<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211112</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.02908"
                        y3="0.21054"
                        z3="1.00467"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.05574"
                        y3="2.81715"
                        z3="1.79281"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.66986"
                        y3="-0.86889"
                        z3="-1.13854"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.15297"
                        y3="0.07552"
                        z3="-0.09833"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.15837"
                        y3="-0.13533"
                        z3="-2.35437"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.74212"
                        y3="-1.75513"
                        z3="-0.56857"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.11129"
                        y3="-0.66192"
                        z3="0.75471"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.97566"
                        y3="0.39458"
                        z3="-3.1644"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.90415"
                        y3="-2.99946"
                        z3="-1.44221"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.98234"
                        y3="0.37985"
                        z3="0.02727"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.04126"
                        y3="1.2477"
                        z3="0.37057"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.92452"
                        y3="-0.25563"
                        z3="-1.22558"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.18787"
                        y3="1.97459"
                        z3="1.66633"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.04827"
                        y3="1.4542"
                        z3="-0.59261"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.23789"
                        y3="1.62082"
                        z3="2.78643"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.9439"
                        y3="-0.03079"
                        z3="-2.14618"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.00956"
                        y3="0.82468"
                        z3="-1.83438"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.58997"
                        y3="2.32489"
                        z3="4.08874"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.65778"
                        y3="0.9447"
                        z3="-0.59466"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.94703"
                        y3="0.51182"
                        z3="0.54227"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.85387"
                        y3="0.69444"
                        z3="-2.10294"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.73498"
                        y3="-0.85347"
                        z3="-2.98143"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.71784"
                        y3="-1.23383"
                        z3="-0.45917"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.4365"
                        y3="-2.06825"
                        z3="0.45397"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.45016"
                        y3="-0.84298"
                        z3="1.79084"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.77022"
                        y3="-1.6086"
                        z3="0.29706"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.31634"
                        y3="0.8807"
                        z3="-4.08449"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.29412"
                        y3="-0.41913"
                        z3="-3.44559"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.38087"
                        y3="1.12456"
                        z3="-2.60055"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.56454"
                        y3="-3.73148"
                        z3="-0.96602"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.93439"
                        y3="-3.48423"
                        z3="-1.62011"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.32303"
                        y3="-2.75951"
                        z3="-2.42651"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.0897"
                        y3="-0.91183"
                        z3="-1.47856"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.87302"
                        y3="2.13225"
                        z3="-0.33941"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.20072"
                        y3="1.87541"
                        z3="2.47091"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.22373"
                        y3="0.51795"
                        z3="2.92765"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.91111"
                        y3="-0.52364"
                        z3="-3.11886"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.80128"
                        y3="0.99699"
                        z3="-2.55913"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.57867"
                        y3="2.01767"
                        z3="4.45398"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.8562"
                        y3="2.11187"
                        z3="4.87178"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.63823"
                        y3="3.41419"
                        z3="3.95009"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
               </bondArray>
               <formula concise="C15H23NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">226.16599999999988</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/C15H23NO2/c1-4-14(17)13-9-7-8-10-15(13)18-12-11-16(5-2)6-3/h7-10H,4-6,11-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,8,9,15,5,6,17,16,14,12,4,7,11,13,10,3,2,1/E:(2,3)(5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.1/rA:41OO1NCCCCCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;s1;s10;s10;s2s11;s11;s13;s12;s14s16;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s14;s15;s15;s16;s17;s18;s18;s18;/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-12426.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=000211112.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000211112</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 15 16 16 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">7 10 13 4 5 6 7 19 20 8 21 22 9 23 24 25 26 27 28 29 30 31 32 11 12 13 14 16 33 15 17 34 18 35 36 17 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.4574 1.3757 1.2162 1.497 1.5017 1.5033 1.5351 1.1167 1.1096 1.5283 1.1115 1.1142 1.529 1.1116 1.1122 1.1051 1.1054 1.095 1.098 1.0975 1.0949 1.0987 1.0963 1.4115 1.406 1.4929 1.4087 1.3918 1.0916 1.5107 1.3928 1.0973 1.5217 1.1136 1.112 1.4017 1.0909 1.0871 1.0979 1.094 1.0991</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">7 4 4 5 3 3 3 7 7 19 3 3 3 8 8 21 3 3 3 9 9 23 1 1 1 4 4 25 5 5 5 27 27 28 6 6 6 30 30 31 1 1 11 10 10 13 10 10 16 2 2 11 11 11 17 13 13 13 18 18 35 12 12 17 14 14 16 15 15 15 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">10 5 6 6 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 4 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 11 12 12 13 14 14 16 33 33 11 15 15 17 34 34 18 35 36 35 36 36 17 37 37 16 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">119.603 111.5145 110.7769 111.2791 108.5033 109.5908 113.7098 108.6617 110.7122 105.538 110.289 112.6488 108.0089 110.1988 109.0069 106.5381 109.7986 112.7621 108.5744 110.1727 108.9843 106.4232 109.7967 100.2074 110.0133 113.057 112.9984 110.0275 111.0098 111.0461 112.192 107.8745 107.759 106.7424 111.0708 110.9813 112.0475 107.9276 107.8408 106.7648 115.0052 123.2952 121.6996 125.7409 117.3953 116.8632 119.095 120.6417 120.2621 119.8446 122.2666 117.8882 121.5664 118.041 120.3926 112.3765 108.7882 109.5379 110.6211 110.6798 104.5291 120.5499 119.6536 119.7965 119.6912 120.167 120.1418 111.3212 111.5467 111.1451 108.1441 106.2454 108.222</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="93">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">10 10 10 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 1 1 12 12 1 1 11 11 10 10 14 14 10 10 13 13 10 10 33 33 2 2 2 11 11 11 11 11 34 34 13 13 13 35 35 35 36 36 36 12 12 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">7 7 7 10 10 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">4 25 26 11 12 7 19 20 7 19 20 8 21 22 8 21 22 9 23 24 9 23 24 1 25 26 1 25 26 1 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 13 14 13 14 16 33 16 33 2 15 2 15 17 34 17 34 17 37 17 37 18 35 36 18 35 36 16 38 16 38 39 40 41 39 40 41 39 40 41 14 38 14 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">-79.3607 161.4462 45.6018 179.8182 -0.2218 -153.4122 -34.9055 82.9247 82.0613 -159.4319 -41.6017 73.706 -49.8765 -167.262 -162.0497 74.3678 -43.0178 -160.0391 76.6954 -40.9795 75.3007 -47.9647 -165.6396 137.6571 -111.371 14.4325 18.5643 129.5362 -104.6603 -96.9021 14.0698 139.8732 176.6657 56.6608 -62.7008 -58.3418 -178.3467 62.2917 58.2432 -61.7617 178.8768 171.1313 51.062 -68.1872 -64.0945 175.8362 56.587 52.3238 -67.7455 173.0053 -0.4746 179.8103 179.5647 -0.1504 -179.4316 0.9667 0.5258 -179.0759 -171.2961 8.9678 8.4204 -171.3157 -0.2982 179.5922 179.961 -0.1486 -0.4589 179.654 179.1443 -0.7427 -5.8169 117.0274 -129.2751 173.9124 -63.2433 50.4542 0.3643 -179.7252 -179.5236 0.3869 -62.8911 176.2106 55.3346 175.302 54.4037 -66.4723 59.9268 -60.9716 178.1525 0.0248 -179.8858 179.9117 0.0011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">217</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11935 NPrTT= 59787 LenC2= 10692 LenP2D= 33972.</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= 226 RedAO= T EigKep= 5.82D-04 NBF= 226</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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 16 out of a maximum of 217</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="117">0.00055 0.00123 0.00385 0.00418 0.00460 0.00482 0.00536 0.00768 0.00876 0.01360 0.01614 0.01936 0.02007 0.02063 0.02070 0.02098 0.02125 0.02132 0.02152 0.02240 0.03186 0.04005 0.04222 0.04316 0.04400 0.04594 0.05193 0.05322 0.05359 0.05388 0.05424 0.05455 0.05618 0.05621 0.05630 0.05666 0.05674 0.06536 0.09301 0.09424 0.09536 0.09685 0.11841 0.12849 0.12923 0.13008 0.13192 0.14661 0.15479 0.15766 0.15862 0.15974 0.16000 0.16001 0.16001 0.16008 0.16027 0.16051 0.16084 0.16093 0.16140 0.18345 0.19304 0.21282 0.21868 0.21966 0.22188 0.22492 0.22885 0.24375 0.24706 0.25095 0.25339 0.26314 0.29027 0.29514 0.29686 0.30282 0.31174 0.31385 0.32052 0.32261 0.32284 0.32332 0.32410 0.32447 0.32529 0.32594 0.32928 0.33082 0.33142 0.33194 0.33570 0.33780 0.33859 0.33906 0.33932 0.34021 0.34100 0.34240 0.34282 0.34331 0.34499 0.34693 0.34820 0.35182 0.35944 0.38540 0.41035 0.43347 0.43914 0.45424 0.46102 0.47044 0.57380 0.71770 0.84414</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.52494405D-07.</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">0.00115553 0.00000064</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000037 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="207">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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="207">2.79753 2.65580 2.40062 2.81166 2.82335 2.82532 2.93355 2.08466 2.11261 2.90990 2.11663 2.08670 2.90989 2.11636 2.09035 2.08198 2.09195 2.08948 2.08583 2.08705 2.08936 2.08622 2.08709 2.70863 2.68483 2.85928 2.69113 2.66303 2.07245 2.88651 2.65547 2.06970 2.90519 2.09327 2.09361 2.67392 2.07154 2.06870 2.08560 2.08877 2.08569 2.07210 1.95177 1.94220 1.95030 1.95950 1.89472 1.94590 1.88382 1.91645 1.85952 1.98399 1.93252 1.87565 1.91615 1.89177 1.85861 1.97625 1.93598 1.88260 1.91983 1.88928 1.85488 1.97381 1.79116 1.91078 1.95247 1.92300 1.90806 1.91834 1.92865 1.96526 1.89270 1.87439 1.88221 1.92316 1.92324 1.96020 1.89585 1.87476 1.88472 2.05378 2.12416 2.10524 2.21104 2.05018 2.02197 2.09388 2.10272 2.08618 2.07523 2.09131 2.11664 2.13473 2.02951 2.11894 1.97463 1.89102 1.88822 1.94511 1.94518 1.81143 2.10345 2.07984 2.09988 2.07880 2.10065 2.10373 1.93945 1.92517 1.93929 1.89645 1.86543 1.89629 -1.33828 2.83839 0.81319 -3.04828 0.09065 -2.85207 -0.77088 1.27228 1.23633 -2.96566 -0.92251 1.28162 -0.88491 -2.90822 -2.81123 1.30542 -0.71789 -2.78538 1.32955 -0.69517 1.30220 -0.86606 -2.89077 2.22207 -2.04896 0.07736 0.13451 2.14666 -2.01020 -1.88593 0.12623 2.25255 3.10862 1.02032 -1.08569 -0.99921 -3.08752 1.08967 1.02442 -1.06388 3.11330 3.08066 0.98880 -1.11321 -1.02550 -3.11736 1.06382 0.99428 -1.09758 3.08360 -0.01029 3.12836 3.13394 -0.01060 -3.12601 0.04618 0.01285 -3.09815 3.13998 -0.00223 0.00129 -3.14092 0.00065 -3.13822 3.13962 0.00075 -0.00493 -3.14133 3.10636 -0.03005 0.00712 2.17306 -2.15684 -3.13385 -0.96791 0.98538 0.00705 -3.13955 -3.13741 -0.00083 -1.03421 -3.13859 1.04051 3.11291 1.00853 -1.09555 1.09823 -1.00615 -3.11023 -0.00488 -3.14146 3.13146 -0.00511</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="207">-0.00003 0.00010 -0.00014 -0.00003 -0.00004 -0.00006 -0.00005 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00005 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00007 -0.00002 -0.00003 0.00005 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00005 0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00005 0.00002 0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="207">-0.00011 0.00024 -0.00019 -0.00008 -0.00017 -0.00025 -0.00017 0.00001 0.00003 0.00006 0.00000 -0.00002 0.00003 0.00007 0.00002 0.00004 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00003 -0.00003 -0.00022 -0.00003 0.00007 -0.00007 0.00000 -0.00001 0.00001 -0.00010 0.00007 -0.00001 -0.00008 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00027 -0.00014 -0.00005 0.00021 -0.00010 -0.00013 0.00005 -0.00002 0.00022 -0.00003 0.00005 0.00006 0.00012 -0.00005 -0.00012 -0.00006 0.00018 0.00025 -0.00005 -0.00013 -0.00020 -0.00008 -0.00025 0.00021 -0.00012 0.00020 0.00012 -0.00017 0.00006 -0.00013 0.00009 -0.00002 -0.00005 0.00004 -0.00006 0.00014 0.00011 -0.00009 -0.00003 -0.00007 -0.00010 -0.00002 0.00011 -0.00006 0.00003 0.00003 -0.00018 0.00031 -0.00012 -0.00005 0.00002 0.00003 -0.00009 -0.00001 0.00010 0.00000 -0.00003 0.00021 -0.00009 0.00014 -0.00025 0.00010 0.00000 -0.00010 0.00004 0.00009 -0.00013 0.00006 0.00007 0.00000 -0.00002 -0.00012 0.00001 -0.00014 -0.00039 -0.00025 0.00070 0.00061 -0.00078 -0.00095 -0.00104 -0.00091 -0.00108 -0.00116 0.00075 0.00074 0.00071 0.00074 0.00072 0.00070 0.00099 0.00082 0.00081 0.00105 0.00089 0.00088 0.00048 0.00072 0.00072 0.00072 0.00096 0.00095 0.00064 0.00088 0.00088 -0.00149 -0.00142 -0.00145 -0.00142 -0.00135 -0.00137 -0.00159 -0.00152 -0.00155 0.00022 0.00029 0.00021 0.00059 0.00066 0.00058 0.00031 0.00038 0.00030 -0.00024 -0.00016 -0.00016 -0.00008 0.00017 0.00009 0.00009 0.00000 0.00023 0.00036 0.00015 0.00029 0.00001 -0.00003 0.00008 0.00004 -0.00003 -0.00002 0.00007 0.00008 -0.00043 -0.00057 -0.00077 -0.00056 -0.00070 -0.00090 0.00005 0.00013 0.00009 0.00017 0.00038 0.00031 0.00026 0.00048 0.00042 0.00036 0.00076 0.00069 0.00064 -0.00004 -0.00012 -0.00005 -0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="207">2.79742 2.65604 2.40043 2.81158 2.82319 2.82507 2.93338 2.08467 2.11264 2.90996 2.11663 2.08669 2.90992 2.11643 2.09036 2.08202 2.09195 2.08946 2.08583 2.08707 2.08936 2.08622 2.08707 2.70860 2.68480 2.85906 2.69109 2.66310 2.07238 2.88651 2.65546 2.06971 2.90509 2.09334 2.09361 2.67384 2.07154 2.06869 2.08560 2.08874 2.08570 2.07183 1.95163 1.94215 1.95051 1.95939 1.89459 1.94595 1.88380 1.91667 1.85949 1.98404 1.93259 1.87577 1.91611 1.89165 1.85854 1.97643 1.93623 1.88255 1.91970 1.88908 1.85479 1.97356 1.79137 1.91066 1.95267 1.92313 1.90788 1.91841 1.92852 1.96536 1.89268 1.87434 1.88226 1.92310 1.92338 1.96031 1.89576 1.87473 1.88466 2.05368 2.12415 2.10536 2.21098 2.05021 2.02200 2.09370 2.10302 2.08606 2.07518 2.09133 2.11667 2.13464 2.02950 2.11904 1.97463 1.89099 1.88843 1.94502 1.94532 1.81118 2.10355 2.07985 2.09978 2.07884 2.10074 2.10360 1.93950 1.92524 1.93928 1.89643 1.86531 1.89630 -1.33843 2.83800 0.81295 -3.04758 0.09127 -2.85285 -0.77183 1.27124 1.23542 -2.96674 -0.92367 1.28237 -0.88417 -2.90751 -2.81049 1.30615 -0.71719 -2.78439 1.33037 -0.69436 1.30325 -0.86517 -2.88990 2.22255 -2.04824 0.07808 0.13522 2.14762 -2.00925 -1.88528 0.12711 2.25343 3.10712 1.01889 -1.08714 -1.00063 -3.08886 1.08829 1.02283 -1.06540 3.11175 3.08088 0.98909 -1.11300 -1.02491 -3.11670 1.06440 0.99458 -1.09720 3.08390 -0.01052 3.12820 3.13378 -0.01068 -3.12583 0.04627 0.01293 -3.09815 3.14021 -0.00187 0.00145 -3.14063 0.00066 -3.13825 3.13969 0.00079 -0.00496 -3.14135 3.10642 -0.02997 0.00669 2.17249 -2.15760 -3.13441 -0.96861 0.98448 0.00710 -3.13942 -3.13732 -0.00066 -1.03384 -3.13828 1.04077 3.11339 1.00895 -1.09519 1.09899 -1.00545 -3.10959 -0.00493 -3.14158 3.13141 -0.00525</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000144 0.000019 0.004074 0.001156</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">-2.426010e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 15 16 16 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">7 10 13 4 5 6 7 19 20 8 21 22 9 23 24 25 26 27 28 29 30 31 32 11 12 13 14 16 33 15 17 34 18 35 36 17 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.4804 1.4054 1.2704 1.4879 1.4941 1.4951 1.5524 1.1032 1.1179 1.5399 1.1201 1.1042 1.5398 1.1199 1.1062 1.1017 1.107 1.1057 1.1038 1.1044 1.1056 1.104 1.1044 1.4333 1.4208 1.5131 1.4241 1.4092 1.0967 1.5275 1.4052 1.0952 1.5374 1.1077 1.1079 1.415 1.0962 1.0947 1.1037 1.1053 1.1037</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">7 4 4 5 3 3 3 7 7 19 3 3 3 8 8 21 3 3 3 9 9 23 1 1 1 4 4 25 5 5 5 27 27 28 6 6 6 30 30 31 1 1 11 10 10 13 10 10 16 2 2 11 11 11 17 13 13 13 18 18 35 12 12 17 14 14 16 15 15 15 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">10 5 6 6 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 4 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 11 12 12 13 14 14 16 33 33 11 15 15 17 34 34 18 35 36 35 36 36 17 37 37 16 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">118.7228 111.8284 111.28 111.7439 112.271 108.5596 111.4916 107.9351 109.8043 106.5426 113.6744 110.7255 107.4671 109.7876 108.3903 106.4904 113.2308 110.9233 107.865 109.998 108.248 106.2767 113.0911 102.6259 109.4794 111.8685 110.1799 109.3237 109.913 110.5037 112.6014 108.4435 107.3948 107.8429 110.1891 110.1938 112.311 108.6243 107.4161 107.9867 117.6727 121.7055 120.6216 126.683 117.4667 115.8501 119.9707 120.4768 119.5295 118.9021 119.8235 121.2744 122.3113 116.2823 121.4063 113.1377 108.3475 108.1873 111.4466 111.4503 103.7871 120.5189 119.1663 120.3141 119.1064 120.3584 120.5346 111.1222 110.3038 111.1129 108.6584 106.8813 108.6496</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">10 10 10 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 1 1 12 12 1 1 11 11 10 10 14 14 10 10 13 13 10 10 33 33 2 2 2 11 11 11 11 11 34 34 13 13 13 35 35 35 36 36 36 12 12 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">7 7 7 10 10 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">4 25 26 11 12 7 19 20 7 19 20 8 21 22 8 21 22 9 23 24 9 23 24 1 25 26 1 25 26 1 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 13 14 13 14 16 33 16 33 2 15 2 15 17 34 17 34 17 37 17 37 18 35 36 18 35 36 16 38 16 38 39 40 41 39 40 41 39 40 41 14 38 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">-76.678 162.6278 46.5924 -174.6533 5.1941 -163.4114 -44.168 72.8963 70.8365 -169.92 -52.8557 73.4313 -50.7015 -166.6286 -161.0719 74.7953 -41.1318 -159.5906 76.1775 -39.8303 74.6106 -49.6213 -165.6292 127.3151 -117.397 4.4325 7.7066 122.9946 -115.1759 -108.0557 7.2323 129.0618 178.1107 58.4598 -62.2053 -57.2507 -176.9016 62.4333 58.6948 -60.9561 178.3788 176.5087 56.6541 -63.782 -58.7568 -178.6114 60.9525 56.9678 -62.8868 176.6771 -0.5894 179.242 179.5614 -0.6072 -179.107 2.6462 0.736 -177.5108 179.9077 -0.1277 0.074 -179.9614 0.037 -179.8067 179.8867 0.043 -0.2825 -179.9851 177.981 -1.7215 0.4078 124.5069 -123.5777 -179.5565 -55.4574 56.4579 0.4039 -179.8832 -179.7602 -0.0473 -59.256 -179.8281 59.6171 178.3565 57.7844 -62.7704 62.9241 -57.648 -178.2028 -0.2799 -179.9922 179.4193</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.029082"
                                 y3="0.210537"
                                 z3="1.004673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.055745"
                                 y3="2.81715"
                                 z3="1.792812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.669856"
                                 y3="-0.86889"
                                 z3="-1.138535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.152965"
                                 y3="0.075519"
                                 z3="-0.09833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.158367"
                                 y3="-0.135328"
                                 z3="-2.354372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.742117"
                                 y3="-1.755127"
                                 z3="-0.568573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.111293"
                                 y3="-0.661917"
                                 z3="0.754711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.975661"
                                 y3="0.394577"
                                 z3="-3.164397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.904151"
                                 y3="-2.999458"
                                 z3="-1.442211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.982335"
                                 y3="0.379853"
                                 z3="0.027271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.041259"
                                 y3="1.247703"
                                 z3="0.370565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.924522"
                                 y3="-0.255626"
                                 z3="-1.225579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.187873"
                                 y3="1.974586"
                                 z3="1.66633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.048269"
                                 y3="1.454203"
                                 z3="-0.592613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.237888"
                                 y3="1.62082"
                                 z3="2.786427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.943901"
                                 y3="-0.030788"
                                 z3="-2.14618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.009559"
                                 y3="0.824682"
                                 z3="-1.834383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.589966"
                                 y3="2.324893"
                                 z3="4.088744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.657779"
                                 y3="0.944698"
                                 z3="-0.594658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.94703"
                                 y3="0.51182"
                                 z3="0.542265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.853865"
                                 y3="0.694441"
                                 z3="-2.102942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.734976"
                                 y3="-0.853468"
                                 z3="-2.981426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.717835"
                                 y3="-1.233828"
                                 z3="-0.459173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.436495"
                                 y3="-2.068253"
                                 z3="0.453971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.45016"
                                 y3="-0.842977"
                                 z3="1.790835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.770219"
                                 y3="-1.608596"
                                 z3="0.297063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.316337"
                                 y3="0.880703"
                                 z3="-4.084486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.294118"
                                 y3="-0.419125"
                                 z3="-3.445586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.380868"
                                 y3="1.124563"
                                 z3="-2.600555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.56454"
                                 y3="-3.731479"
                                 z3="-0.966015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.934388"
                                 y3="-3.484232"
                                 z3="-1.620112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.323029"
                                 y3="-2.759514"
                                 z3="-2.426505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.089696"
                                 y3="-0.911826"
                                 z3="-1.478556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.87302"
                                 y3="2.132245"
                                 z3="-0.339408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.200722"
                                 y3="1.875407"
                                 z3="2.470913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.223727"
                                 y3="0.517946"
                                 z3="2.927652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.911112"
                                 y3="-0.523636"
                                 z3="-3.118862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.801278"
                                 y3="0.996987"
                                 z3="-2.559126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.578666"
                                 y3="2.017671"
                                 z3="4.453983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.856201"
                                 y3="2.111873"
                                 z3="4.871776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.638228"
                                 y3="3.414191"
                                 z3="3.950091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                        </bondArray>
                        <formula concise="C15H23NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">226.16599999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H23NO2/c1-4-14(17)13-9-7-8-10-15(13)18-12-11-16(5-2)6-3/h7-10H,4-6,11-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,8,9,15,5,6,17,16,14,12,4,7,11,13,10,3,2,1/E:(2,3)(5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.1/rA:41OO1NCCCCCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;s1;s10;s10;s2s11;s11;s13;s12;s14s16;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s14;s15;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6514413 0.2235479 0.1821872</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">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="226">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="226">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  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  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="226">1.13228 0.85936 0.94098 0.89919 1.05848 1.20845 1.18974 0.24018 0.38655 0.36884 1.13244 0.85923 0.97189 0.84293 1.06318 1.03438 1.30999 0.27896 0.27888 0.42923 1.15956 0.83072 0.84044 0.78681 1.06701 0.98947 0.90958 0.27737 0.18103 0.08611 1.17433 0.81417 0.73378 0.63337 0.90707 0.86918 0.85872 0.16226 0.13108 0.09995 1.17435 0.81422 0.73357 0.61800 0.89289 0.90275 0.82693 0.12910 0.14362 0.08111 1.17436 0.81423 0.73434 0.61882 0.86178 0.86060 0.89831 0.12765 0.07634 0.15307 1.17443 0.81404 0.75203 0.62509 0.76403 0.85460 0.96619 0.07995 0.12577 0.18816 1.17422 0.81431 0.72706 0.68111 0.89185 0.92327 0.90778 0.14223 0.21931 0.19635 1.17422 0.81433 0.72785 0.66880 0.93218 0.88420 0.90524 0.23283 0.16068 0.18967 1.17441 0.81373 0.77512 0.32110 0.82469 0.86621 0.86163 -0.00136 0.07396 0.04663 1.17428 0.81378 0.74845 0.47551 0.88631 0.84995 0.90374 -0.04145 0.09379 0.00698 1.17427 0.81402 0.74867 0.50691 0.91997 0.85267 0.88968 0.14152 0.23652 0.05848 1.17455 0.81368 0.79273 0.31617 0.80603 0.77704 0.91536 0.11485 0.10943 0.05126 1.17439 0.81396 0.75597 0.54907 0.89362 0.82245 0.89682 0.17731 0.19569 0.05360 1.17424 0.81409 0.72721 0.62131 0.90709 0.91510 0.86933 0.17066 0.17085 0.05790 1.17440 0.81406 0.75696 0.53085 0.87568 0.82063 0.91716 0.03116 0.15880 0.16404 1.17434 0.81414 0.75085 0.52349 0.89140 0.83275 0.91223 0.13466 0.13361 0.09198 1.17420 0.81432 0.72310 0.69228 0.92302 0.92012 0.88184 0.21088 0.21113 0.16626 0.50922 0.24689 0.51518 0.26193 0.51512 0.29112 0.51426 0.28292 0.51444 0.29004 0.51690 0.27246 0.51692 0.25800 0.51198 0.25334 0.51354 0.27274 0.51237 0.26671 0.51555 0.26102 0.51361 0.27039 0.51039 0.25879 0.51599 0.27046 0.51273 0.20862 0.50939 0.21215 0.50289 0.25914 0.50495 0.26084 0.51838 0.24963 0.51927 0.24574 0.51263 0.26479 0.51573 0.27429 0.51087 0.25843</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.8965 -3.1164 -1.9649</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.1277</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.6959 -118.8200 -106.8196</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.2596 -7.1937 -5.8319</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.0826 -7.0415 4.9589 -7.2596 -7.1937 -5.8319</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-28.7903 -139.9796 24.1552 -32.9288 -68.2872 -23.1534 -2.6497 -49.3489 -0.7992 -20.9404</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4017.6188 -1733.5833 -2629.8718 -959.9466 -706.0917 -1026.0180 -570.6583 -647.4942 -526.6703 -1041.2807 -1092.8807 -763.9169 -259.4856 -280.5829 -349.5355</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.129365"
                                 y3="0.283187"
                                 z3="1.13034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.474488"
                                 y3="2.412591"
                                 z3="1.88511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.663766"
                                 y3="-0.830258"
                                 z3="-1.243173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.32158"
                                 y3="0.080543"
                                 z3="-0.117517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.294098"
                                 y3="-0.094954"
                                 z3="-2.380804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.514795"
                                 y3="-1.969021"
                                 z3="-0.780275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.316945"
                                 y3="-0.563158"
                                 z3="0.875562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.302403"
                                 y3="0.7636"
                                 z3="-3.187382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.488306"
                                 y3="-3.175194"
                                 z3="-1.737127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.879635"
                                 y3="0.342688"
                                 z3="0.153869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.071005"
                                 y3="1.073642"
                                 z3="0.471393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.737691"
                                 y3="-0.297555"
                                 z3="-1.106478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.362405"
                                 y3="1.81145"
                                 z3="1.75984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.097366"
                                 y3="1.117221"
                                 z3="-0.514862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.348134"
                                 y3="1.844566"
                                 z3="2.90148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.780615"
                                 y3="-0.230051"
                                 z3="-2.051806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.970799"
                                 y3="0.477145"
                                 z3="-1.759413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.831278"
                                 y3="2.654659"
                                 z3="4.115481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.854505"
                                 y3="0.990199"
                                 z3="-0.531423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.236229"
                                 y3="0.414174"
                                 z3="0.431944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.141298"
                                 y3="0.542644"
                                 z3="-2.019854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.734659"
                                 y3="-0.847412"
                                 z3="-3.058337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.570955"
                                 y3="-1.636529"
                                 z3="-0.612281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.133464"
                                 y3="-2.299375"
                                 z3="0.204128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.75102"
                                 y3="-0.678166"
                                 z3="1.881629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.991489"
                                 y3="-1.552989"
                                 z3="0.501682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.825652"
                                 y3="1.251308"
                                 z3="-4.030549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.491151"
                                 y3="0.136342"
                                 z3="-3.595716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.84001"
                                 y3="1.561576"
                                 z3="-2.579789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.081765"
                                 y3="-4.008315"
                                 z3="-1.31742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.450514"
                                 y3="-3.521264"
                                 z3="-1.885434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.912184"
                                 y3="-2.933727"
                                 z3="-2.727988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.190907"
                                 y3="-0.821806"
                                 z3="-1.362606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.000247"
                                 y3="1.678106"
                                 z3="-0.250738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.391234"
                                 y3="2.238656"
                                 z3="2.506434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.108033"
                                 y3="0.799785"
                                 z3="3.181143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.656974"
                                 y3="-0.728636"
                                 z3="-3.020207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.781075"
                                 y3="0.529856"
                                 z3="-2.493622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.76945"
                                 y3="2.239775"
                                 z3="4.522603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.065313"
                                 y3="2.645218"
                                 z3="4.912328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.03832"
                                 y3="3.702479"
                                 z3="3.837336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                        </bondArray>
                        <formula concise="C15H23NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">226.16599999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H23NO2/c1-4-14(17)13-9-7-8-10-15(13)18-12-11-16(5-2)6-3/h7-10H,4-6,11-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,8,9,15,5,6,17,16,14,12,4,7,11,13,10,3,2,1/E:(2,3)(5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.1/rA:41OO1NCCCCCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;s1;s10;s10;s2s11;s11;s13;s12;s14s16;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s14;s15;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 4.253445 0.000000 3.646439 7.614486 0.000000 2.530616 6.560745 1.487868 0.000000 4.742010 8.384484 1.494053 2.469628 0.000000 4.492664 8.669076 1.495094 2.462462 2.474374 0.000000 1.480391 5.729930 2.524739 1.552368 3.838264 3.090112 0.000000 4.857532 7.862685 2.539865 3.144998 1.539852 3.838135 4.386220 0.000000 5.609390 9.634545 2.534281 3.818928 3.152763 1.539845 4.285287 4.361618 0.000000 1.405389 3.743656 3.985376 3.223375 4.902667 5.052488 2.483215 4.633194 5.918637 0.000000 2.429127 2.400239 5.383552 4.541791 6.187486 6.482718 3.784266 5.710469 7.337310 1.433345 0.000000 2.468280 4.876941 3.445631 3.237305 4.233235 4.580813 2.867152 3.833847 5.151464 1.420751 2.479432 0.000000 2.990113 1.270352 6.423325 5.334812 7.264664 7.435430 4.467474 6.879930 8.445485 2.633441 1.513067 3.911953 0.000000 3.716732 2.753193 6.124847 5.531506 6.767712 7.301781 4.923727 6.035306 7.955491 2.442424 1.424084 2.814190 2.489255 0.000000 2.785290 2.424262 6.358315 5.068818 7.294832 7.193527 4.123605 7.181166 8.372921 3.166148 2.649941 4.585308 1.527476 3.906435 0.000000 3.746664 5.035084 4.557045 4.545981 5.087161 5.716833 4.274964 4.352920 6.044371 2.450468 2.854903 1.409216 4.362894 2.431290 5.387588 0.000000 4.242559 4.157187 5.807248 5.555393 6.321579 7.000384 5.139073 5.470632 7.420251 2.837551 2.478292 2.452194 3.812565 1.405213 5.121211 1.414976 0.000000 4.287082 2.780880 7.814426 6.464564 8.719609 8.598101 5.546416 8.602049 9.825385 4.684572 3.979506 6.097571 2.557761 5.040513 1.537362 6.808785 6.368238 0.000000 2.497485 6.021711 2.115551 1.103155 2.582672 3.402274 2.163676 2.702976 4.633954 2.892130 4.052435 2.951014 4.868950 4.953528 4.771966 4.124885 5.005472 6.160288 0.000000 3.187086 7.151160 2.163872 1.117944 2.859040 2.688250 2.199006 3.754151 4.201425 4.125866 5.348195 4.320341 5.921181 6.442449 5.400093 5.634959 6.582796 6.653409 1.780180 0.000000 5.107510 8.760460 2.161295 2.672789 1.120074 2.870109 4.193233 2.189402 3.785321 5.474927 6.714238 5.034355 7.628507 7.415754 7.486547 5.972197 7.117166 8.818992 2.764988 2.616671 0.000000 5.641047 9.329367 2.107588 3.392096 1.104236 2.548708 4.626198 2.159484 2.687909 5.746852 7.060820 4.910602 8.213316 7.550206 8.282568 5.640256 6.957358 9.731795 3.646517 3.744608 1.782150 0.000000 5.142933 9.346737 2.164594 2.872771 2.671047 1.119931 3.735557 4.187851 2.192008 5.849206 7.254999 5.497164 8.098580 8.148360 7.713634 6.662796 7.915907 9.041827 3.779595 2.660316 2.629574 2.702829 0.000000 4.068428 8.288146 2.115090 2.535078 3.401052 1.106163 2.600965 4.644871 2.159038 4.804996 6.207671 4.550914 7.037307 7.142361 6.673280 5.789604 6.987603 8.030555 3.605284 2.725034 3.746853 3.621231 1.781087 0.000000 2.029384 6.071139 3.258930 2.213088 4.570510 3.444262 1.101734 5.298829 4.727441 3.308722 4.434577 3.907344 4.809707 5.698546 4.124200 5.305201 6.073509 5.378725 2.935467 2.345344 4.735544 5.326042 3.884595 2.711730 0.000000 2.123679 6.130632 2.522572 2.195672 3.966938 2.860694 1.107011 4.549096 3.725307 2.686200 4.034722 2.674389 4.914368 4.988198 4.772446 3.994374 4.993368 6.223493 2.877483 2.985540 4.546551 4.549347 3.749729 2.287726 1.801793 0.000000 5.902711 8.719826 3.482612 4.115410 2.180257 4.627063 5.444117 1.105703 5.029196 5.662516 6.654043 4.862775 7.794761 6.889135 8.113289 5.227576 6.273455 9.487582 3.640767 4.558860 2.505199 2.485179 4.803149 5.534852 6.311224 5.636431 0.000000 4.920532 7.738109 2.800678 3.576394 2.186350 4.056402 4.529015 1.103775 4.290601 4.441012 5.487154 3.369319 6.807192 5.613223 7.293361 3.636256 4.837061 8.766015 3.201717 4.398242 3.109936 2.507963 4.639951 4.802992 5.543668 4.460064 1.792518 0.000000 4.280846 6.993100 2.861116 2.913443 2.213156 4.302124 4.089931 1.104419 5.085661 4.044137 4.984358 3.503078 6.046082 5.370201 6.347334 4.074018 4.999290 7.713614 2.126613 3.512334 2.578309 3.101923 4.642954 4.932561 4.992856 4.462730 1.781140 1.784686 0.000000 6.326926 10.420231 3.480845 4.610507 4.131053 2.183736 4.931786 5.425317 1.105639 6.761021 8.178186 6.086165 9.212303 8.857491 9.029902 7.012996 8.369790 10.434354 5.528438 4.830488 4.605235 3.625270 2.522281 2.476865 5.172638 4.345983 6.050002 5.392597 6.135367 0.000000 5.381122 9.194199 2.774795 4.014370 3.563232 2.182552 4.202198 4.480744 1.103980 5.493521 6.863813 4.600405 8.055436 7.360230 8.132429 5.363042 6.737492 9.617004 4.747828 4.634140 4.403654 3.189704 3.109568 2.515095 4.771086 3.420699 5.245921 4.150123 5.166247 1.794669 0.000000 6.288478 10.218939 2.861434 4.293065 2.925952 2.209562 5.033929 4.058653 1.104439 6.480858 7.879949 5.585699 9.056918 8.392967 9.066087 6.338379 7.742587 10.538050 4.945315 4.653012 3.555152 2.119754 2.567668 3.099373 5.568371 4.568114 4.515720 4.004956 4.952132 1.781348 1.786498 0.000000 2.727559 5.868910 2.475756 2.627593 3.345868 3.564189 2.518781 3.209631 4.068359 2.191301 3.474554 1.096693 4.816961 3.910401 5.259336 2.170730 3.441093 6.795917 2.596495 3.744601 4.230755 3.928656 4.517918 3.646438 3.602728 2.156648 4.284577 2.755986 3.143498 5.029380 3.558967 4.491367 0.000000 4.572403 2.318995 7.189290 6.521921 7.803101 8.370054 5.879144 7.013102 9.046673 3.418372 2.146817 3.908938 2.596677 1.095238 4.122849 3.436811 2.185902 4.972117 5.901705 7.377680 8.408555 8.607533 9.196903 8.180287 6.570850 5.993625 7.814219 6.612213 6.288614 9.939422 8.444999 9.487483 5.005156 0.000000 2.447144 3.150041 5.728072 4.347634 6.550763 6.615440 3.664393 6.469235 7.897367 3.060685 2.884490 4.427813 2.150679 4.208206 1.107712 5.366790 5.287204 2.199050 3.978763 4.559685 6.626280 7.583764 7.026148 6.190140 3.672531 4.506387 7.352234 6.723044 5.595225 8.582204 7.780791 8.524794 4.967372 4.576154 0.000000 2.450269 3.143399 6.038053 4.812558 7.149445 6.688023 3.613009 7.224299 7.817683 3.070096 2.888781 4.441284 2.148724 4.209354 1.107893 5.375563 5.289904 2.199235 4.753529 5.155522 7.394050 8.068211 7.250972 6.038022 3.470916 4.138001 8.227165 7.288465 6.516104 8.383848 7.550160 8.605784 4.996244 4.573199 1.743383 0.000000 4.630533 6.101869 4.673004 4.990919 5.032246 5.770879 4.903936 4.234546 5.840021 3.439004 3.951063 2.166395 5.458802 3.429092 6.463987 1.096210 2.183953 7.899058 4.634536 6.096457 6.019703 5.393076 6.738655 5.984301 5.970340 4.483036 5.003489 3.315130 4.203325 6.825606 5.094893 5.996944 2.484147 4.353538 6.399271 6.410471 0.000000 5.337180 4.776189 6.704439 6.564309 7.103604 7.899979 6.207728 6.127369 8.194119 3.932251 3.465740 3.445426 4.663373 2.174384 6.062573 2.185063 1.094709 7.210877 5.985141 7.603609 7.936537 7.661725 8.831142 7.943127 7.155852 6.007283 6.821399 5.400540 5.715634 9.154382 7.457491 8.440235 4.345438 2.529238 6.277864 6.278612 2.524460 0.000000 4.872249 2.735565 8.496418 7.218835 9.480222 9.237219 6.152720 9.345944 10.376204 5.124079 4.273172 6.500203 2.825245 5.171432 2.191888 7.092297 6.527720 1.103650 6.963159 7.492296 9.666563 10.454894 9.760856 8.607991 5.993645 6.685621 10.268332 9.406607 8.494177 10.958269 10.074747 11.134650 7.264481 4.961362 3.117828 2.575538 8.181873 7.292093 0.000000 4.616262 3.875859 7.992194 6.583915 8.927641 8.641430 5.680168 8.971471 9.941222 5.289523 4.816967 6.707703 3.509386 5.993196 2.182783 7.568222 7.269356 1.105331 6.395220 6.599596 8.921029 9.938294 8.978985 8.015352 5.306765 6.427222 9.851783 9.231293 8.108452 10.467649 9.828332 10.689927 7.278265 6.017174 2.531403 2.530702 8.640490 8.166897 1.794534 0.000000 4.870138 2.745465 8.274473 6.911441 9.028868 9.182882 6.182683 8.765019 10.436504 5.118465 4.270999 6.491010 2.827899 5.171728 2.191809 7.086127 6.526553 1.103702 6.449543 7.087349 9.081791 10.078646 9.590965 8.716066 6.113423 6.922881 9.569226 8.967986 7.797718 11.112304 10.250961 11.070285 7.244171 4.965843 2.574291 3.117958 8.173500 7.292721 1.773034 1.794478 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6560410 0.2102042 0.1786541</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= 220 220 220 220 220 MxSgAt= 41 MxSgA2= 41.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 11935 NPrTT= 59787 LenC2= 10639 LenP2D= 33648.</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= 226 RedAO= T EigKep= 6.21D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 220 220 220 220 220 MxSgAt= 41 MxSgA2= 41.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-789.109290850330</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.246874116391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137583266061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.378607844390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131733727999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-787.976274824084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.402333020306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.317776426303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.341501602219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.492705137382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.174928711079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.497611808147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004906670765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.498672410386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001060602239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.498852328630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000179918245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.499076246282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000223917652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.499075486270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000760012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.499077053783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001567512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.499077132525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.499077227012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.499077229532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.499077229730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.499077229754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.499077229744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-789.499077230</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">7.862166002497e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.535130991079e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.611117868604e+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=335022726.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174572 IEndB=      174572 NGot=   402653184 MDV=    73478887</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73478887 LenY=    73427370</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=  25651 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">-1.92642950e+00 -1.22608271e+00 -7.73036461e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004015842 -0.003918403 0.006231497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.053537467 0.052123227 0.010673400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014375898 0.011422253 0.003439911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002126578 -0.003908202 -0.011948616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002124036 -0.009792641 -0.002651610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010553024 -0.003586272 -0.000027900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000571037 0.002632650 0.014380855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001203454 0.001034229 -0.003092245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000573903 -0.004151353 -0.000598171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000261111 0.000608264 0.001848376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008084115 0.002863721 -0.006464405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008297689 -0.006254839 0.001351497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049166222 -0.046560740 -0.008792175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009354471 0.007304527 0.001259346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006980724 -0.000712032 0.013208190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002458305 -0.004104752 -0.010984614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006998619 0.001261924 -0.006744381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004299246 0.005834696 0.003333906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002538067 -0.008228066 0.002637583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003940120 -0.000855412 0.000875332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002333800 0.002220054 0.002826422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003375065 0.003712113 0.003695297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001987900 0.003732771 0.000098797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000751161 0.001688217 -0.003400660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004516399 -0.004628662 -0.002978072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004784459 0.000047314 -0.001894473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002722975 0.003922217 -0.005426361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000648964 -0.004159123 -0.000856482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001691678 0.003832675 0.001116614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005428170 -0.004226973 0.002527815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004088358 -0.000276326 0.001568899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003452788 0.000895753 -0.004187292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001542472 -0.000691790 -0.000726566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001890450 -0.000591658 0.001466593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004985741 -0.001508399 0.000988520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000604871 0.004136411 -0.001819805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000611809 -0.001737971 -0.003083317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003854333 0.000770710 -0.003627438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004157668 -0.001401288 0.001673384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005227398 -0.002207755 0.004511406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000132473 0.003458931 -0.000409056</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053537467</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010264873</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-789.513969504079</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.514085716735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116212656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.514148073107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062356372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.514146753145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001319962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.514148907568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002154423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.514148896169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000011399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.514148975267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.514148983763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.514148984330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.514148984368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.514148984354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-789.514148984</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.854408915711e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.496686337995e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.592365638830e+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=335022726.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174572 IEndB=      174572 NGot=   402653184 MDV=    73478887</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73478887 LenY=    73427370</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=  25651 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="226">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="226">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="226">-18.798773 -18.735394 -14.003530 -9.974621 -9.974198 -9.962958 -9.934086 -9.931873 -9.928020 -9.914584 -9.913709 -9.903983 -9.903843 -9.902603 -9.893522 -9.889962 -9.887658 -9.868959 -0.973893 -0.930646 -0.848832 -0.777286 -0.711380 -0.696614 -0.692829 -0.679001 -0.672698 -0.644423 -0.590197 -0.587334 -0.570163 -0.543363 -0.536953 -0.515585 -0.492978 -0.468265 -0.443534 -0.435460 -0.430890 -0.421602 -0.416228 -0.403177 -0.400164 -0.397471 -0.389296 -0.380499 -0.373609 -0.353545 -0.351221 -0.346513 -0.343604 -0.336968 -0.331058 -0.325539 -0.321451 -0.313625 -0.311482 -0.308888 -0.304273 -0.300260 -0.298978 -0.286849 -0.276435 -0.271604 -0.226146 -0.201406 -0.188196 -0.179158 -0.080356 -0.030134 0.000412 0.028591 0.069119 0.075388 0.080037 0.089285 0.093778 0.101422 0.106780 0.109945 0.112616 0.120672 0.124608 0.131973 0.139576 0.142730 0.144838 0.148830 0.155744 0.161755 0.166377 0.171424 0.174355 0.176388 0.180370 0.183863 0.187869 0.191567 0.193163 0.199515 0.206863 0.208919 0.212542 0.222640 0.229678 0.236328 0.240318 0.243631 0.258168 0.266957 0.274953 0.278576 0.282413 0.287940 0.288798 0.291946 0.299997 0.304657 0.307875 0.312390 0.323848 0.325403 0.333461 0.343197 0.352266 0.354152 0.364477 0.371580 0.373752 0.383824 0.387780 0.391218 0.404925 0.410128 0.413338 0.419998 0.425547 0.429067 0.448494 0.452846 0.456661 0.463128 0.471755 0.482007 0.490774 0.494862 0.503908 0.531192 0.539716 0.552533 0.575846 0.582771 0.612830 0.634390 0.646716 0.650287 0.674465 0.709497 0.722034 0.747318 0.761928 0.769923 0.799922 0.821642 0.828246 0.870902 0.876791 0.893010 0.897224 0.910820 0.922891 0.941528 0.955055 0.963474 0.981497 0.989734 0.993052 1.003043 1.018125 1.028357 1.042780 1.057528 1.068116 1.090236 1.093558 1.106688 1.109169 1.118185 1.123774 1.140581 1.148082 1.162681 1.164968 1.184679 1.203603 1.218824 1.264218 1.279342 1.304443 1.343724 1.369153 1.385368 1.400332 1.452986 1.488081 1.534265 1.687734 1.818581 22.300433 22.477448 22.513217 22.526551 22.553968 22.580750 22.587740 22.616818 22.632929 22.640234 22.645941 22.677831 22.684825 22.709243 22.785029 31.526401 41.557369 41.569437</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="226">29.115908 29.117186 22.049900 15.956168 15.955944 15.958504 15.957531 15.958990 15.958938 15.953412 15.955645 15.953951 15.953671 15.955509 15.957056 15.956933 15.955809 15.957325 2.518993 2.606103 1.716964 1.558227 1.547708 1.391630 1.584855 1.512761 1.629702 1.598891 1.572715 1.472003 1.380219 1.482826 1.516223 1.368783 1.359378 1.580592 1.136943 1.230377 1.230544 1.236621 1.304391 1.269484 1.178673 0.993982 1.073313 1.246807 1.306501 1.332569 1.852634 1.105927 1.108636 1.347677 1.255363 1.169007 1.273329 1.457601 1.421673 1.383991 1.310265 1.348927 1.295707 1.364156 1.454259 1.953695 1.318966 1.700733 2.326988 1.703757 1.738038 1.577738 1.700351 1.947659 1.066607 1.054872 1.203641 1.366820 1.344810 1.184946 1.479390 1.473873 1.460780 1.363080 1.222229 1.204217 1.076329 1.264753 1.222940 1.324860 1.097323 1.277230 1.196752 1.084398 1.336594 1.339639 1.133325 1.320241 1.234735 1.285725 1.242813 1.400663 1.510433 1.283908 1.306045 1.526358 1.428374 1.307672 1.329368 1.538201 1.391696 1.574675 1.425367 1.493284 1.479843 1.537078 1.416373 1.707845 1.505507 1.613029 1.431783 1.583721 1.846044 1.414053 1.868226 1.598653 1.542755 1.937930 2.031152 2.007438 1.533304 2.060482 1.908606 1.963902 1.739161 1.996964 1.907350 1.834348 2.004559 1.952205 2.054328 1.923160 1.928931 2.245949 1.791851 2.002689 2.287404 2.256845 1.901057 2.325427 2.212185 2.045698 1.907555 2.122329 3.127620 2.192649 1.998028 2.117798 2.224850 2.593380 2.577623 2.446781 2.345821 2.430354 2.532977 2.275011 2.571159 2.747916 2.858628 2.933470 2.990318 3.056650 2.981738 2.962948 2.925522 2.924904 2.894174 2.955691 2.925090 2.905253 2.904060 2.853891 2.664960 2.681244 2.572412 2.638629 2.545244 2.667916 2.675783 2.604544 2.703669 2.691138 2.707776 2.897937 2.778538 2.675865 2.651534 3.033728 2.811599 2.792788 2.846305 2.794599 2.822037 2.792698 2.901415 3.087759 3.347543 3.643864 5.127810 5.402131 57.411580 57.402571 57.410838 57.407302 57.411009 57.403638 57.408678 57.382654 57.393008 57.390818 57.384204 57.395840 57.379616 57.397009 57.382447 80.071965 105.843859 105.841885</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.854408915711D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5526.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-20T05:21:28.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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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>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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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>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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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>
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                           <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">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <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">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</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">26  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="226">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="226">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  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  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="226">1.13233 0.85934 0.94298 0.91051 1.02913 1.21570 1.18475 0.23130 0.40064 0.37592 1.13254 0.85916 0.97458 0.86889 1.06265 1.01640 1.28730 0.25942 0.34057 0.44095 1.15947 0.83083 0.83341 0.77216 1.12421 0.93833 0.92540 0.33645 0.11174 0.10066 1.17433 0.81418 0.73270 0.62748 0.91532 0.87779 0.84130 0.18213 0.13603 0.07535 1.17435 0.81423 0.73356 0.61588 0.87994 0.89866 0.84324 0.14135 0.11674 0.08904 1.17436 0.81423 0.73315 0.61918 0.88467 0.83249 0.90194 0.15943 0.05000 0.15286 1.17444 0.81408 0.74773 0.63800 0.76104 0.85783 0.95717 0.08395 0.13172 0.18509 1.17424 0.81434 0.72572 0.68647 0.89944 0.90782 0.90113 0.16711 0.19878 0.19845 1.17425 0.81435 0.72652 0.67876 0.92791 0.88075 0.89840 0.22870 0.16269 0.18305 1.17448 0.81376 0.77230 0.36743 0.81993 0.84914 0.85071 -0.02783 0.11441 0.05395 1.17433 0.81384 0.74579 0.50543 0.88436 0.83574 0.89166 -0.09863 0.13456 -0.00894 1.17431 0.81403 0.74887 0.53326 0.93543 0.82957 0.87751 0.13924 0.24079 0.04846 1.17467 0.81371 0.79134 0.37893 0.83346 0.72230 0.88879 0.07667 0.13395 0.05226 1.17442 0.81398 0.75670 0.55767 0.91361 0.79720 0.88865 0.17410 0.19466 0.04989 1.17426 0.81414 0.72750 0.62846 0.90147 0.91513 0.86570 0.16378 0.16803 0.08346 1.17444 0.81407 0.75700 0.54529 0.88784 0.79650 0.91012 0.01345 0.18881 0.16502 1.17437 0.81416 0.75068 0.53529 0.90016 0.81326 0.90550 0.10660 0.16189 0.09508 1.17424 0.81435 0.72333 0.69505 0.91956 0.90995 0.87773 0.19457 0.20944 0.17392 0.51366 0.23391 0.51219 0.27426 0.51201 0.30214 0.51782 0.27570 0.51175 0.29874 0.52003 0.26203 0.51687 0.24951 0.51171 0.26137 0.50903 0.27852 0.50945 0.26649 0.51226 0.27132 0.50906 0.27750 0.50875 0.26489 0.51235 0.27587 0.50657 0.19926 0.50840 0.20764 0.50601 0.25748 0.50571 0.25644 0.51595 0.25529 0.51551 0.25300 0.50915 0.26283 0.51115 0.28534 0.50923 0.26387</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.282603 -0.242461 -0.132655 -0.376607 -0.306978 -0.322297 -0.351053 -0.673499 -0.675379 0.211720 0.121851 -0.341477 0.133921 -0.320884 -0.441926 -0.252548 -0.256980 -0.692144 0.252438 0.213555 0.185856 0.206482 0.189512 0.217934 0.233618 0.226923 0.212451 0.224063 0.216428 0.213434 0.226362 0.211776 0.294174 0.283959 0.236514 0.237845 0.228759 0.231487 0.228026 0.203510 0.226895</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.25782647e+00 -1.11928148e+00 -8.26675206e-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">-5.7388 -2.8449 -2.1012</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.7411</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.1240 -115.1280 -106.4621</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.3969 -7.7195 -4.1303</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.5526 -3.5566 5.1092 -6.3969 -7.7195 -4.1303</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-53.2903 -114.5059 19.9748 -31.8875 -73.3720 -37.9167 -8.7893 -43.1783 2.6467 -19.7021</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4214.9023 -1718.7022 -2718.4074 -965.0609 -891.9336 -927.0214 -617.8459 -775.7367 -591.9889 -1061.6058 -1139.3928 -777.8440 -286.8835 -303.1051 -337.2478</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">-789.514149</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.732E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.331E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.1543217,-2.6442723,3.798594,-4.7559256,-5.73925,-3.0707405</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H23N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.2578265 -1.1192815 -0.8266752</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.12936484"
                        y3="0.28318701"
                        z3="1.13034017">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000104589 0.000022946 0.000062963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000124461 -0.000070693 -0.000023512</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        id="a2"
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                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
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                  <bond atomRefs2="a4 a20" order="S"/>
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                  <bond atomRefs2="a5 a8" order="S"/>
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                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H23NO2/c1-4-14(17)13-9-7-8-10-15(13)18-12-11-16(5-2)6-3/h7-10H,4-6,11-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,8,9,15,5,6,17,16,14,12,4,7,11,13,10,3,2,1/E:(2,3)(5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.1/rA:41OO1NCCCCCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;s1;s10;s10;s2s11;s11;s13;s12;s14s16;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s14;s15;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211112</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Nov-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">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H23NO2)]</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>
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                      id="zmat"
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                        id="a31"
                        x3="-2.45051"
                        y3="-3.52126"
                        z3="-1.88543"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.91218"
                        y3="-2.93373"
                        z3="-2.72799"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.19091"
                        y3="-0.82181"
                        z3="-1.36261"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.00025"
                        y3="1.67811"
                        z3="-0.25074"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.39123"
                        y3="2.23866"
                        z3="2.50643"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.10803"
                        y3="0.79979"
                        z3="3.18114"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.65697"
                        y3="-0.72864"
                        z3="-3.02021"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.78108"
                        y3="0.52986"
                        z3="-2.49362"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.76945"
                        y3="2.23978"
                        z3="4.5226"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.06531"
                        y3="2.64522"
                        z3="4.91233"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.03832"
                        y3="3.70248"
                        z3="3.83734"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
               </bondArray>
               <formula concise="C15H23NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">226.16599999999988</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/C15H23NO2/c1-4-14(17)13-9-7-8-10-15(13)18-12-11-16(5-2)6-3/h7-10H,4-6,11-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,8,9,15,5,6,17,16,14,12,4,7,11,13,10,3,2,1/E:(2,3)(5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.1/rA:41OO1NCCCCCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;s1;s10;s10;s2s11;s11;s13;s12;s14s16;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s14;s15;s15;s16;s17;s18;s18;s18;/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-13352.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=000211112-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000211112</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000191 0.000057 0.094896 0.027018</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">-1.048211e-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">1329.3656960925</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">524</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.129365"
                                 y3="0.283187"
                                 z3="1.13034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.474488"
                                 y3="2.412591"
                                 z3="1.88511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.663766"
                                 y3="-0.830258"
                                 z3="-1.243173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.32158"
                                 y3="0.080543"
                                 z3="-0.117517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.294098"
                                 y3="-0.094954"
                                 z3="-2.380804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.514795"
                                 y3="-1.969021"
                                 z3="-0.780275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.316945"
                                 y3="-0.563158"
                                 z3="0.875562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.302403"
                                 y3="0.7636"
                                 z3="-3.187382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.488306"
                                 y3="-3.175194"
                                 z3="-1.737127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.879635"
                                 y3="0.342688"
                                 z3="0.153869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.071005"
                                 y3="1.073642"
                                 z3="0.471393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.737691"
                                 y3="-0.297555"
                                 z3="-1.106478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.362405"
                                 y3="1.81145"
                                 z3="1.75984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.097366"
                                 y3="1.117221"
                                 z3="-0.514862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.348134"
                                 y3="1.844566"
                                 z3="2.90148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.780615"
                                 y3="-0.230051"
                                 z3="-2.051806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.970799"
                                 y3="0.477145"
                                 z3="-1.759413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.831278"
                                 y3="2.654659"
                                 z3="4.115481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.854505"
                                 y3="0.990199"
                                 z3="-0.531423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.236229"
                                 y3="0.414174"
                                 z3="0.431944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.141298"
                                 y3="0.542644"
                                 z3="-2.019854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.734659"
                                 y3="-0.847412"
                                 z3="-3.058337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.570955"
                                 y3="-1.636529"
                                 z3="-0.612281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.133464"
                                 y3="-2.299375"
                                 z3="0.204128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.75102"
                                 y3="-0.678166"
                                 z3="1.881629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.991489"
                                 y3="-1.552989"
                                 z3="0.501682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.825652"
                                 y3="1.251308"
                                 z3="-4.030549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.491151"
                                 y3="0.136342"
                                 z3="-3.595716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.84001"
                                 y3="1.561576"
                                 z3="-2.579789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.081765"
                                 y3="-4.008315"
                                 z3="-1.31742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.450514"
                                 y3="-3.521264"
                                 z3="-1.885434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.912184"
                                 y3="-2.933727"
                                 z3="-2.727988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.190907"
                                 y3="-0.821806"
                                 z3="-1.362606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.000247"
                                 y3="1.678106"
                                 z3="-0.250738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.391234"
                                 y3="2.238656"
                                 z3="2.506434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.108033"
                                 y3="0.799785"
                                 z3="3.181143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.656974"
                                 y3="-0.728636"
                                 z3="-3.020207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.781075"
                                 y3="0.529856"
                                 z3="-2.493622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.76945"
                                 y3="2.239775"
                                 z3="4.522603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.065313"
                                 y3="2.645218"
                                 z3="4.912328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.03832"
                                 y3="3.702479"
                                 z3="3.837336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                        </bondArray>
                        <formula concise="C15H23NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">226.16599999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H23NO2/c1-4-14(17)13-9-7-8-10-15(13)18-12-11-16(5-2)6-3/h7-10H,4-6,11-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,8,9,15,5,6,17,16,14,12,4,7,11,13,10,3,2,1/E:(2,3)(5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.1/rA:41OO1NCCCCCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;s1;s10;s10;s2s11;s11;s13;s12;s14s16;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s14;s15;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 4.253445 0.000000 3.646438 7.614485 0.000000 2.530616 6.560744 1.487868 0.000000 4.742010 8.384483 1.494053 2.469627 0.000000 4.492664 8.669076 1.495094 2.462463 2.474374 0.000000 1.480391 5.729930 2.524739 1.552369 3.838264 3.090112 0.000000 4.857532 7.862685 2.539865 3.144997 1.539851 3.838134 4.386220 0.000000 5.609390 9.634544 2.534281 3.818928 3.152763 1.539844 4.285287 4.361617 0.000000 1.405389 3.743655 3.985376 3.223375 4.902667 5.052488 2.483216 4.633194 5.918637 0.000000 2.429127 2.400238 5.383552 4.541791 6.187485 6.482718 3.784266 5.710469 7.337309 1.433345 0.000000 2.468279 4.876940 3.445630 3.237305 4.233235 4.580813 2.867151 3.833847 5.151463 1.420751 2.479432 0.000000 2.990113 1.270351 6.423325 5.334812 7.264663 7.435430 4.467474 6.879929 8.445485 2.633441 1.513067 3.911953 0.000000 3.716732 2.753193 6.124847 5.531506 6.767712 7.301781 4.923728 6.035306 7.955491 2.442424 1.424084 2.814190 2.489255 0.000000 2.785291 2.424261 6.358315 5.068818 7.294832 7.193528 4.123606 7.181166 8.372922 3.166148 2.649941 4.585308 1.527476 3.906435 0.000000 3.746664 5.035084 4.557045 4.545981 5.087161 5.716833 4.274965 4.352920 6.044371 2.450469 2.854904 1.409217 4.362895 2.431290 5.387589 0.000000 4.242559 4.157187 5.807248 5.555393 6.321579 7.000383 5.139073 5.470632 7.420250 2.837551 2.478292 2.452194 3.812565 1.405213 5.121211 1.414976 0.000000 4.287081 2.780880 7.814425 6.464563 8.719608 8.598101 5.546416 8.602048 9.825384 4.684571 3.979505 6.097570 2.557761 5.040513 1.537360 6.808785 6.368238 0.000000 2.497485 6.021710 2.115551 1.103155 2.582672 3.402275 2.163676 2.702976 4.633954 2.892130 4.052435 2.951013 4.868950 4.953528 4.771966 4.124884 5.005471 6.160287 0.000000 3.187086 7.151160 2.163872 1.117944 2.859040 2.688251 2.199006 3.754151 4.201425 4.125866 5.348195 4.320340 5.921182 6.442448 5.400094 5.634959 6.582796 6.653409 1.780180 0.000000 5.107509 8.760459 2.161295 2.672788 1.120073 2.870109 4.193233 2.189401 3.785321 5.474927 6.714237 5.034354 7.628506 7.415753 7.486547 5.972197 7.117165 8.818991 2.764987 2.616671 0.000000 5.641047 9.329367 2.107588 3.392096 1.104236 2.548708 4.626197 2.159484 2.687909 5.746853 7.060820 4.910602 8.213316 7.550206 8.282569 5.640256 6.957357 9.731794 3.646517 3.744609 1.782150 0.000000 5.142933 9.346737 2.164594 2.872771 2.671047 1.119932 3.735557 4.187851 2.192008 5.849207 7.254999 5.497163 8.098580 8.148360 7.713634 6.662796 7.915907 9.041826 3.779595 2.660316 2.629574 2.702829 0.000000 4.068428 8.288145 2.115089 2.535078 3.401051 1.106163 2.600964 4.644870 2.159037 4.804996 6.207670 4.550913 7.037308 7.142361 6.673281 5.789604 6.987602 8.030554 3.605283 2.725034 3.746852 3.621230 1.781086 0.000000 2.029384 6.071139 3.258930 2.213089 4.570510 3.444262 1.101734 5.298829 4.727442 3.308722 4.434577 3.907343 4.809707 5.698546 4.124200 5.305202 6.073508 5.378724 2.935468 2.345344 4.735544 5.326043 3.884595 2.711730 0.000000 2.123679 6.130632 2.522572 2.195672 3.966938 2.860694 1.107011 4.549096 3.725307 2.686200 4.034721 2.674389 4.914368 4.988198 4.772447 3.994374 4.993368 6.223492 2.877483 2.985540 4.546550 4.549347 3.749729 2.287725 1.801793 0.000000 5.902711 8.719826 3.482612 4.115410 2.180257 4.627064 5.444117 1.105703 5.029196 5.662517 6.654044 4.862775 7.794761 6.889135 8.113290 5.227575 6.273454 9.487581 3.640767 4.558861 2.505199 2.485179 4.803149 5.534852 6.311224 5.636431 0.000000 4.920531 7.738109 2.800679 3.576394 2.186350 4.056402 4.529015 1.103775 4.290600 4.441013 5.487154 3.369319 6.807192 5.613223 7.293362 3.636256 4.837060 8.766015 3.201717 4.398242 3.109936 2.507963 4.639951 4.802991 5.543669 4.460064 1.792518 0.000000 4.280846 6.993099 2.861116 2.913443 2.213156 4.302124 4.089932 1.104419 5.085661 4.044137 4.984358 3.503078 6.046082 5.370201 6.347335 4.074018 4.999289 7.713613 2.126614 3.512335 2.578309 3.101923 4.642954 4.932561 4.992856 4.462731 1.781140 1.784685 0.000000 6.326925 10.420230 3.480845 4.610507 4.131053 2.183735 4.931785 5.425317 1.105639 6.761021 8.178185 6.086164 9.212303 8.857491 9.029902 7.012995 8.369789 10.434353 5.528437 4.830488 4.605235 3.625270 2.522280 2.476865 5.172638 4.345982 6.050002 5.392596 6.135367 0.000000 5.381122 9.194198 2.774795 4.014370 3.563232 2.182551 4.202198 4.480744 1.103980 5.493521 6.863813 4.600405 8.055436 7.360230 8.132429 5.363042 6.737491 9.617003 4.747828 4.634141 4.403654 3.189704 3.109568 2.515095 4.771086 3.420699 5.245921 4.150123 5.166247 1.794669 0.000000 6.288478 10.218939 2.861434 4.293065 2.925953 2.209561 5.033928 4.058653 1.104438 6.480858 7.879949 5.585699 9.056918 8.392967 9.066087 6.338379 7.742586 10.538049 4.945315 4.653013 3.555152 2.119754 2.567668 3.099373 5.568371 4.568114 4.515721 4.004956 4.952133 1.781348 1.786498 0.000000 2.727559 5.868910 2.475756 2.627594 3.345868 3.564189 2.518781 3.209632 4.068359 2.191302 3.474553 1.096693 4.816960 3.910401 5.259336 2.170730 3.441092 6.795916 2.596495 3.744602 4.230755 3.928656 4.517918 3.646438 3.602728 2.156648 4.284577 2.755987 3.143499 5.029379 3.558967 4.491367 0.000000 4.572403 2.318995 7.189290 6.521921 7.803101 8.370054 5.879145 7.013102 9.046673 3.418372 2.146817 3.908938 2.596677 1.095239 4.122850 3.436812 2.185903 4.972117 5.901705 7.377680 8.408555 8.607533 9.196903 8.180287 6.570851 5.993625 7.814219 6.612213 6.288613 9.939422 8.444998 9.487483 5.005156 0.000000 2.447145 3.150040 5.728072 4.347635 6.550764 6.615441 3.664394 6.469236 7.897367 3.060685 2.884490 4.427813 2.150680 4.208206 1.107712 5.366791 5.287204 2.199049 3.978764 4.559685 6.626280 7.583765 7.026148 6.190140 3.672531 4.506387 7.352235 6.723045 5.595226 8.582204 7.780791 8.524795 4.967372 4.576154 0.000000 2.450269 3.143398 6.038053 4.812558 7.149445 6.688023 3.613009 7.224299 7.817683 3.070096 2.888781 4.441284 2.148725 4.209354 1.107893 5.375564 5.289904 2.199234 4.753529 5.155522 7.394049 8.068211 7.250972 6.038022 3.470916 4.138001 8.227166 7.288466 6.516105 8.383847 7.550161 8.605784 4.996244 4.573200 1.743383 0.000000 4.630533 6.101868 4.673004 4.990919 5.032246 5.770879 4.903937 4.234546 5.840021 3.439004 3.951063 2.166396 5.458802 3.429092 6.463987 1.096209 2.183952 7.899058 4.634536 6.096458 6.019702 5.393076 6.738655 5.984301 5.970341 4.483036 5.003489 3.315130 4.203324 6.825606 5.094893 5.996944 2.484147 4.353538 6.399272 6.410472 0.000000 5.337180 4.776189 6.704439 6.564309 7.103604 7.899979 6.207728 6.127368 8.194119 3.932251 3.465740 3.445426 4.663373 2.174384 6.062573 2.185063 1.094709 7.210876 5.985140 7.603609 7.936537 7.661725 8.831142 7.943126 7.155852 6.007284 6.821399 5.400540 5.715634 9.154381 7.457491 8.440235 4.345438 2.529238 6.277864 6.278612 2.524460 0.000000 4.872249 2.735565 8.496418 7.218835 9.480222 9.237219 6.152720 9.345943 10.376204 5.124078 4.273171 6.500203 2.825245 5.171432 2.191887 7.092298 6.527720 1.103650 6.963159 7.492295 9.666563 10.454894 9.760856 8.607991 5.993644 6.685621 10.268332 9.406607 8.494177 10.958268 10.074747 11.134650 7.264480 4.961362 3.117828 2.575537 8.181873 7.292093 0.000000 4.616262 3.875860 7.992193 6.583915 8.927641 8.641430 5.680168 8.971471 9.941222 5.289523 4.816967 6.707703 3.509387 5.993197 2.182783 7.568222 7.269357 1.105331 6.395221 6.599596 8.921029 9.938294 8.978985 8.015352 5.306764 6.427221 9.851784 9.231293 8.108452 10.467649 9.828332 10.689927 7.278265 6.017175 2.531403 2.530701 8.640490 8.166898 1.794534 0.000000 4.870138 2.745465 8.274472 6.911441 9.028867 9.182882 6.182683 8.765018 10.436504 5.118464 4.270998 6.491010 2.827899 5.171727 2.191808 7.086127 6.526553 1.103702 6.449543 7.087349 9.081790 10.078646 9.590965 8.716066 6.113423 6.922880 9.569226 8.967985 7.797718 11.112304 10.250960 11.070285 7.244170 4.965843 2.574290 3.117957 8.173500 7.292720 1.773033 1.794478 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H23NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.563446"
                                 y3="-1.04238"
                                 z3="-0.296672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.57346"
                                 y3="0.288308"
                                 z3="0.194101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.004207"
                                 y3="-0.459488"
                                 z3="0.181452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.797648"
                                 y3="-1.225407"
                                 z3="0.595379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.728305"
                                 y3="0.113709"
                                 z3="1.355897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.906491"
                                 y3="-1.28934"
                                 z3="-0.674431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.82302"
                                 y3="-1.472178"
                                 z3="-0.587437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.010098"
                                 y3="1.314247"
                                 z3="1.999348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.877618"
                                 y3="-0.450208"
                                 z3="-1.525248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.867857"
                                 y3="0.329059"
                                 z3="-0.336751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.238756"
                                 y3="0.711862"
                                 z3="-0.167706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.138039"
                                 y3="1.311549"
                                 z3="-0.540269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.413338"
                                 y3="-0.213023"
                                 z3="0.065351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.54461"
                                 y3="2.101508"
                                 z3="-0.225591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.22645"
                                 y3="-1.72676"
                                 z3="0.148162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.210855"
                                 y3="2.675881"
                                 z3="-0.592818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.558224"
                                 y3="3.079472"
                                 z3="-0.43832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.540053"
                                 y3="-2.484743"
                                 z3="0.399932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.259481"
                                 y3="-0.644606"
                                 z3="1.363492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.073556"
                                 y3="-2.200012"
                                 z3="1.068475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.9162"
                                 y3="-0.67463"
                                 z3="2.12906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.719398"
                                 y3="0.449008"
                                 z3="1.002841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.478677"
                                 y3="-2.026466"
                                 z3="-0.055161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.272687"
                                 y3="-1.884681"
                                 z3="-1.35814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.7022"
                                 y3="-2.545953"
                                 z3="-0.802447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.186823"
                                 y3="-0.955281"
                                 z3="-1.496248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.613703"
                                 y3="1.709247"
                                 z3="2.837331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.868389"
                                 y3="2.121568"
                                 z3="1.260111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.017614"
                                 y3="1.047984"
                                 z3="2.404096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.475573"
                                 y3="-1.108288"
                                 z3="-2.182376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.315387"
                                 y3="0.260685"
                                 z3="-2.155564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.584894"
                                 y3="0.129011"
                                 z3="-0.905528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.191336"
                                 y3="1.019186"
                                 z3="-0.628727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.598149"
                                 y3="2.371957"
                                 z3="-0.097295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.476913"
                                 y3="-1.943048"
                                 z3="0.934571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.735347"
                                 y3="-2.066126"
                                 z3="-0.785152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.575901"
                                 y3="3.422823"
                                 z3="-0.750193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.829523"
                                 y3="4.139251"
                                 z3="-0.47897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.2725"
                                 y3="-2.288392"
                                 z3="-0.401948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.351807"
                                 y3="-3.572854"
                                 z3="0.448249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.008234"
                                 y3="-2.16516"
                                 z3="1.346944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                        </bondArray>
                        <formula concise="C15H23NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">226.16599999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H23NO2/c1-4-14(17)13-9-7-8-10-15(13)18-12-11-16(5-2)6-3/h7-10H,4-6,11-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,8,9,15,5,6,17,16,14,12,4,7,11,13,10,3,2,1/E:(2,3)(5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.1/rA:41OO1NCCCCCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;s1;s10;s10;s2s11;s11;s13;s12;s14s16;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s14;s15;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6560411 0.2102043 0.1786542</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= 11935 NPrTT= 59787 LenC2= 10639 LenP2D= 33648.</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= 226 RedAO= T EigKep= 6.21D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 219 219 220 220 220 MxSgAt= 41 MxSgA2= 41.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-789.133973603297</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.262219464173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128245860876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.349308319860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087088855687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.683054448056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.666253871804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.455929529143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.772875081087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.512604955459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056675426316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.513998261042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001393305582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.514156903152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000158642110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.514197892459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040989307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.514118559824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000079332635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.514116748549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001811275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.514119202693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002454144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.514119141271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000061422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.514119235424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.514119237324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.514119237454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.514119237467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-789.514119237</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.854410504079e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.496686804003e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.592365938265e+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=335023106.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174952 IEndB=      174952 NGot=   402653184 MDV=    73478507</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73478507 LenY=    73426990</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=  25651 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=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652544 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=334860112.</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= 25651 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 3.97D+02 1.29D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.74D+02 2.73D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 3.61D-01 7.01D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.32D-04 8.40D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.57D-08 1.42D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.82D-12 1.75D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 6.43D-16 2.71D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 559 with 126 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 179.92 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">225.571 -1.641 192.962 10.008 -2.196 121.238</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">388.635 3.885 349.906 27.118 -8.399 193.091</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">PT3049.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-20T05:34:19.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-18.79876 -18.73539 -14.00353 -9.97461 -9.97420 -9.96295 -9.93408 -9.93188 -9.92802 -9.91459 -9.91371 -9.90398 -9.90384 -9.90260 -9.89353 -9.88996 -9.88765 -9.86895 -0.97389 -0.93064 -0.84883 -0.77729 -0.71138 -0.69661 -0.69283 -0.67900 -0.67270 -0.64442 -0.59020 -0.58733 -0.57016 -0.54336 -0.53695 -0.51558 -0.49298 -0.46826 -0.44354 -0.43546 -0.43089 -0.42160 -0.41623 -0.40317 -0.40016 -0.39747 -0.38930 -0.38050 -0.37361 -0.35355 -0.35122 -0.34651 -0.34360 -0.33697 -0.33106 -0.32554 -0.32145 -0.31362 -0.31148 -0.30889 -0.30427 -0.30026 -0.29898 -0.28685 -0.27643 -0.27160 -0.22615 -0.20140 -0.18819 -0.17915</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="158">-0.08035 -0.03014 0.00041 0.02859 0.06912 0.07539 0.08005 0.08928 0.09378 0.10143 0.10677 0.10995 0.11262 0.12067 0.12461 0.13197 0.13957 0.14274 0.14484 0.14883 0.15574 0.16176 0.16638 0.17142 0.17437 0.17639 0.18037 0.18387 0.18787 0.19157 0.19317 0.19951 0.20686 0.20892 0.21255 0.22266 0.22969 0.23634 0.24031 0.24364 0.25818 0.26698 0.27491 0.27859 0.28244 0.28794 0.28881 0.29195 0.29997 0.30465 0.30789 0.31237 0.32387 0.32540 0.33347 0.34322 0.35227 0.35416 0.36448 0.37158 0.37375 0.38383 0.38779 0.39122 0.40492 0.41012 0.41335 0.41999 0.42555 0.42907 0.44851 0.45285 0.45669 0.46312 0.47176 0.48204 0.49076 0.49488 0.50392 0.53120 0.53972 0.55253 0.57584 0.58277 0.61284 0.63441 0.64671 0.65028 0.67449 0.70952 0.72201 0.74734 0.76193 0.76991 0.79988 0.82163 0.82824 0.87089 0.87679 0.89301 0.89722 0.91082 0.92290 0.94153 0.95505 0.96349 0.98148 0.98973 0.99306 1.00306 1.01812 1.02837 1.04278 1.05753 1.06812 1.09023 1.09356 1.10668 1.10916 1.11818 1.12377 1.14058 1.14808 1.16270 1.16499 1.18468 1.20361 1.21885 1.26423 1.27934 1.30445 1.34373 1.36916 1.38535 1.40032 1.45296 1.48810 1.53427 1.68774 1.81859 22.30044 22.47745 22.51322 22.52656 22.55396 22.58076 22.58775 22.61682 22.63293 22.64024 22.64594 22.67784 22.68484 22.70924 22.78503 31.52640 41.55738 41.56945</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.282576 -0.242556 -0.132718 -0.376697 -0.306902 -0.322258 -0.350995 -0.673491 -0.675515 0.211848 0.122059 -0.341633 0.134090 -0.321037 -0.441915 -0.252552 -0.257056 -0.692118 0.252455 0.213569 0.185851 0.206485 0.189534 0.217923 0.233644 0.226853 0.212437 0.224064 0.216422 0.213468 0.226395 0.211806 0.294137 0.283992 0.236499 0.237836 0.228755 0.231514 0.228007 0.203505 0.226869</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.282576 -0.242556 -0.132718 0.089327 0.085434 0.085200 0.109502 -0.020568 -0.023845 0.211848 0.122059 -0.047496 0.134090 -0.037045 0.032420 -0.023797 -0.025542 -0.033737</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.59514944e+00 -5.45708732e-01 -2.21524424e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.25571471e+02 -1.64081305e+00 1.92961655e+02 1.00081119e+01 -2.19588462e+00 1.21237790e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.2194 -0.0007 -0.0004 0.0005 7.5597 9.6597 18.4356 22.8167 32.7565</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="117">16.8461 22.2195 32.6850 47.5645 65.7017 78.8521 98.7593 107.5248 124.8531 142.2448 178.1079 189.5314 202.6578 221.2694 225.7812 270.3602 282.5641 286.3656 302.6837 320.2268 336.8403 407.5988 422.0401 437.5869 465.5792 488.7483 510.1907 523.6844 567.7646 589.3669 625.4330 705.8602 729.5399 733.2571 770.9433 773.9124 792.3873 798.3898 806.3592 851.9106 896.8060 912.7730 948.2708 960.1058 983.9022 1000.6444 1001.0492 1020.8901 1028.5530 1048.0678 1065.7157 1068.4281 1073.1854 1075.5716 1077.9108 1088.6626 1117.0177 1120.7121 1163.4715 1177.5612 1190.6559 1199.4974 1212.0821 1239.6579 1254.7241 1260.6094 1282.1663 1285.4190 1291.0224 1337.6364 1343.4013 1363.4817 1367.3386 1378.3298 1379.1598 1390.6413 1391.7249 1394.2644 1409.2843 1430.4812 1462.0127 1465.3433 1466.5362 1468.1160 1471.4791 1474.7820 1476.5316 1478.3134 1479.9222 1485.0857 1492.5150 1560.6986 1579.9098 1609.6733 2856.5536 2862.5277 2877.9179 2987.4309 2988.1012 2988.5379 2993.2614 2997.5083 3023.2590 3028.9221 3043.6052 3062.8696 3080.4228 3082.1891 3087.4884 3092.7180 3093.0671 3093.6978 3096.3959 3106.2869 3132.9307 3146.9054 3165.5558</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">3.5130 4.0987 4.6588 3.8287 2.3761 1.9194 2.4706 2.5184 2.5709 3.0019 1.6432 1.3340 1.8982 2.1052 2.0951 2.6508 2.1640 2.1748 2.5031 4.0248 4.8462 4.0046 3.2191 3.1624 2.7789 2.9136 5.7097 3.2828 2.3871 4.6847 5.3356 3.4701 3.0886 3.2045 3.1736 1.2752 1.2372 1.1604 1.5581 1.9877 1.3538 2.1378 3.9283 3.7680 1.3282 1.3959 1.9191 1.7532 3.3080 2.1535 2.0319 1.6894 2.0088 2.5336 2.5752 2.1170 1.9713 1.9981 1.8838 1.1438 2.9477 2.3147 2.0699 1.1778 1.2470 1.1584 1.1921 1.4665 1.2191 1.3170 1.8665 1.3211 1.2936 1.5861 4.6671 1.2265 1.2212 1.2242 1.1351 2.2322 1.0867 1.0522 1.0403 1.0607 1.1147 1.0627 1.2113 1.5502 1.0733 1.0667 1.0760 6.8030 7.0426 6.1966 1.0723 1.0722 1.0714 1.0574 1.0360 1.0361 1.0408 1.0638 1.0869 1.0964 1.0874 1.0868 1.0986 1.0979 1.0998 1.1011 1.1007 1.1002 1.0995 1.0920 1.0889 1.0916 1.0996</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0006 0.0012 0.0029 0.0051 0.0060 0.0070 0.0142 0.0172 0.0236 0.0358 0.0307 0.0282 0.0459 0.0607 0.0629 0.1142 0.1018 0.1051 0.1351 0.2432 0.3240 0.3920 0.3378 0.3568 0.3549 0.4101 0.8756 0.5304 0.4534 0.9588 1.2297 1.0187 0.9685 1.0151 1.1113 0.4500 0.4577 0.4358 0.5969 0.8499 0.6415 1.0494 2.0812 2.0464 0.7576 0.8235 1.1331 1.0766 2.0619 1.3937 1.3597 1.1362 1.3631 1.7269 1.7629 1.4783 1.4492 1.4786 1.5024 0.9345 2.4621 1.9622 1.7917 1.0664 1.1567 1.0846 1.1546 1.4277 1.1971 1.3884 1.9847 1.4471 1.4250 1.7753 5.2302 1.3975 1.3936 1.4021 1.3283 2.6912 1.3685 1.3312 1.3182 1.3470 1.4220 1.3618 1.5559 1.9960 1.3850 1.3862 1.4122 9.7631 10.3574 9.4597 5.1554 5.1765 5.2282 5.5603 5.4502 5.4521 5.4943 5.6317 5.8530 5.9263 5.9349 6.0070 6.1420 6.1450 6.1767 6.2053 6.2046 6.2042 6.2107 6.2079 6.2971 6.3691 6.4922</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">0.5781 1.9199 1.2475 1.0927 0.2272 0.8378 0.0394 1.2503 0.7418 0.1247 1.4498 0.4479 0.6599 0.9811 1.8104 3.4801 0.7051 0.1231 4.4093 11.2144 5.1109 3.6801 2.4671 3.2705 5.3419 8.2527 4.6819 2.3805 0.3340 5.1742 8.4024 1.3449 10.1320 5.8713 4.7843 96.3975 7.6235 3.9432 0.2899 5.5394 4.2467 6.4008 54.1520 50.3987 7.4560 3.3587 29.1691 10.1400 12.2214 8.9351 17.8912 1.0434 15.5127 20.2564 10.3378 10.3759 14.9517 16.0556 18.5065 22.6288 156.3929 54.4858 54.8285 0.2010 42.2367 1.3736 13.1837 48.0676 24.6163 7.7131 50.5908 0.9313 3.9807 0.5423 16.6090 24.3258 26.8686 16.9332 31.9866 51.8002 9.3885 8.3574 10.5491 9.4340 15.7558 5.7898 9.6619 65.8057 15.3608 16.6986 21.3115 72.4175 76.9369 71.9932 25.7184 92.0700 189.3809 42.6682 28.9792 18.1558 20.0775 34.5812 22.1985 5.3343 13.6490 15.7620 35.9963 71.4650 27.5941 24.3262 51.9884 32.5376 35.0914 27.1227 2.9069 3.2059 29.8875</array>
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               <property>
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                        id="a35"
                        x3="0.391234"
                        y3="2.238656"
                        z3="2.506434"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.108033"
                        y3="0.799785"
                        z3="3.181143"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.656974"
                        y3="-0.728636"
                        z3="-3.020207"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.781075"
                        y3="0.529856"
                        z3="-2.493622"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.76945"
                        y3="2.239775"
                        z3="4.522603"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.065313"
                        y3="2.645218"
                        z3="4.912328"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.03832"
                        y3="3.702479"
                        z3="3.837336"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">226.16599999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H23NO2/c1-4-14(17)13-9-7-8-10-15(13)18-12-11-16(5-2)6-3/h7-10H,4-6,11-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,8,9,15,5,6,17,16,14,12,4,7,11,13,10,3,2,1/E:(2,3)(5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.1/rA:41OO1NCCCCCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;s1;s10;s10;s2s11;s11;s13;s12;s14s16;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s14;s15;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
