
                        z3="-0.8040"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.4031"
                        y3="1.0143"
                        z3="1.0164"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.1621"
                        y3="1.5852"
                        z3="0.0020"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.9251"
                        y3="-0.0018"
                        z3="1.8081"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.9941"
                        y3="0.1143"
                        z3="0.5659"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.4623"
                        y3="1.1336"
                        z3="-0.2242"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.2253"
                        y3="-0.4534"
                        z3="1.5821"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.5463"
                        y3="-0.8683"
                        z3="-0.9443"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.6236"
                        y3="-0.0292"
                        z3="-1.6145"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.9711"
                        y3="-2.3212"
                        z3="-0.7941"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.4725"
                        y3="-0.1317"
                        z3="1.0554"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.2550"
                        y3="-0.5898"
                        z3="2.0565"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.6762"
                        y3="-1.2897"
                        z3="0.5251"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.2602"
                        y3="1.4354"
                        z3="2.3223"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.0637"
                        y3="2.5638"
                        z3="0.9985"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.0825"
                        y3="-2.3587"
                        z3="2.1449"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.2619"
                        y3="-2.4642"
                        z3="0.8293"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.6098"
                        y3="-3.0371"
                        z3="0.5745"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.4398"
                        y3="0.5558"
                        z3="-2.4308"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.7637"
                        y3="2.3839"
                        z3="-0.6169"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.3370"
                        y3="-0.4506"
                        z3="2.6036"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.0497"
                        y3="1.5946"
                        z3="-1.0128"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.6342"
                        y3="-1.2479"
                        z3="2.2004"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.6543"
                        y3="-0.8560"
                        z3="-1.5855"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.8706"
                        y3="-0.4183"
                        z3="-2.6069"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.2993"
                        y3="1.0109"
                        z3="-1.7205"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.5365"
                        y3="-0.0120"
                        z3="-1.0089"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.1989"
                        y3="-2.7732"
                        z3="-1.7643"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.1770"
                        y3="-2.9041"
                        z3="-0.3152"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.8544"
                        y3="-2.4057"
                        z3="-0.1514"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
               </bondArray>
               <formula concise="C 15 H 20 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.1720999999999</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/C15H20N2O3/c1-10(2)20-13-6-4-12(5-7-13)9-17-8-11(3)14(18)16-15(17)19/h4-7,10-11,16H,8-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,10,13,14,16,17,7,8,18,6,12,15,9,11,5,4,1,2,3/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:40O1O1ONNCCCC3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s4;s1s5s6;s6;s2s4s5;s8;s12;s12;s3;s13s15;s14s15;s3;s18;s18;s6;s7;s7;s8;s8;s10;s10;s10;s5;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28700.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=000148973.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">000148973</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="40">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 10 10 10 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">9 11 15 18 7 8 11 9 11 29 7 9 10 21 22 23 12 24 25 26 27 28 13 14 16 30 17 31 16 17 32 33 19 20 34 35 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.2293 1.2329 1.3609 1.4268 1.4579 1.4542 1.3993 1.3933 1.4016 1.0163 1.5224 1.5186 1.5244 1.0982 1.0957 1.0969 1.5014 1.0967 1.0974 1.0949 1.0953 1.0956 1.3896 1.3899 1.3949 1.0861 1.3948 1.0863 1.395 1.395 1.086 1.0866 1.5211 1.5212 1.0986 1.0942 1.0946 1.0956 1.0943 1.0953 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">15 7 7 8 9 9 11 7 7 7 9 9 10 4 4 4 6 6 22 4 4 4 12 12 24 1 1 5 6 6 6 26 26 27 2 2 4 8 8 13 12 12 16 12 12 17 3 3 16 13 13 15 14 14 15 3 3 3 19 19 20 18 18 18 35 35 36 18 18 18 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">18 8 11 11 11 29 29 9 10 21 10 21 21 6 22 23 22 23 23 12 24 25 24 25 25 5 6 6 26 27 28 27 28 28 4 5 5 13 14 14 16 30 30 17 31 31 16 17 17 15 32 32 15 33 33 19 20 34 20 34 34 35 36 37 36 37 37 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">117.0792 117.518 120.5866 120.9121 127.8645 116.0779 116.0351 109.4138 111.1244 109.3596 111.5839 106.5099 108.7202 110.8281 109.3193 107.362 109.6524 111.0225 108.5932 111.9792 109.165 109.0172 111.2269 109.4001 105.8474 122.9332 123.2909 113.6639 110.9107 110.9472 111.2633 107.8266 108.2301 107.5146 124.3507 121.0312 114.6178 119.6393 119.6281 120.7326 119.6367 121.1799 119.1823 119.6368 121.0534 119.3097 119.9824 120.0279 119.9897 120.0042 118.9791 121.0133 119.9999 119.6904 120.3097 109.2236 109.2222 111.1955 111.8761 108.1619 107.1613 111.3039 110.9157 110.8074 108.4779 108.5909 106.5863 111.4141 110.4264 110.8991 108.5874 108.6868 106.6767</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="101">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">18 18 15 15 15 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 11 11 29 29 9 9 29 29 9 9 9 10 10 10 21 21 21 7 7 10 10 21 21 7 7 7 9 9 9 21 21 21 4 4 24 24 25 25 8 8 14 14 8 8 13 13 12 12 30 30 12 12 31 31 3 3 17 17 3 3 16 16 3 3 3 20 20 20 34 34 34 3 3 3 19 19 19 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">15 15 18 18 18 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">16 17 19 20 34 6 22 23 6 22 23 12 24 25 12 24 25 2 5 2 5 1 6 1 6 2 4 2 4 4 22 23 4 22 23 4 22 23 1 5 1 5 1 5 26 27 28 26 27 28 26 27 28 13 14 13 14 13 14 16 30 16 30 17 31 17 31 15 32 15 32 15 33 15 33 13 32 13 32 14 33 14 33 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">-59.9911 119.983 118.6689 -118.6826 -0.6245 148.8526 27.8775 -89.7427 -42.3889 -163.3639 79.0158 78.7257 -44.8902 -160.0773 -89.9943 146.3898 31.2027 -170.4787 9.7069 -2.1042 178.0814 -177.8262 5.9087 3.9811 -172.284 -169.7698 10.0514 8.4237 -171.7551 54.7718 175.5498 -64.4532 178.4344 -60.7876 59.2094 -61.5364 59.2415 179.2386 145.9267 -37.8234 22.5352 -161.2149 -95.9705 80.2793 57.5802 177.3934 -62.953 179.9952 -60.1916 59.462 -62.8279 56.9854 176.6389 89.9889 -89.9923 -147.5618 32.457 -30.9868 149.032 -179.9848 0.4106 -0.0038 -179.6084 179.9909 -0.1257 0.0099 179.8933 -0.006 -179.3502 179.6065 0.2623 -0.0062 -179.9868 -179.8916 0.1278 179.9837 -0.6857 0.0097 179.3403 -179.9776 0.0029 -0.0036 179.9769 179.7981 -59.3235 58.8503 58.7514 179.6297 -62.1964 -59.046 61.8324 -179.9938 -179.9475 59.2942 -58.7399 -58.9 -179.6582 62.3076 59.4942 -61.2641 -179.2982</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">225</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 12880 NPrTT= 65460 LenC2= 11016 LenP2D= 34956.</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= 240 RedAO= T EigKep= 5.87D-04 NBF= 240</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 17 out of a maximum of 225</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="114">0.00105 0.00191 0.00360 0.00479 0.00512 0.00711 0.00877 0.01138 0.01205 0.01608 0.01628 0.01732 0.02078 0.02158 0.02168 0.02180 0.02192 0.02202 0.02225 0.02275 0.02881 0.03562 0.03694 0.04295 0.04437 0.04484 0.05042 0.05141 0.05257 0.05579 0.05602 0.05673 0.05709 0.05731 0.05751 0.05806 0.06425 0.06538 0.08083 0.09392 0.10049 0.10419 0.13278 0.14814 0.15197 0.15735 0.15842 0.15948 0.15997 0.16000 0.16002 0.16007 0.16013 0.16040 0.16082 0.16170 0.16219 0.16252 0.17702 0.18910 0.19571 0.21816 0.21877 0.22160 0.22456 0.23410 0.23748 0.23997 0.24860 0.24948 0.25047 0.25362 0.28843 0.29663 0.30056 0.30257 0.31481 0.32223 0.33624 0.33901 0.33949 0.34034 0.34073 0.34164 0.34173 0.34190 0.34200 0.34204 0.34235 0.34341 0.34385 0.34412 0.34537 0.35098 0.35197 0.35255 0.35271 0.35482 0.36342 0.38155 0.39254 0.42283 0.42484 0.43354 0.44064 0.44991 0.46030 0.46726 0.47444 0.47787 0.48217 0.55711 0.87266 0.91092</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.06464617D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00104283 0.00000039</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000025 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="215">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="215">2.38126 2.39454 2.64811 2.81981 2.79373 2.80928 2.61408 2.65150 2.70012 1.93696 2.91748 2.90261 2.91096 2.09938 2.08713 2.09867 2.88114 2.09069 2.08511 2.08755 2.08219 2.08822 2.67778 2.68067 2.66708 2.07241 2.66032 2.07434 2.68489 2.67970 2.06708 2.06789 2.90814 2.89473 2.09725 2.08910 2.08512 2.08671 2.08794 2.08467 2.08648 2.08836 2.07624 2.10107 2.07129 2.23360 2.04644 1.99819 1.92567 1.95592 1.88647 1.94260 1.84467 1.90418 1.94595 1.88536 1.92920 1.91188 1.91914 1.87040 1.97898 1.87943 1.85029 1.92546 1.93291 1.89318 2.11507 2.17321 1.99442 1.93256 1.92249 1.93582 1.90096 1.89294 1.87776 2.18487 2.09287 2.00545 2.10244 2.11616 2.06456 2.11754 2.07918 2.08644 2.11483 2.08881 2.07951 2.18791 2.00759 2.08760 2.08786 2.07844 2.11687 2.09394 2.12169 2.06755 1.92303 1.83038 1.89155 1.97229 1.93094 1.91171 1.92309 1.95296 1.91864 1.88813 1.89146 1.88806 1.92413 1.93156 1.92473 1.89708 1.89471 1.89076 0.05437 -3.10122 1.35689 -2.79878 -0.75812 2.65017 0.54861 -1.49267 -0.77460 -2.87616 1.36576 1.14716 -0.98815 -3.01174 -1.71613 2.43175 0.40817 -2.91596 0.22619 -0.05674 3.08540 3.09465 -0.01526 0.06652 -3.04340 -2.94174 0.19933 0.08903 -3.05308 0.89256 2.97847 -1.25355 3.06775 -1.12952 0.92164 -1.11659 0.96933 3.02048 2.64584 -0.52864 0.46304 -2.71144 -1.60201 1.50669 1.12489 -3.05453 -0.97761 -2.99252 -0.88875 1.18817 -0.96362 1.14015 -3.06611 1.26500 -1.86960 -2.90864 0.23994 -0.81243 2.33615 -3.13014 0.01866 0.00466 -3.12972 3.13120 -0.01931 -0.00354 3.12913 0.00039 -3.13519 3.13475 -0.00084 -0.00262 3.14062 -3.13534 0.00790 3.12038 -0.02735 -0.00662 3.12883 -3.12073 0.01927 0.00773 -3.13546 -3.12713 -1.02572 1.07257 1.11496 -3.06681 -0.96852 -1.03581 1.06560 -3.11928 3.13068 1.03134 -1.06050 -1.05748 3.12637 1.03452 1.10390 -0.99544 -3.08728</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">0.000049 0.000005 0.004552 0.001043</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.282854e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 10 10 10 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">9 11 15 18 7 8 11 9 11 29 7 9 10 21 22 23 12 24 25 26 27 28 13 14 16 30 17 31 16 17 32 33 19 20 34 35 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.2601 1.2671 1.4013 1.4922 1.4784 1.4866 1.3833 1.4031 1.4288 1.025 1.5439 1.536 1.5404 1.1109 1.1045 1.1106 1.5246 1.1063 1.1034 1.1047 1.1018 1.105 1.417 1.4185 1.4114 1.0967 1.4078 1.0977 1.4208 1.418 1.0939 1.0943 1.5389 1.5318 1.1098 1.1055 1.1034 1.1042 1.1049 1.1032 1.1041</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">15 7 7 8 9 9 11 7 7 7 9 9 10 4 4 4 6 6 22 4 4 4 12 12 24 1 1 5 6 6 6 26 26 27 2 2 4 8 8 13 12 12 16 12 12 17 3 3 16 13 13 15 14 14 15 3 3 3 19 19 20 18 18 18 35 35 36 18 18 18 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">18 8 11 11 11 29 29 9 10 21 10 21 21 6 22 23 22 23 23 12 24 25 24 25 25 5 6 6 26 27 28 27 28 28 4 5 5 13 14 14 16 30 30 17 31 31 16 17 17 15 32 32 15 33 33 19 20 34 20 34 34 35 36 37 36 37 37 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">119.6542 118.9595 120.3822 118.676 127.9758 117.2526 114.4877 110.3326 112.0659 108.0867 111.3025 105.6917 109.1014 111.4947 108.023 110.5352 109.5426 109.9584 107.1663 113.387 107.6835 106.014 110.3206 110.7476 108.4714 121.1848 124.516 114.272 110.7276 110.1504 110.9141 108.9168 108.4577 107.5878 125.1836 119.9126 114.9038 120.4609 121.2472 118.2907 121.3261 119.1283 119.5443 121.1711 119.6797 119.1472 125.3579 115.0264 119.6109 119.6254 119.0858 121.2879 119.974 121.5638 118.4621 110.1815 104.8733 108.3777 113.0038 110.6346 109.5327 110.1849 111.8966 109.9299 108.182 108.3729 108.1778 110.2446 110.6701 110.2789 108.6947 108.5589 108.3327</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="100">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">18 18 15 15 15 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 11 11 29 29 9 9 29 29 9 9 9 10 10 10 21 21 21 7 7 10 10 21 21 7 7 7 9 9 9 21 21 21 4 4 24 24 25 25 8 8 14 14 8 8 13 13 12 12 30 30 12 12 31 31 3 3 17 17 3 3 16 16 3 3 3 20 20 20 34 34 34 3 3 3 19 19 19 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">15 15 18 18 18 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">16 17 19 20 34 6 22 23 6 22 23 12 24 25 12 24 25 2 5 2 5 1 6 1 6 2 4 2 4 4 22 23 4 22 23 4 22 23 1 5 1 5 1 5 26 27 28 26 27 28 26 27 28 13 14 13 14 13 14 16 30 16 30 17 31 17 31 15 32 15 32 15 33 15 33 13 32 13 32 14 33 14 33 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">3.1152 -177.6867 77.7443 -160.358 -43.4372 151.8434 31.433 -85.5234 -44.3811 -164.7916 78.252 65.7273 -56.6168 -172.5597 -98.3268 139.3291 23.3861 -167.072 12.9598 -3.2512 176.7805 177.3106 -0.8743 3.8112 -174.3737 -168.5491 11.421 5.1013 -174.9286 51.14 170.654 -71.8233 175.7693 -64.7167 52.806 -63.9757 55.5383 173.061 151.5957 -30.2889 26.5304 -155.3542 -91.7887 86.3267 64.4516 -175.0117 -56.0127 -171.4586 -50.9219 68.0772 -55.2112 65.3255 -175.6754 72.479 -107.1204 -166.6529 13.7477 -46.5489 133.8518 -179.3441 1.069 0.267 -179.3199 179.4048 -1.1065 -0.2031 179.2857 0.0225 -179.6332 179.6077 -0.048 -0.1501 179.9441 -179.6415 0.4527 178.7848 -1.5673 -0.3794 179.2685 -178.8048 1.1038 0.4429 -179.6485 -179.1716 -58.7696 61.4539 63.8826 -175.7154 -55.4919 -59.3474 61.0546 -178.7219 179.3749 59.0916 -60.7622 -60.589 179.1277 59.2739 63.2489 -57.0345</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.7375"
                                 y3="-1.4193"
                                 z3="-1.5788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.9101"
                                 y3="2.1987"
                                 z3="-1.3497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.2626"
                                 y3="-0.3262"
                                 z3="0.3446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.9736"
                                 y3="0.7579"
                                 z3="0.4793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.2582"
                                 y3="0.3445"
                                 z3="-1.4534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.8066"
                                 y3="-0.8699"
                                 z3="0.5888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.3650"
                                 y3="-0.5592"
                                 z3="0.9668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.9965"
                                 y3="1.5001"
                                 z3="1.2597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.9787"
                                 y3="-0.7183"
                                 z3="-0.9124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.2109"
                                 y3="-2.2615"
                                 z3="1.0619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.3388"
                                 y3="1.1796"
                                 z3="-0.8040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.4031"
                                 y3="1.0143"
                                 z3="1.0164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.1621"
                                 y3="1.5852"
                                 z3="0.0020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.9251"
                                 y3="-0.0018"
                                 z3="1.8081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.9941"
                                 y3="0.1143"
                                 z3="0.5659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.4623"
                                 y3="1.1336"
                                 z3="-0.2242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.2253"
                                 y3="-0.4534"
                                 z3="1.5821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.5463"
                                 y3="-0.8683"
                                 z3="-0.9443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.6236"
                                 y3="-0.0292"
                                 z3="-1.6145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.9711"
                                 y3="-2.3212"
                                 z3="-0.7941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.4725"
                                 y3="-0.1317"
                                 z3="1.0554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.2550"
                                 y3="-0.5898"
                                 z3="2.0565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.6762"
                                 y3="-1.2897"
                                 z3="0.5251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.2602"
                                 y3="1.4354"
                                 z3="2.3223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.0637"
                                 y3="2.5638"
                                 z3="0.9985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.0825"
                                 y3="-2.3587"
                                 z3="2.1449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.2619"
                                 y3="-2.4642"
                                 z3="0.8293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.6098"
                                 y3="-3.0371"
                                 z3="0.5745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.4398"
                                 y3="0.5558"
                                 z3="-2.4308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.7637"
                                 y3="2.3839"
                                 z3="-0.6169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.3370"
                                 y3="-0.4506"
                                 z3="2.6036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.0497"
                                 y3="1.5946"
                                 z3="-1.0128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.6342"
                                 y3="-1.2479"
                                 z3="2.2004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.6543"
                                 y3="-0.8560"
                                 z3="-1.5855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.8706"
                                 y3="-0.4183"
                                 z3="-2.6069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.2993"
                                 y3="1.0109"
                                 z3="-1.7205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.5365"
                                 y3="-0.0120"
                                 z3="-1.0089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.1989"
                                 y3="-2.7732"
                                 z3="-1.7643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.1770"
                                 y3="-2.9041"
                                 z3="-0.3152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.8544"
                                 y3="-2.4057"
                                 z3="-0.1514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.1720999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20N2O3/c1-10(2)20-13-6-4-12(5-7-13)9-17-8-11(3)14(18)16-15(17)19/h4-7,10-11,16H,8-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,10,13,14,16,17,7,8,18,6,12,15,9,11,5,4,1,2,3/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:40O1O1ONNCCCC3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s4;s1s5s6;s6;s2s4s5;s8;s12;s12;s3;s13s15;s14s15;s3;s18;s18;s6;s7;s7;s8;s8;s10;s10;s10;s5;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6290660 0.1444666 0.1408588</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">40  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="240">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9140</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-127.4274 -124.6353 -114.9596</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.3597 -21.1054 -1.9522</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.0866 -2.2946 7.3812 -6.3597 -21.1054 -1.9522</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">46.4946 8.4292 3.2804 22.0116 26.7478 12.5272 -2.9280 3.4995 17.4131 14.0064</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8588.6136 -1353.7872 -1022.2761 -266.4616 -312.9058 28.9856 34.2458 95.1636 -4.7263 -1666.2001 -1564.7567 -419.9936 -96.3407 -33.6007 -48.3727</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="-5.313699"
                                 y3="-0.955609"
                                 z3="-1.361882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.116772"
                                 y3="2.415764"
                                 z3="-1.286578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.083161"
                                 y3="-1.125205"
                                 z3="0.2547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.09481"
                                 y3="0.879202"
                                 z3="0.496021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.612881"
                                 y3="0.622934"
                                 z3="-1.306634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.977118"
                                 y3="-0.748961"
                                 z3="0.71453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.473374"
                                 y3="-0.479874"
                                 z3="0.937837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.947725"
                                 y3="1.557022"
                                 z3="1.155378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.371822"
                                 y3="-0.406678"
                                 z3="-0.729885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.365548"
                                 y3="-2.195875"
                                 z3="1.0729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.556463"
                                 y3="1.377034"
                                 z3="-0.709216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.389665"
                                 y3="0.871902"
                                 z3="0.897492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.005222"
                                 y3="0.95432"
                                 z3="-0.376183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.045546"
                                 y3="0.131864"
                                 z3="1.914569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.876024"
                                 y3="-0.426433"
                                 z3="0.389754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.236168"
                                 y3="0.31584"
                                 z3="-0.638953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.274362"
                                 y3="-0.510451"
                                 z3="1.671073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.83111"
                                 y3="-1.064382"
                                 z3="-1.035057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.587242"
                                 y3="0.271221"
                                 z3="-1.147829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.763374"
                                 y3="-2.279523"
                                 z3="-1.006632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.552005"
                                 y3="-0.048429"
                                 z3="1.357147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.238112"
                                 y3="-0.567475"
                                 z3="2.01339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.868405"
                                 y3="-1.244845"
                                 z3="0.406613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.157731"
                                 y3="1.593428"
                                 z3="2.240996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.939515"
                                 y3="2.589425"
                                 z3="0.766081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.218816"
                                 y3="-2.384373"
                                 z3="2.151448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.421842"
                                 y3="-2.379374"
                                 z3="0.818666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.75462"
                                 y3="-2.920541"
                                 z3="0.504797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.894456"
                                 y3="0.94916"
                                 z3="-2.236639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.515685"
                                 y3="1.532285"
                                 z3="-1.169276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.594863"
                                 y3="0.062908"
                                 z3="2.913099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.681614"
                                 y3="0.4086"
                                 z3="-1.633681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.786299"
                                 y3="-1.082191"
                                 z3="2.451126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.104237"
                                 y3="-1.173728"
                                 z3="-1.866557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.129414"
                                 y3="0.322572"
                                 z3="-2.109887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.904935"
                                 y3="1.136472"
                                 z3="-1.090524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.322761"
                                 y3="0.357678"
                                 z3="-0.328755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.358086"
                                 y3="-2.326973"
                                 z3="-1.936601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.183542"
                                 y3="-3.212992"
                                 z3="-0.909705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.456104"
                                 y3="-2.210419"
                                 z3="-0.149642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.1720999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20N2O3/c1-10(2)20-13-6-4-12(5-7-13)9-17-8-11(3)14(18)16-15(17)19/h4-7,10-11,16H,8-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,10,13,14,16,17,7,8,18,6,12,15,9,11,5,4,1,2,3/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:40O1O1ONNCCCC3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s4;s1s5s6;s6;s2s4s5;s8;s12;s12;s3;s13s15;s14s15;s3;s18;s18;s6;s7;s7;s8;s8;s10;s10;s10;s5;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 4.646737 0.000000 9.536408 7.304326 0.000000 4.144826 2.353543 6.499478 0.000000 2.321127 2.335162 8.045049 2.370606 0.000000 2.478032 4.181005 8.082147 2.498349 2.469791 0.000000 3.685441 3.668775 6.623540 1.478378 2.748147 1.543865 0.000000 5.631309 2.840292 5.771947 1.486606 3.746609 3.832640 2.554188 0.000000 1.260110 3.655316 8.542389 2.888099 1.403115 1.535996 2.527995 4.374331 0.000000 2.892303 5.647242 8.555493 3.865894 3.764887 1.540411 2.557972 5.076668 2.539941 0.000000 3.670089 1.267136 7.160652 1.383313 1.428844 2.926631 2.483505 2.469239 2.545110 4.383424 0.000000 6.401010 3.665502 4.247767 2.516714 4.576083 4.661488 3.166374 1.524634 5.191809 5.661632 3.393573 0.000000 6.674443 3.565318 3.767777 3.221270 4.722545 5.377224 3.985498 2.554003 5.557879 6.392866 3.602110 1.417022 0.000000 7.235864 5.046167 3.682729 3.525994 5.684913 5.238617 3.702841 2.565264 6.052358 5.950355 4.627004 1.418549 2.434256 0.000000 8.391651 5.984663 1.401322 5.140541 6.788577 6.868410 5.377668 4.375080 7.333842 7.485851 5.828562 2.850517 2.448068 2.446917 0.000000 7.690234 4.876186 2.507311 4.512528 5.895038 6.447530 5.029833 3.859706 6.647994 7.267861 4.909214 2.465652 1.411358 2.823455 1.420782 0.000000 8.183865 6.049174 2.378190 4.733028 6.694097 6.328733 4.804120 3.862931 7.067328 6.876545 5.706597 2.461993 2.819136 1.407781 1.418038 2.453657 0.000000 10.150655 7.774815 1.492180 7.354597 8.615206 8.985846 7.588772 6.713025 9.231449 9.502751 7.787356 5.216357 4.375693 4.945886 2.501886 2.965744 3.763900 0.000000 10.971847 7.998134 2.485830 7.879454 9.208212 9.797251 8.359885 7.047257 9.990854 10.491721 8.230135 5.617736 4.696484 5.479479 3.193992 3.389785 4.419546 1.538924 0.000000 11.161563 9.177189 2.397191 8.601545 9.819797 10.009106 8.652383 8.026968 10.310496 10.340528 9.092775 6.514132 5.787505 6.050298 3.704137 4.394574 4.740561 1.531827 2.560714 0.000000 2.965852 4.357969 8.771597 2.764027 2.903173 1.110944 2.163948 3.950825 2.125209 2.174186 3.206866 5.047613 5.907005 5.628126 7.500289 7.084941 6.849182 9.736408 10.448990 10.815372 0.000000 4.582832 4.450194 6.585024 2.101385 3.785449 2.178099 1.104462 2.629595 3.479099 2.839400 3.360810 3.197225 4.306406 3.358757 5.367538 5.275827 4.525799 7.714522 8.481325 8.722122 2.460521 0.000000 3.883462 4.040871 5.954707 2.137949 3.076850 2.188009 1.110570 3.042821 2.874238 2.753928 2.931339 3.133762 3.702273 3.558142 4.814529 4.514030 4.393258 6.855253 7.765399 7.830190 3.088144 1.782483 0.000000 6.062210 3.746969 6.229229 2.105511 4.422137 3.970621 2.779878 1.106343 4.812166 5.100329 3.272159 2.172565 3.454917 2.664049 4.876281 4.630863 4.065758 7.325483 7.663356 8.570213 3.872722 2.426629 3.453377 0.000000 6.019051 2.372658 6.267955 2.081466 3.912814 4.513813 3.435523 1.103392 4.795339 5.893295 2.502181 2.175746 2.785739 3.361413 4.878048 4.150695 4.556012 7.063605 7.185797 8.472183 4.511952 3.634301 3.961524 1.793042 0.000000 3.947610 6.267370 8.608483 4.231166 4.622703 2.190370 2.854213 5.217930 3.498109 1.104684 5.009491 5.780470 6.695249 5.839612 7.567948 7.532881 6.775227 9.684903 10.681581 10.470366 2.489691 2.691351 3.141242 5.020076 6.116512 0.000000 2.606452 6.192648 9.603962 4.668143 4.099158 2.180899 3.509382 5.968779 2.718839 1.101846 4.965423 6.659627 7.338142 7.023848 8.535368 8.248269 7.965616 10.501834 11.493158 11.333611 2.545562 3.853114 3.752847 5.999069 6.692009 1.795440 0.000000 3.126687 5.862399 8.044662 4.146455 3.982158 2.193000 2.790334 5.324517 2.867906 1.105040 4.623695 5.631335 6.200545 5.860566 7.085142 6.904481 6.596769 8.918029 10.009440 9.658547 3.100217 3.180026 2.524956 5.489457 6.192964 1.792878 1.780731 0.000000 2.531322 2.492730 8.611164 3.272774 1.024997 3.405855 3.760175 4.534148 2.082422 4.589795 2.075169 5.308714 5.241009 6.504162 7.391184 6.366966 7.446812 9.035135 9.568057 10.257242 3.787196 4.806913 3.988148 5.287151 4.520893 5.520232 4.769375 4.744429 0.000000 6.341011 2.779231 4.670851 3.164556 4.229756 5.379413 4.174109 2.747034 5.276396 6.538575 3.110281 2.173365 1.096671 3.428123 3.440690 2.172796 3.915776 5.038213 5.226034 6.488034 5.879026 4.703376 3.984942 3.799213 2.642113 6.984476 7.382900 6.392627 4.574783 0.000000 7.363691 5.525051 4.543889 3.707148 5.985389 5.137689 3.689221 2.775165 6.177362 5.752748 4.977845 2.181570 3.432548 1.097695 3.436629 3.921088 2.166123 5.899535 6.438818 6.896723 5.378069 3.038520 3.749717 2.421941 3.653394 5.453512 6.822912 5.798179 6.889066 4.339485 0.000000 8.115415 5.212840 2.807646 5.250840 6.306629 7.154912 5.828894 4.719092 7.157687 7.985698 5.406473 3.445942 2.165503 3.917063 2.197583 1.093852 3.454260 2.673642 2.949169 4.137203 7.840865 6.201416 5.253509 5.581892 4.860806 8.351277 8.913630 7.555222 6.625743 2.483866 5.014703 0.000000 8.953491 7.088457 2.551076 5.612016 7.614309 6.990752 5.506086 4.752614 7.862177 7.368087 6.676874 3.460652 3.913219 2.189073 2.165022 3.435945 1.094280 4.041664 4.757045 4.717274 7.491071 5.069639 5.086527 4.770584 5.495619 7.131417 8.468836 7.067626 8.410352 5.009839 2.515366 4.349606 0.000000 9.433970 7.205678 2.121917 6.944385 7.943263 8.494159 7.184082 6.489331 8.586266 9.023439 7.225701 5.061879 4.043970 5.035581 2.675425 2.686170 4.037723 1.109817 2.191745 2.171403 9.305326 7.459687 6.390995 7.226165 6.821403 9.321118 9.970466 8.392635 8.283883 4.548232 6.057235 2.140526 4.515277 0.000000 11.538547 8.547449 3.445936 8.645140 9.779966 10.548341 9.161905 7.891243 10.616598 11.252419 8.861051 6.503138 5.446299 6.486780 4.170583 4.161857 5.463608 2.182771 1.105506 2.849922 11.236132 9.370650 8.529635 8.581826 7.961129 11.514008 12.219183 10.726065 10.044235 5.819116 7.478574 3.481594 5.826887 2.529715 0.000000 10.434122 7.139986 2.756832 7.181904 8.536018 9.257643 7.820887 6.282879 9.411142 10.085970 7.475006 4.940634 3.968781 4.993466 2.958104 2.828369 4.154358 2.202790 1.103398 3.523206 9.840162 7.972505 7.334182 6.932803 6.302036 10.302891 11.074678 9.694962 8.875695 4.407764 5.979821 2.401661 4.685549 2.565223 1.789101 0.000000 11.755818 8.739500 2.748667 8.473945 9.987171 10.411561 8.926239 7.516717 10.729363 11.078141 8.945638 6.080274 5.351116 5.738683 3.607088 4.098562 4.598096 2.178563 1.104239 2.779795 11.012162 8.923569 8.378785 8.005527 7.675937 11.171172 12.113782 10.629917 10.410638 5.984004 6.588272 3.868252 4.723084 3.103528 1.791939 1.788027 0.000000 11.766117 9.733412 3.379546 9.362086 10.417245 10.785873 9.469365 8.832929 10.966978 11.138699 9.731152 7.340772 6.469539 7.007173 4.598776 5.065428 5.743855 2.176826 2.822583 1.104888 11.621989 9.622520 8.621880 9.450364 9.204914 11.339590 12.097973 10.420153 10.767437 7.043885 7.902270 4.592556 5.793039 2.532729 2.665034 3.850058 3.129500 0.000000 10.746734 9.226024 2.631641 8.467380 9.604631 9.624306 8.337368 8.038037 9.960557 9.805629 9.000900 6.552372 5.925326 6.023918 3.844236 4.605755 4.735765 2.180928 3.515596 1.103161 10.484939 8.403820 7.438834 8.558057 8.600473 9.922781 10.777585 9.054119 10.074438 6.661375 6.811852 4.460910 4.645672 2.497812 3.851665 4.362128 3.792758 1.794185 0.000000 11.898417 9.807568 2.640462 9.114865 10.523829 10.570467 9.160403 8.409124 10.992458 10.890499 9.716445 6.884684 6.307060 6.246710 4.036153 4.942597 4.867428 2.176687 2.812443 1.104120 11.319146 9.108642 8.398762 8.840526 8.864098 10.921501 11.918547 10.256288 11.021461 7.094791 6.993036 4.827878 4.637280 3.090922 3.219523 3.806976 2.577787 1.793436 1.789487 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6777705 0.1319915 0.1281110</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= 228 229 229 229 229 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 12880 NPrTT= 65460 LenC2= 10848 LenP2D= 34262.</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= 240 RedAO= T EigKep= 6.54D-04 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 229 229 229 229 229 MxSgAt= 40 MxSgA2= 40.</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">-917.134467678313</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.015098297842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.119369380471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.455879409176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.440781111335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.537235013541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081355604365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.586270119134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049035105593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.609130253887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022860134753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.610370816600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001240562714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.610438694445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067877845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.610463323827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024629381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.610409063454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000054260372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.610408863018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000200436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.610409450892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000587874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.610409675344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000224452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.610409725809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.610409728818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.610409728911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.610409728959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.610409728978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-917.610409729</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.144793094588e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.218241722654e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.847142448430e+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=425390610.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194310 IEndB=      194310 NGot=   939524096 MDV=   521132127</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521132127 LenY=   521074086</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=  28920 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">4.55735987e-01 -6.10199256e-01 8.56936936e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024666307 -0.022033411 -0.028580644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016229591 0.037373607 -0.020031919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021706684 -0.006143306 0.025968940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015996844 0.007954369 -0.008321769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006568689 -0.010224744 -0.008549755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001787719 -0.007893943 0.002912035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001405639 0.001159911 -0.003582504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001696764 0.015611796 -0.000596787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012419347 0.016168862 0.024580065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004227666 -0.003752485 -0.000006325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000528417 -0.021869966 0.035738850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018698780 0.007965772 0.008119548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008931854 0.006212662 -0.010337743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006625580 -0.006950614 0.005730158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013031893 0.005563256 0.001425801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003878575 0.010529399 -0.010900319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001786766 -0.011222340 0.012344026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013786168 -0.011202822 -0.030648230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004432750 0.005695112 -0.000291435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000814557 -0.005658647 0.006767342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002656354 0.006580089 0.003490833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001538572 0.000192141 0.004808710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002489151 -0.012389867 0.000823150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002964118 -0.003584384 0.005480147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002565054 0.003722864 -0.004373499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001196905 0.000133214 0.006808187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003827406 -0.001162295 -0.002158080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002986436 -0.004016740 -0.002755740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000484029 0.003663128 -0.007101936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005234993 0.003956380 -0.002063304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004313180 -0.001507479 0.005366338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005704547 0.001255035 -0.003634184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005327192 -0.003900687 0.001478713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009107405 0.003357077 -0.001145982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001579646 -0.002731690 -0.006074735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002536225 0.006200834 -0.001953332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005095247 -0.001780127 0.003564749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001226331 -0.002168412 -0.006222004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005515169 -0.003931681 0.001506269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006008764 0.000830135 0.002416362</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.037373607</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010375039</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">-917.635037533179</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.635051938680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014405502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.635051943101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.635051995378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.635052007895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.635052009377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.635052009596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.635052009607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.635052009607</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">-917.635052010</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.131761748613e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.157333761195e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.817551319373e+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=425390610.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194310 IEndB=      194310 NGot=   939524096 MDV=   521132127</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521132127 LenY=   521074086</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=  28920 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="240">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="240">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.131761748613D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5785.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-22T14:29:25.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.198891 -0.255452 -0.271884 -0.099561 -0.386459 -0.179442 -0.387424 -0.636728 0.132952 -0.705984 0.215259 0.533657 -0.382139 -0.363454 0.354565 -0.390626 -0.414086 0.014227 -0.683861 -0.688101 0.268921 0.224772 0.243208 0.232178 0.262293 0.208428 0.252245 0.223853 0.352164 0.273354 0.231204 0.243074 0.252422 0.206058 0.209262 0.223510 0.227973 0.208449 0.224970 0.225096</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  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">16  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">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="240">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="240">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="240">1.13253 0.85916 0.97648 0.85356 1.03652 1.12469 1.21152 0.28482 0.37237 0.37458 1.13251 0.85920 0.97017 0.86301 1.17339 1.03764 1.17171 0.40727 0.28547 0.38473 1.13234 0.85933 0.94350 0.91705 1.06898 1.23697 1.12005 0.27386 0.42315 0.30770 1.15918 0.83111 0.82135 0.67905 1.06488 0.99361 1.02574 0.27454 0.11983 0.14362 1.15920 0.83104 0.83079 0.72849 1.04452 1.05274 1.01953 0.24160 0.23213 0.25806 1.17428 0.81409 0.72582 0.57270 0.86781 0.90329 0.87070 0.03986 0.08531 0.11427 1.17431 0.81422 0.73099 0.65014 0.89336 0.80150 0.94434 0.07451 0.07176 0.21928 1.17428 0.81416 0.72734 0.73572 0.81023 0.92249 0.91867 0.05790 0.19549 0.23927 1.17460 0.81407 0.79352 0.26033 0.79406 0.78120 0.88827 0.09644 0.11414 0.13621 1.17422 0.81436 0.72395 0.70848 0.94060 0.85149 0.92208 0.23492 0.12564 0.20308 1.17446 0.81441 0.79223 0.13100 0.81985 0.84179 0.84272 0.12321 0.07268 0.16546 1.17436 0.81404 0.75194 0.38314 0.86629 0.82626 0.90373 -0.06921 0.08432 -0.24633 1.17439 0.81397 0.75001 0.59053 0.87876 0.81209 0.91885 0.10005 0.21604 0.13176 1.17440 0.81406 0.75217 0.54655 0.88463 0.80709 0.91812 0.13761 0.19184 0.17413 1.17447 0.81403 0.77708 0.30809 0.77456 0.80856 0.94434 0.00915 0.12877 -0.11284 1.17431 0.81411 0.74579 0.52661 0.89301 0.83228 0.91239 0.10801 0.20648 0.15226 1.17434 0.81409 0.74749 0.55890 0.88997 0.83654 0.90287 0.11703 0.22090 0.13508 1.17450 0.81409 0.74945 0.53477 0.86710 0.90661 0.75075 0.06271 0.03883 0.07748 1.17423 0.81434 0.72628 0.68542 0.91036 0.88059 0.92634 0.20234 0.14843 0.22067 1.17423 0.81430 0.72599 0.69591 0.90247 0.88673 0.92706 0.18595 0.16615 0.21263 0.50891 0.23238 0.51424 0.25650 0.51035 0.25038 0.51461 0.25879 0.50596 0.22632 0.51031 0.28049 0.50628 0.23548 0.50876 0.27273 0.48273 0.16378 0.51244 0.22223 0.51644 0.25510 0.51613 0.24366 0.51201 0.23797 0.51817 0.28500 0.50809 0.27847 0.51081 0.24470 0.50783 0.26340 0.50832 0.28658 0.50913 0.25634 0.50815 0.26628</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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.226233 -0.285097 -0.282929 -0.112901 -0.398112 -0.168137 -0.374404 -0.595543 0.147171 -0.698814 0.222193 0.511471 -0.386446 -0.400588 0.373794 -0.365252 -0.397200 0.023716 -0.689003 -0.691429 0.258716 0.229259 0.239264 0.226604 0.267716 0.209200 0.258237 0.218505 0.353490 0.265323 0.228469 0.240217 0.250021 0.196831 0.213443 0.244483 0.228773 0.205100 0.234524 0.225569</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">1.30044056e+00 -5.87484640e-01 8.24550403e-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">3.3054 -1.4932 2.0958</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1890</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-124.3147 -127.9004 -112.0681</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.7721 -21.8197 1.3524</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.8870 -6.4726 9.3596 -2.7721 -21.8197 1.3524</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">194.5522 4.5099 8.9728 17.2901 29.0611 18.0993 12.6964 7.6767 14.1247 16.2937</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9547.1255 -1311.4961 -949.4147 -25.1942 -367.8946 309.5513 92.5860 141.9655 26.4854 -1799.8848 -1660.5702 -398.6469 -49.0281 -4.2744 46.7187</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">-917.635052</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.773E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.145E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.1463961,-4.8122471,6.9586433,-2.0609623,-16.2223869,1.0055069</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H20N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3004406 -0.5874846 0.8245504</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="-5.31369852"
                        y3="-0.95560929"
                        z3="-1.36188246">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000004254 0.000009169 0.000007997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000004521 0.000005492 0.000004276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000047887 -0.000016929 -0.000021939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000004515 -0.000001634 -0.000008755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000005911 -0.000000920 0.000003559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000018663 -0.000006109 0.000001948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000006512 0.000006205 0.000000549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000007215 0.000004143 0.000011220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000010610 -0.000002536 -0.000023029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000790 0.000008853 0.000001896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000012678 -0.000009993 0.000006081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000014825 -0.000012825 0.000014186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000008871 0.000001727 -0.000013016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000024498 0.000011419 0.000002228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000068738 0.000028835 0.000018742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000746 -0.000002189 -0.000002170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000033303 -0.000016198 -0.000008796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000019357 0.000002292 0.000013820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002243 0.000004387 0.000003600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000008464 -0.000006425 -0.000004937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000006760 -0.000002299 0.000002144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000296 -0.000007366 -0.000005005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003250 0.000000434 -0.000003522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000118 -0.000004383 -0.000001646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002134 -0.000001782 0.000006702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002214 -0.000004022 -0.000007797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001879 -0.000002862 -0.000009022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000572 -0.000002656 -0.000004087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000004560 0.000003515 0.000003696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001919 0.000002990 0.000007963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000379 -0.000003980 -0.000002743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000003357 0.000003150 0.000004427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003543 -0.000002275 -0.000001843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000011614 0.000003350 0.000000302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000002568 0.000006157 0.000001799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000005 -0.000000929 0.000003971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000003183 0.000001138 0.000001540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000003314 0.000002744 -0.000000069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000000250 0.000003347 -0.000002099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000000366 -0.000001035 -0.000002171</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.11677244"
                        y3="2.41576395"
                        z3="-1.28657843"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.08316099"
                        y3="-1.1252047"
                        z3="0.25469984"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.09481004"
                        y3="0.87920212"
                        z3="0.49602057"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.61288073"
                        y3="0.62293399"
                        z3="-1.30663383"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.977118"
                        y3="-0.74896116"
                        z3="0.71453029"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.47337438"
                        y3="-0.47987432"
                        z3="0.93783726"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.94772497"
                        y3="1.55702241"
                        z3="1.15537783"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.37182151"
                        y3="-0.40667835"
                        z3="-0.72988524"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.36554791"
                        y3="-2.19587512"
                        z3="1.07289989"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.55646269"
                        y3="1.37703433"
                        z3="-0.70921555"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.38966543"
                        y3="0.87190235"
                        z3="0.89749221"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.00522204"
                        y3="0.9543196"
                        z3="-0.37618303"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.04554643"
                        y3="0.13186433"
                        z3="1.9145687"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.87602351"
                        y3="-0.42643299"
                        z3="0.38975449"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.23616796"
                        y3="0.31583996"
                        z3="-0.63895268"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.2743623"
                        y3="-0.51045119"
                        z3="1.67107307"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.83111027"
                        y3="-1.06438179"
                        z3="-1.0350573"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.58724162"
                        y3="0.27122085"
                        z3="-1.14782876"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.76337425"
                        y3="-2.27952336"
                        z3="-1.00663162"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.55200461"
                        y3="-0.04842933"
                        z3="1.35714733"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.23811165"
                        y3="-0.56747483"
                        z3="2.01339013"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.86840521"
                        y3="-1.24484472"
                        z3="0.40661304"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.15773137"
                        y3="1.59342843"
                        z3="2.24099624"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.93951523"
                        y3="2.5894246"
                        z3="0.76608146"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.21881563"
                        y3="-2.38437331"
                        z3="2.15144767"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.42184185"
                        y3="-2.37937444"
                        z3="0.81866585"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.75462003"
                        y3="-2.92054054"
                        z3="0.50479744"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.89445638"
                        y3="0.94915983"
                        z3="-2.23663921"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.51568472"
                        y3="1.53228472"
                        z3="-1.16927616"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.59486257"
                        y3="0.06290821"
                        z3="2.9130993"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.68161403"
                        y3="0.40860047"
                        z3="-1.63368145"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.78629858"
                        y3="-1.08219136"
                        z3="2.45112575"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.10423741"
                        y3="-1.17372766"
                        z3="-1.86655721"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.12941369"
                        y3="0.32257167"
                        z3="-2.10988712"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.90493498"
                        y3="1.1364722"
                        z3="-1.09052409"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.32276057"
                        y3="0.35767831"
                        z3="-0.32875533"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.35808629"
                        y3="-2.32697284"
                        z3="-1.93660126"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.18354156"
                        y3="-3.21299229"
                        z3="-0.90970526"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.45610395"
                        y3="-2.21041874"
                        z3="-0.14964236"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.1720999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H20N2O3/c1-10(2)20-13-6-4-12(5-7-13)9-17-8-11(3)14(18)16-15(17)19/h4-7,10-11,16H,8-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,10,13,14,16,17,7,8,18,6,12,15,9,11,5,4,1,2,3/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:40O1O1ONNCCCC3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s4;s1s5s6;s6;s2s4s5;s8;s12;s12;s3;s13s15;s14s15;s3;s18;s18;s6;s7;s7;s8;s8;s10;s10;s10;s5;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000148973</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-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">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H20N2O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.3137"
                        y3="-0.95561"
                        z3="-1.36188"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.11677"
                        y3="2.41576"
                        z3="-1.28658"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.08316"
                        y3="-1.12521"
                        z3="0.2547"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.09481"
                        y3="0.8792"
                        z3="0.49602"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.61288"
                        y3="0.62293"
                        z3="-1.30663"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.97712"
                        y3="-0.74896"
                        z3="0.71453"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.47337"
                        y3="-0.47987"
                        z3="0.93784"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.94773"
                        y3="1.55702"
                        z3="1.15538"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.37182"
                        y3="-0.40668"
                        z3="-0.72989"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.36555"
                        y3="-2.19588"
                        z3="1.0729"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.55646"
                        y3="1.37703"
                        z3="-0.70922"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.38967"
                        y3="0.8719"
                        z3="0.89749"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.00522"
                        y3="0.95432"
                        z3="-0.37618"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.04555"
                        y3="0.13186"
                        z3="1.91457"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.87602"
                        y3="-0.42643"
                        z3="0.38975"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.23617"
                        y3="0.31584"
                        z3="-0.63895"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.27436"
                        y3="-0.51045"
                        z3="1.67107"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.83111"
                        y3="-1.06438"
                        z3="-1.03506"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.58724"
                        y3="0.27122"
                        z3="-1.14783"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.76337"
                        y3="-2.27952"
                        z3="-1.00663"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.55201"
                        y3="-0.04843"
                        z3="1.35715"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.23811"
                        y3="-0.56748"
                        z3="2.01339"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.86841"
                        y3="-1.24485"
                        z3="0.40661"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.15773"
                        y3="1.59343"
                        z3="2.2410"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.93952"
                        y3="2.58943"
                        z3="0.76608"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.21882"
                        y3="-2.38437"
                        z3="2.15145"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.42184"
                        y3="-2.37937"
                        z3="0.81867"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.75462"
                        y3="-2.92054"
                        z3="0.5048"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.89446"
                        y3="0.94916"
                        z3="-2.23664"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.51569"
                        y3="1.53229"
                        z3="-1.16928"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.59486"
                        y3="0.06291"
                        z3="2.9131"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.68161"
                        y3="0.4086"
                        z3="-1.63368"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.7863"
                        y3="-1.08219"
                        z3="2.45113"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.10424"
                        y3="-1.17373"
                        z3="-1.86656"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.12941"
                        y3="0.32257"
                        z3="-2.10989"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.90494"
                        y3="1.13647"
                        z3="-1.09052"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.32276"
                        y3="0.35768"
                        z3="-0.32876"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.35809"
                        y3="-2.32697"
                        z3="-1.9366"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.18354"
                        y3="-3.21299"
                        z3="-0.90971"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.4561"
                        y3="-2.21042"
                        z3="-0.14964"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
               </bondArray>
               <formula concise="C 15 H 20 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.1720999999999</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/C15H20N2O3/c1-10(2)20-13-6-4-12(5-7-13)9-17-8-11(3)14(18)16-15(17)19/h4-7,10-11,16H,8-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,10,13,14,16,17,7,8,18,6,12,15,9,11,5,4,1,2,3/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:40O1O1ONNCCCC3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s4;s1s5s6;s6;s2s4s5;s8;s12;s12;s3;s13s15;s14s15;s3;s18;s18;s6;s7;s7;s8;s8;s10;s10;s10;s5;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10069.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=000148973-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">000148973</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="40">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000250 0.000060 0.071149 0.027169</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.202428e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1508.9712082411</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">560</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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="-5.313699"
                                 y3="-0.955609"
                                 z3="-1.361882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.116772"
                                 y3="2.415764"
                                 z3="-1.286578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.083161"
                                 y3="-1.125205"
                                 z3="0.2547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.09481"
                                 y3="0.879202"
                                 z3="0.496021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.612881"
                                 y3="0.622934"
                                 z3="-1.306634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.977118"
                                 y3="-0.748961"
                                 z3="0.71453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.473374"
                                 y3="-0.479874"
                                 z3="0.937837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.947725"
                                 y3="1.557022"
                                 z3="1.155378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.371822"
                                 y3="-0.406678"
                                 z3="-0.729885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.365548"
                                 y3="-2.195875"
                                 z3="1.0729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.556463"
                                 y3="1.377034"
                                 z3="-0.709216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.389665"
                                 y3="0.871902"
                                 z3="0.897492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.005222"
                                 y3="0.95432"
                                 z3="-0.376183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.045546"
                                 y3="0.131864"
                                 z3="1.914569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.876024"
                                 y3="-0.426433"
                                 z3="0.389754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.236168"
                                 y3="0.31584"
                                 z3="-0.638953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.274362"
                                 y3="-0.510451"
                                 z3="1.671073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.83111"
                                 y3="-1.064382"
                                 z3="-1.035057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.587242"
                                 y3="0.271221"
                                 z3="-1.147829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.763374"
                                 y3="-2.279523"
                                 z3="-1.006632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.552005"
                                 y3="-0.048429"
                                 z3="1.357147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.238112"
                                 y3="-0.567475"
                                 z3="2.01339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.868405"
                                 y3="-1.244845"
                                 z3="0.406613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.157731"
                                 y3="1.593428"
                                 z3="2.240996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.939515"
                                 y3="2.589425"
                                 z3="0.766081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.218816"
                                 y3="-2.384373"
                                 z3="2.151448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.421842"
                                 y3="-2.379374"
                                 z3="0.818666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.75462"
                                 y3="-2.920541"
                                 z3="0.504797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.894456"
                                 y3="0.94916"
                                 z3="-2.236639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.515685"
                                 y3="1.532285"
                                 z3="-1.169276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.594863"
                                 y3="0.062908"
                                 z3="2.913099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.681614"
                                 y3="0.4086"
                                 z3="-1.633681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.786299"
                                 y3="-1.082191"
                                 z3="2.451126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.104237"
                                 y3="-1.173728"
                                 z3="-1.866557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.129414"
                                 y3="0.322572"
                                 z3="-2.109887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.904935"
                                 y3="1.136472"
                                 z3="-1.090524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.322761"
                                 y3="0.357678"
                                 z3="-0.328755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.358086"
                                 y3="-2.326973"
                                 z3="-1.936601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.183542"
                                 y3="-3.212992"
                                 z3="-0.909705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.456104"
                                 y3="-2.210419"
                                 z3="-0.149642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.1720999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20N2O3/c1-10(2)20-13-6-4-12(5-7-13)9-17-8-11(3)14(18)16-15(17)19/h4-7,10-11,16H,8-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,10,13,14,16,17,7,8,18,6,12,15,9,11,5,4,1,2,3/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:40O1O1ONNCCCC3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s4;s1s5s6;s6;s2s4s5;s8;s12;s12;s3;s13s15;s14s15;s3;s18;s18;s6;s7;s7;s8;s8;s10;s10;s10;s5;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 4.646737 0.000000 9.536408 7.304325 0.000000 4.144826 2.353543 6.499478 0.000000 2.321127 2.335162 8.045049 2.370607 0.000000 2.478031 4.181005 8.082147 2.498348 2.469791 0.000000 3.685441 3.668775 6.623540 1.478377 2.748147 1.543865 0.000000 5.631309 2.840292 5.771947 1.486605 3.746609 3.832640 2.554188 0.000000 1.260110 3.655316 8.542390 2.888099 1.403115 1.535996 2.527995 4.374331 0.000000 2.892302 5.647242 8.555494 3.865894 3.764887 1.540411 2.557973 5.076667 2.539941 0.000000 3.670088 1.267137 7.160652 1.383314 1.428844 2.926631 2.483505 2.469240 2.545110 4.383424 0.000000 6.401010 3.665501 4.247768 2.516714 4.576082 4.661488 3.166373 1.524633 5.191809 5.661632 3.393573 0.000000 6.674443 3.565317 3.767777 3.221270 4.722545 5.377224 3.985498 2.554003 5.557879 6.392866 3.602110 1.417022 0.000000 7.235864 5.046167 3.682729 3.525993 5.684913 5.238616 3.702840 2.565263 6.052358 5.950354 4.627004 1.418549 2.434256 0.000000 8.391652 5.984662 1.401321 5.140541 6.788578 6.868410 5.377668 4.375081 7.333843 7.485852 5.828563 2.850518 2.448068 2.446918 0.000000 7.690234 4.876186 2.507311 4.512528 5.895038 6.447530 5.029832 3.859706 6.647995 7.267861 4.909214 2.465652 1.411359 2.823456 1.420783 0.000000 8.183865 6.049173 2.378190 4.733027 6.694097 6.328733 4.804120 3.862930 7.067328 6.876545 5.706597 2.461993 2.819136 1.407781 1.418039 2.453658 0.000000 10.150655 7.774815 1.492180 7.354596 8.615206 8.985846 7.588771 6.713025 9.231450 9.502751 7.787356 5.216356 4.375693 4.945886 2.501885 2.965744 3.763900 0.000000 10.971848 7.998134 2.485830 7.879455 9.208213 9.797251 8.359885 7.047258 9.990855 10.491722 8.230136 5.617736 4.696485 5.479480 3.193992 3.389785 4.419547 1.538924 0.000000 11.161563 9.177189 2.397191 8.601544 9.819797 10.009106 8.652382 8.026968 10.310496 10.340528 9.092775 6.514132 5.787505 6.050298 3.704136 4.394574 4.740562 1.531826 2.560714 0.000000 2.965851 4.357968 8.771598 2.764027 2.903173 1.110944 2.163948 3.950825 2.125208 2.174186 3.206866 5.047613 5.907005 5.628126 7.500290 7.084942 6.849182 9.736408 10.448991 10.815372 0.000000 4.582831 4.450194 6.585024 2.101385 3.785449 2.178099 1.104462 2.629595 3.479099 2.839400 3.360810 3.197225 4.306406 3.358757 5.367539 5.275827 4.525799 7.714522 8.481325 8.722122 2.460521 0.000000 3.883463 4.040871 5.954706 2.137950 3.076851 2.188009 1.110571 3.042821 2.874239 2.753928 2.931339 3.133761 3.702273 3.558141 4.814529 4.514030 4.393258 6.855252 7.765399 7.830190 3.088144 1.782483 0.000000 6.062210 3.746969 6.229228 2.105510 4.422137 3.970621 2.779878 1.106343 4.812166 5.100329 3.272160 2.172565 3.454917 2.664048 4.876281 4.630863 4.065757 7.325482 7.663356 8.570212 3.872722 2.426629 3.453377 0.000000 6.019051 2.372657 6.267955 2.081466 3.912815 4.513813 3.435523 1.103393 4.795339 5.893296 2.502182 2.175747 2.785738 3.361413 4.878049 4.150695 4.556012 7.063605 7.185797 8.472183 4.511953 3.634302 3.961525 1.793043 0.000000 3.947610 6.267370 8.608483 4.231166 4.622703 2.190371 2.854214 5.217929 3.498109 1.104684 5.009491 5.780470 6.695249 5.839612 7.567949 7.532882 6.775227 9.684903 10.681581 10.470367 2.489691 2.691350 3.141243 5.020076 6.116512 0.000000 2.606452 6.192648 9.603962 4.668143 4.099158 2.180899 3.509382 5.968778 2.718838 1.101846 4.965423 6.659626 7.338142 7.023847 8.535369 8.248269 7.965615 10.501834 11.493158 11.333611 2.545561 3.853113 3.752847 5.999068 6.692009 1.795440 0.000000 3.126688 5.862399 8.044662 4.146455 3.982159 2.193001 2.790335 5.324517 2.867906 1.105041 4.623695 5.631335 6.200546 5.860565 7.085143 6.904482 6.596769 8.918029 10.009441 9.658547 3.100218 3.180027 2.524956 5.489457 6.192965 1.792879 1.780731 0.000000 2.531323 2.492730 8.611163 3.272774 1.024996 3.405855 3.760174 4.534148 2.082422 4.589795 2.075168 5.308713 5.241008 6.504162 7.391184 6.366965 7.446811 9.035134 9.568057 10.257241 3.787196 4.806912 3.988148 5.287150 4.520893 5.520232 4.769375 4.744429 0.000000 6.341012 2.779231 4.670851 3.164556 4.229757 5.379413 4.174109 2.747034 5.276397 6.538575 3.110282 2.173365 1.096671 3.428124 3.440690 2.172796 3.915775 5.038213 5.226034 6.488033 5.879026 4.703377 3.984942 3.799212 2.642113 6.984477 7.382900 6.392627 4.574783 0.000000 7.363691 5.525050 4.543888 3.707148 5.985389 5.137689 3.689221 2.775164 6.177362 5.752748 4.977846 2.181570 3.432548 1.097694 3.436629 3.921088 2.166122 5.899534 6.438818 6.896722 5.378070 3.038520 3.749717 2.421941 3.653394 5.453513 6.822912 5.798180 6.889066 4.339484 0.000000 8.115416 5.212840 2.807646 5.250840 6.306629 7.154911 5.828893 4.719092 7.157687 7.985697 5.406473 3.445942 2.165503 3.917063 2.197582 1.093851 3.454259 2.673642 2.949169 4.137202 7.840865 6.201415 5.253509 5.581891 4.860806 8.351277 8.913630 7.555222 6.625742 2.483866 5.014702 0.000000 8.953492 7.088457 2.551076 5.612016 7.614310 6.990752 5.506087 4.752614 7.862178 7.368088 6.676875 3.460652 3.913220 2.189074 2.165023 3.435946 1.094280 4.041663 4.757046 4.717274 7.491072 5.069640 5.086527 4.770583 5.495619 7.131418 8.468836 7.067627 8.410352 5.009839 2.515365 4.349605 0.000000 9.433970 7.205677 2.121917 6.944385 7.943262 8.494159 7.184081 6.489330 8.586266 9.023439 7.225701 5.061879 4.043970 5.035581 2.675425 2.686169 4.037723 1.109817 2.191746 2.171403 9.305326 7.459686 6.390995 7.226164 6.821403 9.321118 9.970466 8.392634 8.283882 4.548232 6.057234 2.140525 4.515277 0.000000 11.538548 8.547448 3.445937 8.645140 9.779966 10.548341 9.161905 7.891243 10.616599 11.252419 8.861051 6.503139 5.446300 6.486781 4.170583 4.161857 5.463608 2.182772 1.105506 2.849922 11.236133 9.370650 8.529635 8.581826 7.961129 11.514008 12.219184 10.726066 10.044235 5.819116 7.478574 3.481594 5.826887 2.529716 0.000000 10.434123 7.139986 2.756832 7.181904 8.536019 9.257642 7.820887 6.282879 9.411142 10.085970 7.475007 4.940634 3.968781 4.993466 2.958103 2.828369 4.154358 2.202790 1.103397 3.523206 9.840162 7.972505 7.334182 6.932803 6.302035 10.302891 11.074678 9.694962 8.875694 4.407764 5.979821 2.401661 4.685549 2.565223 1.789101 0.000000 11.755819 8.739500 2.748667 8.473945 9.987171 10.411561 8.926239 7.516718 10.729364 11.078141 8.945639 6.080274 5.351117 5.738684 3.607088 4.098563 4.598097 2.178564 1.104240 2.779795 11.012163 8.923570 8.378786 8.005527 7.675937 11.171173 12.113783 10.629917 10.410639 5.984004 6.588272 3.868252 4.723084 3.103528 1.791939 1.788028 0.000000 11.766117 9.733412 3.379546 9.362086 10.417245 10.785873 9.469364 8.832928 10.966979 11.138699 9.731152 7.340772 6.469539 7.007173 4.598775 5.065428 5.743855 2.176826 2.822583 1.104887 11.621989 9.622520 8.621880 9.450363 9.204914 11.339590 12.097973 10.420152 10.767436 7.043885 7.902269 4.592556 5.793038 2.532729 2.665034 3.850058 3.129500 0.000000 10.746735 9.226024 2.631641 8.467380 9.604631 9.624307 8.337368 8.038037 9.960558 9.805629 9.000901 6.552372 5.925326 6.023919 3.844235 4.605755 4.735765 2.180928 3.515596 1.103161 10.484939 8.403820 7.438834 8.558057 8.600473 9.922782 10.777586 9.054120 10.074438 6.661375 6.811852 4.460910 4.645672 2.497812 3.851665 4.362127 3.792757 1.794185 0.000000 11.898417 9.807568 2.640462 9.114865 10.523829 10.570467 9.160402 8.409124 10.992459 10.890499 9.716445 6.884684 6.307060 6.246711 4.036152 4.942597 4.867429 2.176687 2.812443 1.104120 11.319147 9.108642 8.398762 8.840525 8.864098 10.921501 11.918547 10.256288 11.021460 7.094791 6.993035 4.827878 4.637280 3.090923 3.219523 3.806976 2.577787 1.793437 1.789487 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H20N2O3</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="5.164516"
                                 y3="0.467087"
                                 z3="-1.879223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.210311"
                                 y3="-2.69859"
                                 z3="-0.193005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.166333"
                                 y3="0.855538"
                                 z3="0.051438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.139096"
                                 y3="-0.550026"
                                 z3="0.764996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.578555"
                                 y3="-1.016498"
                                 z3="-1.059871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.911237"
                                 y3="1.104317"
                                 z3="0.161333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.437261"
                                 y3="0.883994"
                                 z3="0.564288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.062514"
                                 y3="-0.935281"
                                 z3="1.71502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.282855"
                                 y3="0.196412"
                                 z3="-1.020569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.21059"
                                 y3="2.582376"
                                 z3="-0.152668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.595665"
                                 y3="-1.492698"
                                 z3="-0.138592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.326167"
                                 y3="-0.492305"
                                 z3="1.267981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.974382"
                                 y3="-1.141688"
                                 z3="0.188134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.998942"
                                 y3="0.578991"
                                 z3="1.909838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.910461"
                                 y3="0.341345"
                                 z3="0.400856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.253878"
                                 y3="-0.737724"
                                 z3="-0.24963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.27597"
                                 y3="0.994769"
                                 z3="1.487729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.94855"
                                 y3="0.21233"
                                 z3="-1.044473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.614466"
                                 y3="-1.078024"
                                 z3="-0.534738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.960607"
                                 y3="1.275855"
                                 z3="-1.481676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.552749"
                                 y3="0.775047"
                                 z3="1.006461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.230495"
                                 y3="1.411934"
                                 z3="1.512109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.764838"
                                 y3="1.31763"
                                 z3="-0.205889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.308569"
                                 y3="-0.493318"
                                 z3="2.698951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.112893"
                                 y3="-2.034017"
                                 z3="1.80287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.085276"
                                 y3="3.206956"
                                 z3="0.749842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.243289"
                                 y3="2.690485"
                                 z3="-0.521326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.533829"
                                 y3="2.963565"
                                 z3="-0.938673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.852448"
                                 y3="-1.695252"
                                 z3="-1.777431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.471547"
                                 y3="-1.978937"
                                 z3="-0.310723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.522863"
                                 y3="1.090461"
                                 z3="2.756407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.722982"
                                 y3="-1.268795"
                                 z3="-1.082945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.801125"
                                 y3="1.81973"
                                 z3="1.978749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.257405"
                                 y3="-0.009539"
                                 z3="-1.883989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.181833"
                                 y3="-1.562441"
                                 z3="-1.350567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.872955"
                                 y3="-1.801231"
                                 z3="-0.154449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.316192"
                                 y3="-0.841236"
                                 z3="0.284321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.586132"
                                 y3="0.891786"
                                 z3="-2.3075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.443405"
                                 y3="2.187945"
                                 z3="-1.824545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.619663"
                                 y3="1.54661"
                                 z3="-0.63822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.1720999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20N2O3/c1-10(2)20-13-6-4-12(5-7-13)9-17-8-11(3)14(18)16-15(17)19/h4-7,10-11,16H,8-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,10,13,14,16,17,7,8,18,6,12,15,9,11,5,4,1,2,3/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:40O1O1ONNCCCC3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s4;s1s5s6;s6;s2s4s5;s8;s12;s12;s3;s13s15;s14s15;s3;s18;s18;s6;s7;s7;s8;s8;s10;s10;s10;s5;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6777706 0.1319915 0.1281110</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= 12880 NPrTT= 65460 LenC2= 10848 LenP2D= 34262.</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= 240 RedAO= T EigKep= 6.54D-04 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 227 228 228 228 229 MxSgAt= 40 MxSgA2= 40.</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">-917.176914473807</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.968793205122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.208121268685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.473219787865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.504426582744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.602471441684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.129251653819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.617169256690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014697815006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.634290112770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017120856080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.635168463201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000878350431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.635213176703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044713502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.635231240348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018063645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.635085153328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000146087020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.635084162540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000990788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.635085764538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001601997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.635085800681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.635085866715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.635085869443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.635085869656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.635085869735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.635085869744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-917.635085870</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.131759879829e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.157333229175e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.817550947082e+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=425391010.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194710 IEndB=      194710 NGot=   939524096 MDV=   521131727</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521131727 LenY=   521073686</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=  28920 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=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 939523452 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=425208093.</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= 28920 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 3.33D+02 1.08D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.23D+02 1.96D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 4.19D-01 6.00D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 1.83D-04 1.09D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">76 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 2.43D-08 1.46D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 2.52D-12 2.29D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.04D-15 2.48D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 565 with 123 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 187.14 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">240.625 -2.325 167.501 5.641 13.410 153.297</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">362.130 -11.650 323.271 5.885 45.540 286.927</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">PT3164.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-22T14:42:55.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-18.78862 -18.75494 -18.74285 -14.04782 -14.04325 -10.03754 -10.02068 -9.96805 -9.96736 -9.95488 -9.94374 -9.93593 -9.91395 -9.91295 -9.91021 -9.90920 -9.90643 -9.89847 -9.89548 -9.89376 -0.98019 -0.96386 -0.95992 -0.88077 -0.84604 -0.78174 -0.74572 -0.72773 -0.69423 -0.68165 -0.64648 -0.63780 -0.62961 -0.61253 -0.57358 -0.56511 -0.54387 -0.52043 -0.50680 -0.49322 -0.48365 -0.46392 -0.44240 -0.43413 -0.42463 -0.41490 -0.40715 -0.40185 -0.39186 -0.39042 -0.38408 -0.37807 -0.36966 -0.36630 -0.36061 -0.35542 -0.35078 -0.34908 -0.34250 -0.33778 -0.32675 -0.32555 -0.32318 -0.31584 -0.31152 -0.30755 -0.27714 -0.27427 -0.24509 -0.23510 -0.23235 -0.21897 -0.21277 -0.19320</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="166">-0.06166 -0.04447 -0.03408 0.00500 0.05426 0.06272 0.07368 0.07930 0.08363 0.08600 0.08964 0.09673 0.10193 0.10982 0.11246 0.11612 0.12137 0.12581 0.13056 0.14235 0.14588 0.15002 0.15475 0.15896 0.16394 0.16509 0.16913 0.17801 0.17887 0.18218 0.18785 0.19111 0.19463 0.20004 0.20548 0.20965 0.21691 0.22541 0.23221 0.23947 0.25209 0.25735 0.25903 0.26852 0.27499 0.28494 0.29091 0.29428 0.29970 0.30313 0.31123 0.31431 0.31810 0.32313 0.33049 0.33628 0.33676 0.35262 0.35386 0.35979 0.36430 0.36858 0.37445 0.38763 0.39061 0.39762 0.40104 0.40976 0.41231 0.42120 0.42342 0.43342 0.43601 0.44812 0.45832 0.46396 0.47305 0.47933 0.48894 0.49520 0.51312 0.52978 0.53802 0.56371 0.58175 0.59467 0.60815 0.62299 0.63636 0.64919 0.66236 0.68257 0.70053 0.71588 0.74127 0.75640 0.76058 0.77831 0.79105 0.80277 0.81412 0.82643 0.83825 0.85332 0.85837 0.87500 0.88759 0.89933 0.92058 0.93252 0.94205 0.94689 0.95527 0.96115 0.96358 0.99636 1.00585 1.04271 1.04422 1.05110 1.05508 1.05882 1.07732 1.08740 1.09538 1.10602 1.11456 1.13861 1.14348 1.15732 1.16705 1.17508 1.20822 1.21789 1.23929 1.26703 1.28501 1.30108 1.34700 1.38196 1.43644 1.45715 1.53041 1.66900 1.71746 1.81893 22.29280 22.36418 22.42982 22.48192 22.52446 22.54072 22.57319 22.59379 22.61080 22.61754 22.63203 22.64629 22.65741 22.71233 22.78272 31.46389 31.49434 41.53992 41.56137 41.57716</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.226196 -0.285062 -0.282855 -0.112800 -0.397793 -0.168002 -0.374503 -0.595307 0.146910 -0.698781 0.221843 0.511380 -0.386600 -0.400550 0.373442 -0.364943 -0.397262 0.023797 -0.688998 -0.691487 0.258704 0.229234 0.239285 0.226580 0.267671 0.209186 0.258225 0.218496 0.353485 0.265445 0.228483 0.240185 0.250072 0.196820 0.213437 0.244470 0.228770 0.205113 0.234533 0.225575</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.226196 -0.285062 -0.282855 -0.112800 -0.044309 0.090702 0.094016 -0.101056 0.146910 -0.012874 0.221843 0.511380 -0.121155 -0.172068 0.373442 -0.124757 -0.147190 0.220617 -0.002321 -0.026267</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">-1.31095857e+00 8.19766674e-01 5.70283309e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.40624705e+02 -2.32484579e+00 1.67501349e+02 5.64117198e+00 1.34095525e+01 1.53297276e+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">-4.3312 0.0007 0.0010 0.0011 1.2914 12.5830 19.6743 24.7990 34.6365</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="114">19.6183 24.7564 34.5878 50.9586 72.4694 84.6199 106.8867 129.5161 155.8084 169.2608 175.8828 182.2570 212.0684 233.8973 262.8543 267.6037 288.2320 320.0093 336.2354 353.5537 378.6760 389.4387 407.9256 416.1090 432.2104 459.0531 486.6762 529.1785 571.9170 590.4654 630.6651 648.2782 680.8961 709.1000 721.1940 727.6755 749.5525 762.0457 800.7272 818.2827 827.7338 846.0456 851.8554 905.4753 921.2762 926.7874 934.8165 941.2898 951.8783 963.9591 968.6496 1002.9831 1059.9716 1090.9830 1105.1087 1115.5558 1130.2562 1149.5064 1150.6694 1157.2491 1176.9493 1186.1115 1211.5693 1224.5507 1230.2817 1243.8556 1272.1260 1274.1195 1308.8738 1320.5935 1321.4182 1342.4817 1351.1232 1355.2742 1367.3811 1380.3622 1382.2374 1392.8660 1397.2612 1419.4087 1423.8118 1455.5864 1458.7015 1466.8484 1468.9560 1469.2470 1480.0165 1486.8662 1488.5011 1497.6299 1581.7695 1620.3595 1631.7269 1647.5079 2957.3241 2973.8775 2974.3519 2988.4726 2993.5492 2994.1001 3002.5085 3053.1333 3076.0398 3084.5582 3085.9865 3093.2637 3095.5030 3102.5916 3110.4994 3114.0999 3131.1884 3163.1801 3166.1549 3524.3585</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">3.9673 4.4480 4.5828 4.4238 6.1736 3.0706 3.6759 3.5704 4.7406 2.0131 1.0770 1.5185 2.2357 1.5095 3.2315 3.1002 3.8582 3.7355 3.0904 3.3596 6.1957 2.2346 3.4344 3.0323 4.7203 2.7622 4.6385 3.7644 4.0545 3.9146 6.3718 3.5806 3.0277 4.0125 4.4251 4.2045 3.9728 1.7481 3.1004 3.2964 1.2905 1.9384 3.2522 1.5392 1.9358 1.6980 1.6022 1.3421 1.4405 1.6400 1.3916 2.7822 2.1305 2.0083 1.7931 2.0238 1.7247 2.0511 2.0015 2.1102 1.4723 1.7610 2.1616 3.2068 2.8730 1.8245 1.5883 1.4959 1.3432 1.3240 1.4289 1.3667 2.1668 1.4010 1.7961 1.9001 1.9060 1.2335 1.2455 3.0869 2.4050 1.0503 1.0976 1.0490 1.0502 1.0502 1.0576 1.0598 1.1411 2.5056 6.9523 6.4618 10.4052 5.0268 1.0709 1.0777 1.0847 1.0358 1.0365 1.0362 1.0636 1.0961 1.0998 1.0994 1.1003 1.1001 1.0997 1.1004 1.0991 1.0897 1.0900 1.0937 1.0945 1.0767</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0009 0.0016 0.0032 0.0068 0.0191 0.0130 0.0247 0.0353 0.0678 0.0340 0.0196 0.0297 0.0592 0.0487 0.1315 0.1308 0.1888 0.2254 0.2059 0.2474 0.5234 0.1997 0.3367 0.3093 0.5195 0.3429 0.6473 0.6211 0.7814 0.8041 1.4932 0.8866 0.8270 1.1887 1.3560 1.3117 1.3151 0.5981 1.1712 1.3005 0.5209 0.8175 1.3905 0.7435 0.9680 0.8593 0.8249 0.7006 0.7690 0.8979 0.7693 1.6490 1.4104 1.4084 1.2902 1.4839 1.2981 1.5968 1.5614 1.6650 1.2016 1.4597 1.8695 2.8332 2.5621 1.6632 1.5144 1.4308 1.3558 1.3605 1.4701 1.4513 2.3305 1.5161 1.9786 2.1331 2.1455 1.4100 1.4326 3.6643 2.8726 1.3111 1.3761 1.3298 1.3352 1.3357 1.3649 1.3805 1.4896 3.3111 10.2487 9.9959 16.3229 8.0390 5.5181 5.6157 5.6537 5.4504 5.4726 5.4728 5.6495 6.0198 6.1310 6.1628 6.1740 6.2016 6.2088 6.2407 6.2652 6.2263 6.2964 6.4476 6.4642 7.8794</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">1.2188 0.6039 3.5566 1.2634 0.0083 0.1364 0.5797 0.7031 3.3049 3.2371 0.2466 1.7634 3.2478 1.1173 1.4631 5.7362 2.5235 7.7761 0.1164 3.5216 16.8598 2.8781 11.9776 3.4572 6.6754 3.5184 2.3440 25.2833 5.6944 23.8109 1.3232 17.1812 5.2951 0.1929 11.4216 0.6455 15.4070 99.6899 32.2155 4.4151 1.1668 40.8456 27.7242 7.6778 26.8975 29.9371 2.9864 0.0736 0.6761 1.2945 1.7711 5.4129 7.3257 6.1080 71.4690 20.1951 24.7921 14.4029 5.7941 30.0859 21.2141 178.8808 13.2130 307.4347 192.3861 93.2633 33.4380 12.6817 19.1216 11.2948 19.0093 7.3533 61.0553 22.7103 3.0055 21.5095 27.9211 25.6819 28.6599 72.4092 103.7000 5.5582 30.6713 2.4675 10.7362 7.1641 11.0220 15.2637 47.5206 138.9062 6.5073 93.8765 240.5579 421.8414 13.9373 30.5770 27.2882 16.2164 25.4194 25.8066 36.2580 14.7203 2.8478 11.4787 32.2973 33.7830 34.8013 36.7685 12.5526 19.3374 4.0999 13.4393 8.3556 48.9632</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="13680">0.08 0.00 0.06 -0.08 0.06 -0.12 -0.01 0.01 -0.05 0.00 0.02 -0.02 -0.01 0.04 -0.03 0.08 -0.04 0.07 0.06 0.01 0.04 -0.01 0.01 -0.04 0.05 0.00 0.03 0.16 -0.04 0.15 -0.03 0.04 -0.06 -0.01 0.02 -0.05 -0.05 -0.04 0.01 0.03 0.08 -0.11 -0.01 0.01 -0.05 -0.05 -0.05 0.01 0.03 0.08 -0.11 -0.07 -0.08 0.05 -0.07 -0.02 0.21 -0.07 -0.11 -0.02 0.05 -0.11 0.07 0.07 -0.02 0.06 0.09 0.07 0.05 -0.02 0.00 -0.04 -0.02 0.01 -0.05 0.18 -0.08 0.18 0.17 -0.07 0.17 0.18 0.03 0.16 -0.03 0.06 -0.06 -0.08 -0.09 0.06 0.06 0.13 -0.15 -0.08 -0.10 0.06 0.06 0.13 -0.16 -0.11 -0.18 0.04 -0.10 -0.10 0.28 -0.07 0.02 0.27 -0.05 0.08 0.20 -0.12 -0.18 0.06 -0.07 -0.15 -0.14 -0.02 -0.01 -0.01 0.17 -0.10 0.10 0.01 0.01 0.02 -0.10 -0.03 0.07 -0.01 0.04 -0.06 0.08 -0.04 0.03 0.05 -0.01 -0.01 0.02 0.03 -0.09 -0.02 0.07 -0.06 0.11 -0.06 0.05 0.10 -0.03 -0.04 0.02 0.00 0.00 -0.02 0.07 -0.06 0.01 0.13 -0.11 -0.07 -0.01 0.02 -0.06 0.02 0.01 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                        y3="-0.048429"
                        z3="1.357147"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.238112"
                        y3="-0.567475"
                        z3="2.01339"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.868405"
                        y3="-1.244845"
                        z3="0.406613"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.157731"
                        y3="1.593428"
                        z3="2.240996"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.939515"
                        y3="2.589425"
                        z3="0.766081"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.218816"
                        y3="-2.384373"
                        z3="2.151448"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.421842"
                        y3="-2.379374"
                        z3="0.818666"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.75462"
                        y3="-2.920541"
                        z3="0.504797"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.894456"
                        y3="0.94916"
                        z3="-2.236639"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.515685"
                        y3="1.532285"
                        z3="-1.169276"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.594863"
                        y3="0.062908"
                        z3="2.913099"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.681614"
                        y3="0.4086"
                        z3="-1.633681"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.786299"
                        y3="-1.082191"
                        z3="2.451126"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.104237"
                        y3="-1.173728"
                        z3="-1.866557"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.129414"
                        y3="0.322572"
                        z3="-2.109887"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.904935"
                        y3="1.136472"
                        z3="-1.090524"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.322761"
                        y3="0.357678"
                        z3="-0.328755"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.358086"
                        y3="-2.326973"
                        z3="-1.936601"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.183542"
                        y3="-3.212992"
                        z3="-0.909705"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.456104"
                        y3="-2.210419"
                        z3="-0.149642"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.1720999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H20N2O3/c1-10(2)20-13-6-4-12(5-7-13)9-17-8-11(3)14(18)16-15(17)19/h4-7,10-11,16H,8-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,10,13,14,16,17,7,8,18,6,12,15,9,11,5,4,1,2,3/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:40O1O1ONNCCCC3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s4;s1s5s6;s6;s2s4s5;s8;s12;s12;s3;s13s15;s14s15;s3;s18;s18;s6;s7;s7;s8;s8;s10;s10;s10;s5;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
