<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000231476</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.8709"
                        y3="1.03461"
                        z3="0.29984"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.26209"
                        y3="-0.67251"
                        z3="0.16101"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.95221"
                        y3="-1.60478"
                        z3="-0.04931"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.01702"
                        y3="-0.39355"
                        z3="-0.11408"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.20213"
                        y3="-2.93296"
                        z3="-0.27579"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.60868"
                        y3="-1.64886"
                        z3="1.34481"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.02677"
                        y3="-1.4606"
                        z3="-1.14515"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.35283"
                        y3="-0.52411"
                        z3="-0.35232"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.51074"
                        y3="0.92044"
                        z3="0.06731"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.20416"
                        y3="0.59172"
                        z3="-0.40756"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.68166"
                        y3="2.05902"
                        z3="0.01971"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.67388"
                        y3="0.40737"
                        z3="-0.70334"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.68651"
                        y3="1.8761"
                        z3="-0.21828"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.2395"
                        y3="3.43158"
                        z3="0.21833"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.66275"
                        y3="-0.96254"
                        z3="-0.27169"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.23771"
                        y3="-0.27792"
                        z3="1.60073"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.88958"
                        y3="-3.7830"
                        z3="-0.21393"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.42294"
                        y3="-3.09231"
                        z3="0.47738"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.73111"
                        y3="-2.96978"
                        z3="-1.26337"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.85684"
                        y3="-1.71361"
                        z3="2.1366"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.27808"
                        y3="-2.50738"
                        z3="1.44373"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.20483"
                        y3="-0.74431"
                        z3="1.52837"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.70966"
                        y3="-2.31414"
                        z3="-1.14913"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.57493"
                        y3="-1.38454"
                        z3="-2.13832"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.63124"
                        y3="-0.55657"
                        z3="-0.98776"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.80242"
                        y3="-1.51189"
                        z3="-0.48971"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.21731"
                        y3="1.37357"
                        z3="-0.61525"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.77975"
                        y3="0.0836"
                        z3="-1.76609"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.34359"
                        y3="2.74252"
                        z3="-0.25512"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.70361"
                        y3="3.5407"
                        z3="1.20864"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.9869"
                        y3="3.67937"
                        z3="-0.54859"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.46113"
                        y3="4.20512"
                        z3="0.15368"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.14698"
                        y3="1.97438"
                        z3="0.41245"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.35788"
                        y3="-0.11369"
                        z3="-0.20204"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.06125"
                        y3="-1.78478"
                        z3="0.34453"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.65081"
                        y3="-1.32005"
                        z3="-1.31356"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.60767"
                        y3="-1.11909"
                        z3="2.20733"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.82666"
                        y3="0.61643"
                        z3="1.8476"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.19177"
                        y3="-0.09544"
                        z3="1.90255"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
               </bondArray>
               <formula concise="C14H23NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.15589999999992</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/C14H23NO/c1-10-7-11(9-15(5)6)8-12(13(10)16)14(2,3)4/h7-8,16H,9H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,5,6,7,15,16,13,8,12,11,10,4,9,3,2,1/E:(2,3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:39ONCC3CCCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s4;s8;s9;s2s10;s10s11;s11;s2;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s12;s12;s13;s14;s14;s14;s1;s15;s15;s15;s16;s16;s16;/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-20730.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=000231476.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000231476</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 14 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="39">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 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="39">0 2 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="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">9 33 12 15 16 4 5 6 7 8 9 17 18 19 20 21 22 23 24 25 10 26 11 12 13 13 14 27 28 29 30 31 32 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.3846 0.9859 1.5031 1.4944 1.493 1.5316 1.5421 1.5416 1.5415 1.3965 1.4154 1.095 1.0954 1.0948 1.0938 1.0931 1.0988 1.0931 1.0938 1.0988 1.4046 1.0939 1.4093 1.5105 1.3976 1.4007 1.4948 1.112 1.116 1.088 1.0991 1.0992 1.0993 1.0994 1.1021 1.1016 1.1011 1.0989 1.1038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">9 12 12 15 4 4 4 5 5 6 3 3 8 3 3 3 17 17 18 3 3 3 20 20 21 3 3 3 23 23 24 4 4 10 1 1 4 8 8 12 9 9 13 2 2 2 10 10 27 10 10 11 11 11 11 30 30 31 2 2 2 34 34 35 2 2 2 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">33 15 16 16 5 6 7 6 7 7 8 9 9 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 10 26 26 4 11 11 12 13 13 13 14 14 10 27 28 27 28 28 11 29 29 30 31 32 31 32 32 34 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">111.8921 109.8594 110.9932 110.2317 112.2046 108.7161 108.7597 108.3805 108.3736 110.4083 122.1549 121.0483 116.7967 110.7907 111.7359 111.7611 107.1468 107.1556 108.0185 111.3232 111.4119 111.0134 107.9939 107.5017 107.4094 111.4094 111.3483 111.0131 108.0029 107.4146 107.4635 121.8003 120.5953 117.5992 116.1519 121.1293 122.7188 120.0324 120.0151 119.9373 118.3509 121.1853 120.4638 110.8457 112.7956 107.5813 110.7284 108.3117 106.3282 120.3172 120.234 119.4488 111.6207 111.5946 111.9668 108.6117 106.3867 106.3678 115.1158 108.7722 109.0683 108.1795 108.5038 106.895 108.8959 115.0216 108.8348 108.5355 107.1001 108.1717</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">33 33 15 15 15 16 16 16 12 12 12 16 16 16 12 12 12 15 15 15 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 9 9 3 3 8 8 4 4 26 26 1 1 4 4 8 8 8 13 13 13 8 8 12 12 9 9 14 14 9 9 9 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">9 9 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">4 11 10 27 28 10 27 28 34 35 36 34 35 36 37 38 39 37 38 39 8 9 8 9 8 9 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 10 26 10 26 1 11 1 11 12 13 12 13 13 14 13 14 2 27 28 2 27 28 11 29 11 29 10 29 10 29 30 31 32 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">179.726 -0.3705 -172.521 62.6697 -54.2711 65.3095 -59.4999 -176.4406 -60.8322 177.6165 61.3688 61.7887 -59.7626 -176.0102 -175.9667 61.9891 -59.5348 62.0807 -59.9635 178.5125 0.0572 -179.9506 -119.8034 60.1889 119.9381 -60.0697 -179.3842 -59.987 61.1908 -59.3283 60.0689 -178.7533 60.5102 179.9074 -58.9148 58.6552 179.2706 -61.066 -63.5559 57.0595 176.723 177.8873 -61.4974 58.1661 -178.9965 -58.3542 61.3353 -56.7633 63.879 -176.4315 61.7978 -177.5599 -57.8704 179.8709 0.7139 -0.1216 -179.2787 0.1369 -179.765 -179.8705 0.2276 178.4166 -0.1617 -2.4021 179.0195 -179.9443 0.0022 -0.0472 179.8993 48.6732 174.6443 -69.1323 -132.7473 -6.7763 109.4472 0.3507 -179.6774 -178.229 1.7429 -0.2461 179.7818 179.807 -0.1651 -60.6816 61.0609 -179.8313 119.2638 -118.9937 0.1141</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">208</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 10153 NPrTT= 50491 LenC2= 9384 LenP2D= 30546.</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= 206 RedAO= T EigKep= 3.47D-04 NBF= 206</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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 10 out of a maximum of 208</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="111">0.00155 0.00230 0.00256 0.00263 0.00442 0.00461 0.00667 0.00834 0.00955 0.01420 0.01462 0.01521 0.01560 0.01894 0.01966 0.02052 0.02085 0.02100 0.02135 0.03216 0.04808 0.05223 0.05241 0.05398 0.05442 0.05568 0.05625 0.05675 0.05767 0.06296 0.06393 0.06810 0.06895 0.06968 0.07125 0.07276 0.07291 0.09891 0.13309 0.14480 0.15203 0.15436 0.15924 0.15954 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16019 0.16045 0.16077 0.16163 0.16222 0.16447 0.17635 0.17920 0.19216 0.22899 0.23519 0.23682 0.24246 0.24778 0.25042 0.25731 0.26516 0.28196 0.28422 0.28818 0.31224 0.31588 0.32011 0.32296 0.32590 0.32972 0.33288 0.33356 0.33480 0.33523 0.33567 0.33676 0.33774 0.33776 0.33781 0.33847 0.34051 0.34081 0.34228 0.34288 0.34382 0.34408 0.34421 0.34466 0.34695 0.34899 0.35181 0.37927 0.41507 0.42939 0.44730 0.45439 0.46113 0.48836 0.48895 0.50692</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.57552911D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00127213 0.00000155 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000098 0.00000008 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="198">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="198">2.67993 1.86931 2.80103 2.78688 2.78929 2.92650 2.93282 2.94721 2.94715 2.67516 2.69874 2.08933 2.08955 2.08949 2.09041 2.09152 2.08136 2.09167 2.09028 2.08153 2.67548 2.06601 2.68697 2.88318 2.66499 2.67228 2.87354 2.12039 2.09665 2.07458 2.09721 2.09735 2.08334 2.11758 2.08813 2.08846 2.08799 2.11728 2.08464 1.92213 1.96332 1.97053 1.95948 1.95326 1.91771 1.91643 1.87933 1.87975 1.91658 2.12294 2.13045 2.02979 1.90168 1.95481 1.95451 1.87935 1.87881 1.89171 1.93059 1.91571 1.94060 1.88640 1.89505 1.89426 1.91652 1.93025 1.94061 1.88670 1.89401 1.89451 2.14682 2.09749 2.03868 2.06177 2.08430 2.13711 2.10104 2.07100 2.11051 2.06869 2.10112 2.11335 1.97552 1.95419 1.86274 1.90309 1.90847 1.85521 2.11289 2.09243 2.07786 1.96266 1.96243 1.92805 1.88215 1.86175 1.86110 1.98208 1.91286 1.91637 1.88006 1.88388 1.88590 1.91333 1.97274 1.91461 1.88656 1.88860 1.88593 3.13800 -0.00884 -2.88020 1.24328 -0.77994 1.16321 -0.99649 -3.01971 -1.12779 3.05201 0.98303 1.11776 -0.98562 -3.05460 -3.03995 1.13745 -0.96844 1.00146 -1.10432 3.07298 -0.00582 3.13730 -2.09270 1.05042 2.08073 -1.05933 -3.13449 -1.05719 1.07224 -1.02519 1.05211 -3.10164 1.04072 3.11802 -1.03573 1.06710 -3.13604 -1.03992 -1.06435 1.01570 3.11182 -3.10643 -1.02638 1.06974 3.14008 -1.06239 1.04373 -1.01217 1.06855 -3.10852 1.02964 3.11036 -1.06671 3.13568 0.01614 -0.00737 -3.12690 0.00266 -3.13353 -3.13748 0.00952 3.10255 -0.00127 -0.06041 3.11895 -3.13912 -0.00366 -0.00301 3.13245 0.72645 2.91392 -1.34757 -2.45378 -0.26631 1.75539 0.00832 -3.13142 -3.09529 0.04815 -0.00624 3.13353 3.14153 -0.00189 -1.06165 1.06691 -3.13945 2.07365 -2.08097 -0.00415</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="198">0.00005 0.00003 0.00007 0.00007 0.00007 0.00000 -0.00003 0.00001 0.00001 -0.00006 -0.00011 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00002 -0.00010 0.00002 -0.00012 0.00003 0.00003 -0.00005 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00003 -0.00004 -0.00004 0.00005 -0.00003 -0.00007 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00003 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00005 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00004 -0.00003 0.00002 0.00004 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00003 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 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="198">0.00009 0.00007 0.00007 0.00021 0.00009 -0.00002 -0.00009 0.00004 0.00002 -0.00013 -0.00025 0.00007 -0.00002 -0.00002 0.00004 0.00006 -0.00003 0.00006 0.00004 -0.00003 -0.00002 0.00006 0.00003 -0.00017 0.00002 -0.00025 0.00006 0.00011 -0.00016 0.00005 0.00003 0.00003 0.00005 0.00015 -0.00008 -0.00010 -0.00009 0.00015 -0.00007 -0.00034 0.00003 -0.00014 -0.00003 -0.00013 0.00006 0.00014 -0.00002 -0.00005 -0.00001 -0.00004 -0.00002 0.00005 -0.00016 -0.00003 -0.00003 0.00010 0.00008 0.00005 -0.00008 -0.00019 -0.00002 -0.00005 0.00025 0.00010 -0.00017 -0.00011 -0.00002 -0.00006 0.00012 0.00024 0.00003 -0.00006 0.00003 0.00007 0.00002 -0.00009 0.00012 -0.00007 -0.00004 0.00012 -0.00009 -0.00003 -0.00008 -0.00030 0.00020 -0.00026 0.00021 0.00027 -0.00004 0.00017 -0.00013 -0.00002 -0.00004 -0.00014 -0.00001 0.00012 0.00010 -0.00026 0.00001 -0.00001 0.00001 0.00007 0.00020 0.00002 -0.00034 -0.00016 0.00009 0.00034 0.00009 -0.00017 -0.00015 0.00086 0.00150 0.00121 0.00099 0.00164 0.00134 0.00018 0.00034 0.00009 0.00000 0.00015 -0.00010 0.00000 0.00010 0.00033 0.00010 0.00020 0.00043 0.00037 0.00040 0.00043 0.00047 0.00032 0.00036 -0.00053 -0.00054 -0.00051 -0.00055 -0.00055 -0.00053 -0.00060 -0.00061 -0.00058 0.00055 0.00032 0.00031 0.00068 0.00045 0.00044 0.00076 0.00052 0.00051 -0.00002 -0.00026 -0.00004 -0.00011 -0.00036 -0.00014 -0.00017 -0.00042 -0.00020 -0.00002 -0.00014 -0.00006 -0.00018 -0.00003 -0.00005 0.00001 -0.00001 0.00014 0.00013 0.00025 0.00025 -0.00002 -0.00003 0.00001 0.00000 -0.00203 -0.00268 -0.00238 -0.00202 -0.00267 -0.00237 -0.00014 0.00004 -0.00015 0.00004 0.00007 -0.00011 0.00008 -0.00010 0.00002 -0.00003 -0.00002 0.00000 -0.00005 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="198">0.00000 0.00001 0.00034 0.00023 0.00035 0.00007 0.00002 0.00006 0.00005 0.00003 -0.00005 0.00000 -0.00001 -0.00002 -0.00003 0.00002 -0.00003 0.00000 -0.00001 -0.00005 -0.00002 -0.00001 0.00009 -0.00011 0.00009 -0.00007 0.00010 -0.00001 -0.00006 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00005 -0.00006 0.00001 -0.00004 -0.00006 -0.00046 -0.00042 -0.00029 0.00009 -0.00014 0.00010 0.00001 -0.00007 0.00001 0.00001 -0.00007 0.00005 -0.00001 -0.00002 0.00001 0.00005 -0.00005 0.00001 -0.00001 0.00000 -0.00007 -0.00002 0.00008 0.00001 -0.00007 0.00001 -0.00002 -0.00005 0.00008 0.00005 0.00003 -0.00005 0.00002 0.00008 -0.00001 -0.00007 0.00011 -0.00008 -0.00003 0.00003 -0.00002 -0.00001 -0.00014 -0.00010 -0.00022 0.00019 0.00014 0.00015 0.00004 0.00001 -0.00005 -0.00004 -0.00002 0.00000 0.00004 0.00002 0.00000 -0.00012 -0.00023 -0.00011 0.00011 0.00020 0.00018 -0.00009 -0.00014 -0.00011 0.00010 0.00018 0.00008 -0.00002 -0.00035 -0.00053 -0.00060 -0.00059 0.00063 0.00056 0.00057 0.00043 0.00053 0.00052 -0.00079 -0.00069 -0.00070 -0.00081 -0.00078 -0.00071 0.00043 0.00047 0.00054 0.00027 -0.00041 0.00030 -0.00038 0.00030 -0.00038 0.00243 0.00248 0.00249 0.00232 0.00236 0.00237 0.00230 0.00234 0.00236 -0.00032 -0.00034 -0.00037 -0.00035 -0.00037 -0.00041 -0.00027 -0.00030 -0.00033 -0.00095 -0.00105 -0.00099 -0.00083 -0.00092 -0.00087 -0.00085 -0.00095 -0.00089 -0.00025 -0.00013 0.00039 0.00051 -0.00012 0.00022 -0.00077 -0.00042 0.00001 -0.00016 -0.00012 -0.00028 0.00058 0.00049 0.00023 0.00014 -0.00022 -0.00030 0.00006 -0.00005 -0.00013 0.00022 -0.00006 -0.00009 -0.00022 -0.00026 0.00002 0.00006 0.00011 0.00015 0.00007 0.00008 0.00007 -0.00002 -0.00002 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="198">0.00009 0.00008 0.00041 0.00044 0.00045 0.00005 -0.00008 0.00009 0.00007 -0.00010 -0.00030 0.00007 -0.00002 -0.00004 0.00002 0.00007 -0.00005 0.00006 0.00003 -0.00008 -0.00004 0.00005 0.00012 -0.00029 0.00011 -0.00032 0.00016 0.00009 -0.00022 0.00005 0.00001 0.00002 0.00004 0.00014 -0.00013 -0.00015 -0.00015 0.00016 -0.00011 -0.00040 -0.00043 -0.00056 -0.00032 -0.00003 -0.00008 0.00024 -0.00001 -0.00012 0.00000 -0.00002 -0.00008 0.00011 -0.00016 -0.00006 -0.00001 0.00015 0.00003 0.00007 -0.00008 -0.00019 -0.00009 -0.00007 0.00033 0.00011 -0.00024 -0.00010 -0.00004 -0.00010 0.00019 0.00029 0.00007 -0.00011 0.00005 0.00016 0.00001 -0.00017 0.00023 -0.00015 -0.00007 0.00015 -0.00011 -0.00003 -0.00023 -0.00039 -0.00001 -0.00007 0.00035 0.00042 0.00000 0.00017 -0.00017 -0.00006 -0.00005 -0.00014 0.00003 0.00013 0.00010 -0.00038 -0.00022 -0.00012 0.00012 0.00027 0.00038 -0.00007 -0.00049 -0.00027 0.00019 0.00052 0.00016 -0.00019 -0.00050 0.00033 0.00091 0.00062 0.00162 0.00220 0.00191 0.00061 0.00087 0.00061 -0.00080 -0.00053 -0.00080 -0.00081 -0.00068 -0.00038 0.00053 0.00067 0.00097 0.00064 -0.00001 0.00073 0.00009 0.00063 -0.00002 0.00190 0.00194 0.00198 0.00177 0.00181 0.00185 0.00170 0.00174 0.00177 0.00023 -0.00002 -0.00007 0.00033 0.00007 0.00003 0.00048 0.00022 0.00018 -0.00097 -0.00131 -0.00103 -0.00094 -0.00128 -0.00100 -0.00103 -0.00137 -0.00109 -0.00028 -0.00027 0.00033 0.00033 -0.00015 0.00017 -0.00076 -0.00044 0.00014 -0.00003 0.00014 -0.00003 0.00057 0.00046 0.00024 0.00014 -0.00225 -0.00298 -0.00232 -0.00207 -0.00280 -0.00215 -0.00019 -0.00005 -0.00037 -0.00023 0.00009 -0.00005 0.00019 0.00005 0.00009 0.00004 0.00005 -0.00002 -0.00006 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="198">2.68002 1.86939 2.80144 2.78732 2.78973 2.92655 2.93274 2.94730 2.94722 2.67506 2.69844 2.08940 2.08953 2.08945 2.09043 2.09160 2.08131 2.09173 2.09031 2.08145 2.67544 2.06606 2.68709 2.88289 2.66509 2.67196 2.87370 2.12048 2.09642 2.07463 2.09722 2.09738 2.08338 2.11772 2.08800 2.08832 2.08783 2.11744 2.08453 1.92174 1.96289 1.96998 1.95916 1.95322 1.91763 1.91667 1.87932 1.87963 1.91658 2.12292 2.13037 2.02990 1.90152 1.95476 1.95449 1.87949 1.87884 1.89178 1.93051 1.91552 1.94051 1.88633 1.89538 1.89437 1.91628 1.93015 1.94058 1.88660 1.89420 1.89480 2.14688 2.09737 2.03873 2.06192 2.08430 2.13694 2.10127 2.07085 2.11044 2.06884 2.10101 2.11332 1.97529 1.95380 1.86272 1.90302 1.90882 1.85563 2.11290 2.09260 2.07768 1.96261 1.96238 1.92791 1.88218 1.86189 1.86120 1.98170 1.91263 1.91625 1.88018 1.88415 1.88629 1.91326 1.97226 1.91435 1.88675 1.88913 1.88610 3.13781 -0.00934 -2.87987 1.24419 -0.77932 1.16484 -0.99429 -3.01780 -1.12718 3.05288 0.98364 1.11697 -0.98616 -3.05540 -3.04076 1.13677 -0.96882 1.00200 -1.10365 3.07395 -0.00518 3.13730 -2.09197 1.05051 2.08136 -1.05935 -3.13259 -1.05525 1.07422 -1.02342 1.05392 -3.09980 1.04242 3.11976 -1.03396 1.06733 -3.13606 -1.03998 -1.06402 1.01577 3.11185 -3.10594 -1.02615 1.06993 3.13910 -1.06370 1.04269 -1.01311 1.06727 -3.10953 1.02861 3.10899 -1.06780 3.13540 0.01587 -0.00704 -3.12656 0.00251 -3.13335 -3.13824 0.00908 3.10270 -0.00130 -0.06027 3.11892 -3.13856 -0.00320 -0.00277 3.13259 0.72420 2.91094 -1.34989 -2.45585 -0.26911 1.75324 0.00813 -3.13147 -3.09566 0.04792 -0.00615 3.13347 -3.14146 -0.00184 -1.06156 1.06695 -3.13940 2.07364 -2.08103 -0.00420</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">0.000123 0.000024 0.007706 0.001272</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">-4.593748e-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="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">9 33 12 15 16 4 5 6 7 8 9 17 18 19 20 21 22 23 24 25 10 26 11 12 13 13 14 27 28 29 30 31 32 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.4182 0.9892 1.4822 1.4748 1.476 1.5486 1.552 1.5596 1.5596 1.4156 1.4281 1.1056 1.1057 1.1057 1.1062 1.1068 1.1014 1.1069 1.1061 1.1015 1.4158 1.0933 1.4219 1.5257 1.4102 1.4141 1.5206 1.1221 1.1095 1.0978 1.1098 1.1099 1.1025 1.1206 1.105 1.1052 1.1049 1.1204 1.1031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">9 12 12 15 4 4 4 5 5 6 3 3 8 3 3 3 17 17 18 3 3 3 20 20 21 3 3 3 23 23 24 4 4 10 1 1 4 8 8 12 9 9 13 2 2 2 10 10 27 10 10 11 11 11 11 30 30 31 2 2 2 34 34 35 2 2 2 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">33 15 16 16 5 6 7 6 7 7 8 9 9 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 10 26 26 4 11 11 12 13 13 13 14 14 10 27 28 27 28 28 11 29 29 30 31 32 31 32 32 34 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">110.1302 112.4902 112.9032 112.2699 111.9133 109.8769 109.8031 107.6777 107.7017 109.8117 121.6356 122.0658 116.2986 108.9584 112.0025 111.9851 107.6786 107.6479 108.3872 110.6149 109.762 111.188 108.0826 108.5781 108.533 109.8083 110.5951 111.189 108.1 108.5185 108.5475 123.0036 120.1772 116.8078 118.1305 119.4214 122.4474 120.3808 118.6597 120.9235 118.5274 120.3853 121.0863 113.1887 111.967 106.7269 109.0392 109.3473 106.296 121.06 119.8874 119.0525 112.4524 112.4392 110.4689 107.8395 106.6705 106.633 113.5647 109.5987 109.7997 107.7196 107.9386 108.0543 109.6257 113.0298 109.6993 108.0919 108.209 108.0561</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">33 33 15 15 15 16 16 16 12 12 12 16 16 16 12 12 12 15 15 15 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 9 9 3 3 8 8 4 4 26 26 1 1 4 4 8 8 8 13 13 13 8 8 12 12 9 9 14 14 9 9 9 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">9 9 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">4 11 10 27 28 10 27 28 34 35 36 34 35 36 37 38 39 37 38 39 8 9 8 9 8 9 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 10 26 10 26 1 11 1 11 12 13 12 13 13 14 13 14 2 27 28 2 27 28 11 29 11 29 10 29 10 29 30 31 32 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">179.794 -0.5063 -165.0233 71.2349 -44.6875 66.6472 -57.0945 -173.0169 -64.6175 174.8674 56.3234 64.0432 -56.4719 -175.016 -174.1764 65.1712 -55.4875 57.3797 -63.2727 176.0686 -0.3334 179.7543 -119.9031 60.1847 119.2171 -60.6951 -179.5931 -60.5725 61.4351 -58.7393 60.2813 -177.7111 59.6287 178.6493 -59.3431 61.1403 -179.6817 -59.5828 -60.9829 58.1951 178.2941 -177.9851 -58.8072 61.2918 179.9131 -60.8705 59.8012 -57.9932 61.2232 -178.1052 58.994 178.2104 -61.1179 179.661 0.925 -0.422 -179.158 0.1522 -179.5378 -179.7644 0.5456 177.7633 -0.0728 -3.461 178.7029 -179.8585 -0.2097 -0.1723 179.4764 41.6224 166.9552 -77.2103 -140.591 -15.2582 100.5763 0.477 -179.4174 -177.347 2.7587 -0.3574 179.5379 -180.0036 -0.1083 -60.828 61.1293 -179.8774 118.8116 -119.231</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.870895"
                                 y3="1.034611"
                                 z3="0.299839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.262087"
                                 y3="-0.672512"
                                 z3="0.161013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.952213"
                                 y3="-1.604776"
                                 z3="-0.049307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.017018"
                                 y3="-0.393553"
                                 z3="-0.114082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.202132"
                                 y3="-2.932958"
                                 z3="-0.275792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.608684"
                                 y3="-1.648861"
                                 z3="1.344806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.026772"
                                 y3="-1.460599"
                                 z3="-1.145149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.352827"
                                 y3="-0.524114"
                                 z3="-0.352321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.510741"
                                 y3="0.920435"
                                 z3="0.067307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.204157"
                                 y3="0.591723"
                                 z3="-0.407557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.681658"
                                 y3="2.059022"
                                 z3="0.019708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.673884"
                                 y3="0.407371"
                                 z3="-0.703338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.686513"
                                 y3="1.876097"
                                 z3="-0.218281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.239497"
                                 y3="3.43158"
                                 z3="0.218326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.662745"
                                 y3="-0.962539"
                                 z3="-0.271693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.237705"
                                 y3="-0.277922"
                                 z3="1.60073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.889583"
                                 y3="-3.7830"
                                 z3="-0.213931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.422938"
                                 y3="-3.092313"
                                 z3="0.477381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.731111"
                                 y3="-2.969782"
                                 z3="-1.263368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.856841"
                                 y3="-1.713614"
                                 z3="2.1366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.278075"
                                 y3="-2.507382"
                                 z3="1.443728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.204827"
                                 y3="-0.744311"
                                 z3="1.528372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.709655"
                                 y3="-2.314145"
                                 z3="-1.14913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.574934"
                                 y3="-1.384539"
                                 z3="-2.138316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.631235"
                                 y3="-0.55657"
                                 z3="-0.987757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.802417"
                                 y3="-1.511891"
                                 z3="-0.489705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.217309"
                                 y3="1.373568"
                                 z3="-0.615254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.779753"
                                 y3="0.083603"
                                 z3="-1.766088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.343594"
                                 y3="2.742524"
                                 z3="-0.255118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.70361"
                                 y3="3.540704"
                                 z3="1.208635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.986898"
                                 y3="3.679372"
                                 z3="-0.548591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.461132"
                                 y3="4.205117"
                                 z3="0.153679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.146981"
                                 y3="1.974381"
                                 z3="0.412447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.357881"
                                 y3="-0.113693"
                                 z3="-0.202037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.061253"
                                 y3="-1.784781"
                                 z3="0.34453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.65081"
                                 y3="-1.320047"
                                 z3="-1.31356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.607667"
                                 y3="-1.119093"
                                 z3="2.207327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.826656"
                                 y3="0.616425"
                                 z3="1.847599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.191774"
                                 y3="-0.095442"
                                 z3="1.902545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                        </bondArray>
                        <formula concise="C14H23NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.15589999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H23NO/c1-10-7-11(9-15(5)6)8-12(13(10)16)14(2,3)4/h7-8,16H,9H2,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,5,6,7,15,16,13,8,12,11,10,4,9,3,2,1/E:(2,3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:39ONCC3CCCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s4;s8;s9;s2s10;s10s11;s11;s2;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s12;s12;s13;s14;s14;s14;s1;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7016252 0.3544077 0.2649897</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">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</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">16  C  1S</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>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</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">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="206">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="206">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  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  H  1S|2S|18  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.5989 2.5658 0.3094</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6529</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.0576 -90.9709 -100.4365</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.5116 0.9613 1.2281</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.4307 3.5174 -5.9482 4.5116 0.9613 1.2281</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-18.1615 45.3550 -8.2100 21.5393 23.8198 -0.1371 -4.8509 2.4352 0.5001 4.2259</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3574.4021 -1764.8067 -481.9907 114.0208 34.4217 50.6038 -12.1717 28.0366 -10.2834 -845.9179 -692.1763 -391.2440 -1.3671 13.2725 31.0873</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="2.953276"
                                 y3="1.128351"
                                 z3="0.237994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.301845"
                                 y3="-0.653477"
                                 z3="0.128776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.942708"
                                 y3="-1.598506"
                                 z3="-0.020514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.034427"
                                 y3="-0.345907"
                                 z3="-0.086084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.131479"
                                 y3="-2.911411"
                                 z3="-0.184324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.665621"
                                 y3="-1.657619"
                                 z3="1.360152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.997803"
                                 y3="-1.546733"
                                 z3="-1.167828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.363556"
                                 y3="-0.451864"
                                 z3="-0.282119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.556465"
                                 y3="0.976864"
                                 z3="0.045253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.221635"
                                 y3="0.672807"
                                 z3="-0.339711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.728849"
                                 y3="2.132012"
                                 z3="-0.004084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.713361"
                                 y3="0.492491"
                                 z3="-0.604352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.661714"
                                 y3="1.958913"
                                 z3="-0.194026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.333234"
                                 y3="3.518487"
                                 z3="0.152987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.628281"
                                 y3="-1.034557"
                                 z3="-0.391071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-3.309797"
                                 y3="-0.45656"
                                 z3="1.591587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.823637"
                                 y3="-3.771375"
                                 z3="-0.122765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.373952"
                                 y3="-3.032404"
                                 z3="0.612032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.619729"
                                 y3="-2.962396"
                                 z3="-1.163152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.929359"
                                 y3="-1.731131"
                                 z3="2.182461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.318518"
                                 y3="-2.550302"
                                 z3="1.402793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.285802"
                                 y3="-0.762178"
                                 z3="1.523436">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.648031"
                                 y3="-2.441202"
                                 z3="-1.120092">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.498955"
                                 y3="-1.536803"
                                 z3="-2.155034">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="3.631021"
                                 y3="-0.649144"
                                 z3="-1.086189">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-0.832277"
                                 y3="-1.435033"
                                 z3="-0.376746">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-3.244476"
                                 y3="1.45417"
                                 z3="-0.376073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="-2.874025"
                                 y3="0.29694"
                                 z3="-1.684597">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.309754"
                                 y3="2.84449"
                                 z3="-0.225801">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.835575"
                                 y3="3.653299"
                                 z3="1.133355">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.071589"
                                 y3="3.751347"
                                 z3="-0.642265">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="0.548562"
                                 y3="4.290399"
                                 z3="0.090896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="3.184933"
                                 y3="2.087317"
                                 z3="0.310326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.408058"
                                 y3="-0.241629"
                                 z3="-0.253564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.980739"
                                 y3="-1.945926"
                                 z3="0.12486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.556995"
                                 y3="-1.258214"
                                 z3="-1.471021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.66028"
                                 y3="-1.37918"
                                 z3="2.088347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.971957"
                                 y3="0.386734"
                                 z3="1.916745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.286378"
                                 y3="-0.242973"
                                 z3="1.943609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                        </bondArray>
                        <formula concise="C14H23NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.15589999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H23NO/c1-10-7-11(9-15(5)6)8-12(13(10)16)14(2,3)4/h7-8,16H,9H2,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,5,6,7,15,16,13,8,12,11,10,4,9,3,2,1/E:(2,3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:39ONCC3CCCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s4;s8;s9;s2s10;s10s11;s11;s2;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s12;s12;s13;s14;s14;s14;s1;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 6.504873 0.000000 2.919559 5.331107 0.000000 2.441402 4.352473 1.548637 0.000000 4.451627 4.985044 1.551982 2.569218 0.000000 3.017220 6.175374 1.559595 2.544206 2.512169 0.000000 3.022316 6.493432 1.559563 2.543029 2.512528 2.552122 0.000000 3.710657 2.973722 2.588837 1.415632 2.879942 3.650591 3.644442 0.000000 1.418160 5.125248 2.605003 1.428109 3.918164 3.146378 3.149217 2.415558 0.000000 4.239238 2.511132 3.908173 2.488357 4.290444 4.840577 4.838987 1.415804 2.821079 0.000000 2.452348 4.901336 3.923071 2.498036 5.062679 4.469176 4.476117 2.819055 1.421882 2.458924 0.000000 5.764082 1.482239 5.137326 3.875233 5.152259 6.116837 6.090430 2.552885 4.346034 1.525712 3.859683 0.000000 3.734250 3.728146 4.412295 2.863693 5.189960 5.154215 5.160417 2.430741 2.437619 1.410249 1.414109 2.554998 0.000000 2.888686 6.236171 5.156082 3.883295 6.441900 5.479469 5.492886 4.339597 2.553680 3.855905 1.520614 5.109319 2.555877 0.000000 7.909102 1.474753 6.605546 5.712576 6.061366 7.527018 7.682632 4.305726 6.518226 3.810901 6.235042 2.458512 4.973263 7.521028 0.000000 6.600775 1.476027 5.611748 4.658230 5.376345 6.099321 6.970557 3.491580 5.303429 3.060360 5.055445 2.465478 4.004406 6.279196 2.450187 0.000000 5.041185 6.004592 2.178530 3.515399 1.105627 2.715869 2.723941 3.978487 4.758717 5.391800 6.005217 6.244745 6.246459 7.311540 7.013516 6.346585 0.000000 4.909654 4.405033 2.217470 2.853219 1.105743 2.775151 3.501387 2.828888 4.218271 4.144912 5.213132 4.841072 5.160966 6.636649 5.479046 4.600489 1.785383 0.000000 4.913539 4.730638 2.217226 2.859732 1.105708 3.500740 2.767555 2.836519 4.225576 4.157329 5.225738 4.833012 5.176928 6.651553 5.643960 5.413777 1.785005 1.793484 0.000000 3.606383 5.722277 2.207004 2.804647 2.762489 1.106200 3.521365 3.601130 3.469863 4.697769 4.598487 5.853689 5.096839 5.659737 7.078907 5.424243 3.080234 2.564927 3.797930 0.000000 3.875906 7.003590 2.196491 3.506163 2.726258 1.106786 2.778147 4.560706 4.169970 5.834187 5.532608 7.047750 6.222949 6.506425 8.286558 6.953700 2.460288 3.086777 3.746646 1.791280 0.000000 2.310203 6.734537 2.210685 2.798665 3.489521 1.101409 2.818044 4.083398 2.863548 5.084043 4.153031 6.487807 5.092828 4.900485 8.146916 6.603027 3.728696 3.803085 4.377974 1.792519 1.792487 0.000000 3.881855 7.283983 2.197119 3.505760 2.725764 2.780421 1.106864 4.555490 4.173231 5.832640 5.539078 7.024233 6.228363 6.518965 8.426592 7.726795 2.468285 3.750915 3.073126 3.790104 2.546651 3.152550 0.000000 3.610546 6.296454 2.206670 2.800648 2.764641 3.521209 1.106130 3.588715 3.471034 4.692607 4.606524 5.804386 5.104450 5.678188 7.359437 6.996120 3.095074 3.795934 2.558835 4.379049 3.789063 3.840614 1.791485 0.000000 2.317820 7.038522 2.210736 2.799010 3.489832 2.816666 1.101497 4.079472 2.868422 5.084589 4.162737 6.464262 5.101517 4.917776 8.297457 7.441943 3.734053 4.378627 3.798017 3.840628 3.147554 2.634786 1.792460 1.792189 0.000000 4.612944 2.639157 2.802529 2.180657 2.464357 3.911732 3.912519 1.093286 3.420734 2.143819 3.911496 2.702893 3.403138 5.432073 3.817097 3.312076 3.546390 2.232546 2.249355 3.776751 4.651847 4.584976 4.651677 3.777536 4.587151 0.000000 6.236614 2.168027 6.029273 4.651170 6.184177 6.901228 6.971251 3.455646 4.842971 2.168810 4.047858 1.122060 2.637910 5.049429 2.847614 2.743509 7.283972 5.847967 5.920949 6.592481 7.891327 7.152962 7.951989 6.715476 7.225001 3.763801 0.000000 6.192337 2.091565 5.437168 4.271357 5.346812 6.616530 6.176127 2.971549 4.804572 2.163420 4.378620 1.109497 3.142973 5.608575 2.554116 3.389844 6.407693 5.187329 4.806401 6.491510 7.482402 7.025431 7.096005 5.696739 6.600665 2.979755 1.785680 0.000000 4.618837 4.041031 5.510069 3.961482 6.252339 6.211911 6.222966 3.429929 3.431720 2.176453 2.170871 2.765016 1.097822 2.753750 5.107538 4.266146 7.321095 6.170471 6.190433 6.101466 7.292256 6.098116 7.301912 6.117510 6.112037 4.308722 2.387200 3.326416 0.000000 2.902806 6.778686 5.378136 4.257055 6.732566 5.380173 5.804011 4.867454 2.902614 4.516612 2.198392 5.805441 3.296868 1.109794 8.129040 6.601194 7.530190 6.863435 7.107717 5.486484 6.384072 4.663878 6.745810 6.179865 5.163430 5.940451 5.737722 6.433221 3.520592 0.000000 2.903848 6.990763 5.387403 4.262925 6.744321 5.798230 5.404049 4.870998 2.904443 4.518215 2.198288 5.789415 3.299194 1.109872 8.237489 7.187203 7.544714 7.104541 6.888655 6.169026 6.741504 5.151358 6.407898 5.516851 4.689693 5.949914 5.797277 6.121967 3.525522 1.793919 0.000000 3.975277 6.266497 6.052707 4.665053 7.230602 6.439866 6.454090 4.843569 3.463735 4.050431 2.167985 5.054465 2.642305 1.102458 7.442255 6.298621 8.164782 7.343399 7.360757 6.522275 7.495927 5.922262 7.509171 6.542516 5.940215 5.908128 4.759138 5.551054 2.375771 1.774548 1.774179 0.000000 0.989198 7.044374 3.903572 3.271452 5.426660 3.923821 3.927630 4.403432 1.988788 4.673460 2.476531 6.178186 3.881694 2.345590 8.443007 7.091858 6.030337 5.848434 5.852436 4.434175 4.766428 3.098618 4.771587 4.436532 3.104427 5.386743 6.496870 6.625416 4.589439 2.224959 2.217197 3.442698 0.000000 8.487071 2.179893 7.478582 6.445505 7.063856 8.354244 8.555564 5.048961 7.076623 4.285995 6.584682 2.814849 5.231989 7.729733 1.120578 2.802406 8.048206 6.478373 6.675638 7.873406 9.177505 8.888864 9.359579 8.234920 9.086488 4.730450 2.751696 2.959600 5.130400 8.340517 8.487642 7.492614 8.920844 0.000000 8.509558 2.118756 6.933683 6.227904 6.195722 7.750864 8.092437 4.869931 7.161290 4.604829 7.017521 3.408611 5.831246 8.350261 1.104991 2.676107 7.049335 5.485480 5.835875 7.213135 8.418792 8.467171 8.732175 7.830142 8.792650 4.209793 3.850480 3.569709 6.045427 8.878655 9.098501 8.334631 9.109317 1.797340 0.000000 8.063535 2.121429 6.668276 5.832183 6.061962 7.767963 7.566383 4.432676 6.683491 4.016632 6.448696 2.686088 5.210934 7.755583 1.105167 3.402605 6.989008 5.639246 5.458708 7.459515 8.482452 8.409655 8.297292 7.094499 8.219651 3.886158 3.206032 2.301414 5.378413 8.471758 8.349889 7.700221 8.619932 1.799987 1.788671 0.000000 7.310994 2.120150 5.990732 5.275991 5.520300 6.373760 7.413557 4.165022 6.077796 4.006633 5.997599 3.413273 5.034232 7.257269 2.683897 1.104915 6.378476 4.603008 5.603329 5.601499 7.109509 6.996276 8.051917 7.481130 7.985843 3.751986 3.778112 4.202699 5.359071 7.512807 8.162896 7.338140 7.876224 3.135809 2.433124 3.672578 0.000000 7.164290 2.174378 6.532795 5.441689 6.429410 6.967540 7.863234 4.307993 5.866361 3.568992 5.369651 2.819783 4.229044 6.408103 2.788699 1.120415 7.418786 5.681523 6.464211 6.275467 7.876633 7.358652 8.676625 7.883659 8.239898 4.293777 2.631665 3.766057 4.209323 6.709067 7.375202 6.245592 7.529518 2.677213 3.109629 3.811178 1.801400 0.000000 5.678347 2.119741 4.855967 3.893327 4.830156 5.183043 6.269242 2.948685 4.456366 2.680649 4.304144 2.686136 3.472365 5.518741 3.400271 1.103143 5.797564 4.078158 5.049028 4.477064 6.085318 5.612068 7.031051 6.432129 6.660349 2.986546 3.029714 3.714931 3.897764 5.729567 6.452380 5.658701 6.167099 3.817389 3.669806 4.224466 1.788721 1.799564 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6767057 0.3492876 0.2578268</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= 203 203 203 203 203 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 10153 NPrTT= 50491 LenC2= 9366 LenP2D= 30392.</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= 206 RedAO= T EigKep= 3.72D-04 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 202 202 203 203 203 MxSgAt= 39 MxSgA2= 39.</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">-675.935316536199</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.061233433933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125916897734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.306931563444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.245698129511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.310466831172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003535267728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.321762047631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011295216459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.322364558685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000602511054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.322378597003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014038318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.322382846647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004249644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.322439756978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056910332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.322439901407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.322440072701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000171294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.322440269312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000196611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.322440281294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.322440281512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.322440281544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.322440281581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</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">-676.322440282</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.733532698847e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.885631632519e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.379753176864e+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=231886357.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148408 IEndB=      148408 NGot=   939524096 MDV=   712072508</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072508 LenY=   712029631</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=  21321 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">-2.35643576e-01 1.00948204e+00 1.21732462e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">8 7 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">0.021764227 0.009622757 0.004408820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013625294 0.013060147 -0.001405430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000084976 -0.002871700 -0.000471054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001719289 -0.004186916 0.000347497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001565326 0.001600579 0.000391686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005933593 0.004673688 0.004459908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007198933 0.005147461 -0.001568721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006215293 -0.005906349 -0.002609984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009213613 -0.002557911 -0.001857016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011500958 0.003304832 -0.002092288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002222959 0.000005503 -0.000571339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000424125 -0.013425905 -0.003731303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000118749 -0.001886818 -0.000462836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003232722 0.007330546 0.001225807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012106192 -0.013688882 0.000447799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011772232 -0.012864110 -0.003823557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006381436 -0.003423360 0.000833189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005029980 -0.000842121 0.004818533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003235305 -0.000020331 -0.006705583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006493293 -0.001764133 0.005007146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004296176 -0.008208609 -0.000847785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000673599 0.000960874 0.000006134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003990724 -0.008392385 0.001019550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004527584 -0.000845519 -0.007016357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000523201 0.000820455 0.000365327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000143966 0.001001234 0.000475555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001978965 0.003279232 0.002433240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002911498 -0.000854376 0.004316014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003711655 0.004551405 -0.000115736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004451135 0.002411970 0.005421218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005809063 0.003060656 -0.003319644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002433818 0.000063615 -0.000385425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000072649 0.002732992 0.000212306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004839887 0.010044981 0.001521828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001227639 -0.000883071 0.001915458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000176111 0.000538820 -0.002882499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002134513 -0.001795045 0.000980087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007027918 0.009411567 -0.000516182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000282216 0.000794227 -0.000224362</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.021764227</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005352123</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">-676.329593105844</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.329632024349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038918505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.329631661561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000362788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.329823311339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000191649778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.329823601822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000290483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.329823576754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000025068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.329823789382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000212628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.329823792086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.329823792302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.329823792323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.329823792358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</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">-676.329823792</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">6.727466046279e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.860242276708e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.367381477338e+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=231886357.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148408 IEndB=      148408 NGot=   939524096 MDV=   712072508</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072508 LenY=   712029631</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=  21321 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="206">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="206">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="206">-18.784609 -13.984925 -9.953120 -9.916467 -9.909563 -9.906418 -9.906376 -9.904928 -9.900942 -9.900822 -9.895791 -9.893933 -9.883521 -9.868834 -9.861968 -9.861894 -0.961189 -0.831405 -0.771328 -0.729194 -0.697481 -0.668090 -0.630028 -0.625008 -0.616560 -0.595852 -0.595612 -0.544304 -0.541526 -0.510481 -0.477871 -0.470187 -0.431219 -0.415653 -0.410888 -0.400078 -0.391627 -0.387047 -0.373142 -0.371843 -0.365957 -0.362587 -0.348664 -0.344068 -0.339094 -0.332304 -0.324951 -0.321041 -0.315268 -0.313393 -0.311624 -0.308963 -0.297739 -0.291881 -0.275901 -0.267841 -0.264625 -0.257779 -0.206505 -0.181696 -0.156422 -0.024032 -0.018612 0.033076 0.079398 0.093583 0.100151 0.101747 0.104514 0.114092 0.116946 0.122897 0.127853 0.134713 0.143309 0.144622 0.145912 0.151253 0.159596 0.163707 0.167451 0.173867 0.177542 0.179137 0.180574 0.185945 0.189768 0.190308 0.198382 0.205470 0.209521 0.214651 0.221495 0.226209 0.234511 0.244681 0.245640 0.251126 0.258074 0.260301 0.273442 0.274807 0.293116 0.300550 0.306721 0.310371 0.315517 0.317471 0.320272 0.329581 0.343363 0.344384 0.349341 0.365786 0.367361 0.371413 0.381416 0.385485 0.391059 0.404577 0.408028 0.417205 0.420646 0.422633 0.447349 0.454094 0.461370 0.475545 0.481494 0.490264 0.509003 0.520275 0.534571 0.537607 0.558430 0.570721 0.583161 0.606001 0.612691 0.652599 0.660955 0.664467 0.691362 0.699635 0.742295 0.765796 0.775706 0.788331 0.812152 0.847307 0.852348 0.888351 0.906375 0.932507 0.942597 0.967622 0.975007 0.981045 0.998077 1.008295 1.014603 1.034909 1.058901 1.061441 1.075175 1.082179 1.092724 1.107166 1.108694 1.134851 1.143264 1.147851 1.156092 1.171657 1.174443 1.190294 1.193024 1.203275 1.227408 1.256386 1.277203 1.280668 1.309568 1.329025 1.361595 1.377362 1.422805 1.505210 1.532346 1.757909 22.345738 22.539135 22.569354 22.591091 22.602317 22.624872 22.648336 22.656056 22.662358 22.670224 22.715057 22.733034 22.763606 22.834979 31.525158 41.541167</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="206">29.116686 22.050140 15.955105 15.957455 15.954589 15.957759 15.960681 15.956016 15.957674 15.954557 15.954253 15.953827 15.952538 15.956079 15.956349 15.956461 2.562458 1.743404 1.538798 1.385671 1.539027 1.534896 1.421778 1.499376 1.555156 1.418009 1.332200 1.436771 1.606552 1.608302 1.419530 1.430596 1.232747 1.186116 1.224840 1.139967 1.089866 0.957551 1.196687 0.973401 1.299081 1.143062 1.150889 1.187473 1.097493 1.181460 1.431596 1.251871 1.168165 1.455211 1.236358 1.451035 1.085386 1.537322 1.370334 1.319763 1.438971 1.515023 1.197094 1.617589 1.654259 1.432249 1.599956 1.474222 1.211490 1.207851 1.401053 1.256569 1.098202 1.449632 1.189686 1.190349 1.158862 1.121393 0.970073 1.143256 1.546646 1.219850 1.331369 1.157144 1.057616 1.130732 1.004811 1.022489 1.238377 1.264135 0.986840 1.213477 1.398857 1.168276 1.499470 1.325382 1.326859 1.224994 1.622534 1.348284 1.410514 1.406929 1.518769 1.521778 1.464919 1.373973 1.632022 1.303801 1.452345 1.172183 1.140820 1.234415 1.516053 1.642691 1.773216 1.872605 1.498094 2.008539 1.751781 1.956161 2.317176 2.005181 1.957645 0.991365 1.986562 2.340169 2.286325 2.070550 2.129934 1.947571 2.059017 2.605068 2.387537 2.211911 1.793173 1.946832 1.944309 1.910072 1.633050 2.184810 1.898049 2.789747 2.094197 3.295804 2.030332 2.363693 2.193373 2.043895 2.464962 2.493305 2.539040 2.285996 2.337057 2.907389 2.996885 2.823130 2.951430 2.856883 2.988504 3.061853 2.849769 3.132799 2.810813 2.760443 2.920815 2.622322 2.583594 2.699072 2.796998 2.771961 2.671096 2.664164 2.731647 2.606145 2.687796 2.697773 2.685358 2.721818 2.692286 2.886628 2.671659 2.845526 3.041582 2.576860 2.715747 2.580175 2.724223 2.817546 3.018835 3.278676 3.162756 3.648964 3.031959 5.073943 57.409130 57.389473 57.413252 57.405442 57.397338 57.397983 57.403384 57.398244 57.397903 57.395404 57.399673 57.389528 57.398239 57.387338 80.072802 105.845027</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.727466046279D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2777.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jan  3 11:12:07 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O N 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="39">-0.444536 -0.096095 0.199597 0.349710 -0.772586 -0.760117 -0.759992 -0.546184 -0.027801 0.503044 0.370412 -0.541350 -0.715632 -0.894222 -0.624815 -0.635051 0.222434 0.222609 0.218994 0.214575 0.207840 0.267277 0.207336 0.214880 0.267356 0.289413 0.194891 0.217322 0.249542 0.232479 0.232759 0.253729 0.366619 0.194046 0.225871 0.227971 0.222241 0.193409 0.252024</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-9.90642 -9.90638 -9.90493 -9.90094 -9.90082 -9.89579 -9.89393 -9.88352 -9.86883 -9.86197 -9.86189 -0.96119 -0.83141 -0.77133 -0.72919 -0.69748 -0.66809 -0.63003 -0.62501 -0.61656 -0.59585 -0.59561 -0.54430 -0.54153 -0.51048 -0.47787 -0.47019 -0.43122 -0.41565 -0.41089 -0.40008 -0.39163 -0.38705 -0.37314 -0.37184 -0.36596 -0.36259 -0.34866 -0.34407 -0.33909 -0.33230 -0.32495 -0.32104 -0.31527 -0.31339 -0.31162 -0.30896 -0.29774 -0.29188 -0.27590 -0.26784 -0.26462 -0.25778 -0.20650 -0.18170 -0.15642</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="145">-0.02403 -0.01861 0.03308 0.07940 0.09358 0.10015 0.10175 0.10451 0.11409 0.11695 0.12290 0.12785 0.13471 0.14331 0.14462 0.14591 0.15125 0.15960 0.16371 0.16745 0.17387 0.17754 0.17914 0.18057 0.18595 0.18977 0.19031 0.19838 0.20547 0.20952 0.21465 0.22150 0.22621 0.23451 0.24468 0.24564 0.25113 0.25807 0.26030 0.27344 0.27481 0.29312 0.30055 0.30672 0.31037 0.31552 0.31747 0.32027 0.32958 0.34336 0.34438 0.34934 0.36579 0.36736 0.37141 0.38142 0.38549 0.39106 0.40458 0.40803 0.41721 0.42065 0.42263 0.44735 0.45409 0.46137 0.47555 0.48149 0.49026 0.50900 0.52028 0.53457 0.53761 0.55843 0.57072 0.58316 0.60600 0.61269 0.65260 0.66096 0.66447 0.69136 0.69964 0.74230 0.76580 0.77571 0.78833 0.81215 0.84731 0.85235 0.88835 0.90637 0.93251 0.94260 0.96762 0.97501 0.98105 0.99808 1.00830 1.01460 1.03491 1.05890 1.06144 1.07518 1.08218 1.09272 1.10717 1.10869 1.13485 1.14326 1.14785 1.15609 1.17166 1.17444 1.19029 1.19302 1.20327 1.22741 1.25639 1.27720 1.28067 1.30957 1.32902 1.36160 1.37736 1.42280 1.50521 1.53235 1.75791 22.34574 22.53914 22.56935 22.59109 22.60232 22.62487 22.64834 22.65606 22.66236 22.67022 22.71506 22.73303 22.76361 22.83498 31.52516 41.54117</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="206">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <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>
                        </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="206">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="206">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  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  H  1S|2S|18  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="206">1.13230 0.85944 0.94502 0.90573 1.05180 1.09793 1.30644 0.31324 0.30197 0.53322 1.15940 0.83095 0.83344 0.72078 1.01141 1.09291 0.90544 0.20419 0.29044 0.04348 1.17440 0.81395 0.72447 0.52331 0.85661 0.84340 0.85859 0.01028 0.02850 0.00144 1.17439 0.81383 0.75008 0.43516 0.91734 0.88774 0.77741 -0.16383 -0.18254 0.22886 1.17427 0.81421 0.72454 0.71535 0.90792 0.87585 0.91622 0.20194 0.18950 0.23181 1.17427 0.81425 0.72391 0.71123 0.90613 0.93136 0.86262 0.22205 0.23399 0.15180 1.17427 0.81426 0.72395 0.71109 0.88962 0.93157 0.87889 0.19817 0.23216 0.17661 1.17434 0.81380 0.74419 0.63014 0.91245 0.94985 0.76308 0.09112 0.22439 0.25043 1.17443 0.81373 0.76077 0.45159 0.74066 0.96170 0.82807 0.04936 0.04810 0.20575 1.17436 0.81392 0.75149 0.39407 0.89343 0.92051 0.78111 -0.15457 -0.28830 0.21695 1.17432 0.81396 0.74482 0.38846 0.91495 0.87893 0.81052 -0.13821 -0.17054 0.23512 1.17432 0.81410 0.72795 0.69063 0.87865 0.85682 0.90243 0.11635 0.17382 0.18332 1.17437 0.81394 0.74700 0.58446 0.91067 0.93012 0.78033 0.22317 0.26270 0.25940 1.17419 0.81431 0.71800 0.75389 0.92733 0.88698 0.91749 0.29479 0.18581 0.21395 1.17430 0.81433 0.73466 0.68273 0.82057 0.92558 0.92687 0.11630 0.20785 0.21069 1.17429 0.81435 0.73299 0.69352 0.95145 0.93265 0.79233 0.22528 0.22184 0.08684 0.51170 0.27292 0.51180 0.26983 0.51204 0.27125 0.51124 0.27985 0.51164 0.28808 0.50925 0.22802 0.51158 0.28850 0.51122 0.27903 0.50927 0.22868 0.51432 0.19623 0.51202 0.29964 0.51322 0.26800 0.51709 0.24193 0.50731 0.26049 0.50736 0.26109 0.51026 0.23782 0.48426 0.14924 0.50910 0.30586 0.51319 0.26422 0.51358 0.26127 0.51365 0.26684 0.50863 0.30688 0.51218 0.23776</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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O N 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="39">-0.447085 -0.092421 0.165052 0.361554 -0.751610 -0.731595 -0.730576 -0.553815 -0.034152 0.497034 0.347681 -0.518407 -0.686169 -0.886743 -0.613893 -0.625529 0.215380 0.218369 0.216710 0.208916 0.200283 0.262730 0.199922 0.209759 0.262044 0.289450 0.188342 0.218784 0.240985 0.232202 0.231552 0.251922 0.366499 0.185041 0.222587 0.225149 0.219507 0.184488 0.250052</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">-3.39108345e-01 8.78600876e-01 8.32558978e-02</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">-0.8619 2.2332 0.2116</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4031</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.0947 0.7698 0.5799</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.5293 4.7459 -6.2752 5.0947 0.7698 0.5799</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-20.9620 42.5748 -10.2864 22.1538 18.5103 -2.5330 -5.7461 0.2136 0.2950 4.0762</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3678.2747 -1837.2871 -476.0936 91.2080 30.6900 32.9026 1.4916 27.0773 5.0338 -858.2206 -705.3187 -406.2182 0.6144 8.9722 19.8238</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">-676.3298238</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.378E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.797E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.1370064,3.5284477,-4.665454,3.7877622,0.5723602,0.4311402</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H23N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3391083 0.8786009 0.0832559</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="2.95327575"
                        y3="1.12835142"
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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"
                        x3="-3.30184512"
                        y3="-0.65347691"
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                        id="a39"
                        x3="-2.28637775"
                        y3="-0.2429731"
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                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
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                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
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                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H23NO/c1-10-7-11(9-15(5)6)8-12(13(10)16)14(2,3)4/h7-8,16H,9H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,5,6,7,15,16,13,8,12,11,10,4,9,3,2,1/E:(2,3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:39ONCC3CCCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s4;s8;s9;s2s10;s10s11;s11;s2;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s12;s12;s13;s14;s14;s14;s1;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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            </molecule>
         </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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000231476</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H23NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        z3="0.31033"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.40806"
                        y3="-0.24163"
                        z3="-0.25356"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.98074"
                        y3="-1.94593"
                        z3="0.12486"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.5570"
                        y3="-1.25821"
                        z3="-1.47102"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.66028"
                        y3="-1.37918"
                        z3="2.08835"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.97196"
                        y3="0.38673"
                        z3="1.91675"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.28638"
                        y3="-0.24297"
                        z3="1.94361"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
               </bondArray>
               <formula concise="C14H23NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.15589999999992</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/C14H23NO/c1-10-7-11(9-15(5)6)8-12(13(10)16)14(2,3)4/h7-8,16H,9H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,5,6,7,15,16,13,8,12,11,10,4,9,3,2,1/E:(2,3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:39ONCC3CCCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s4;s8;s9;s2s10;s10s11;s11;s2;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s12;s12;s13;s14;s14;s14;s1;s15;s15;s15;s16;s16;s16;/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-21399.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=000231476-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000231476</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 14 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="39">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 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="39">0 2 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="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000176 0.000049 0.016262 0.002633</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">-9.874462e-07</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">1143.7843825749</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">476</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">61</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">61</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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="2.953276"
                                 y3="1.128351"
                                 z3="0.237994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.301845"
                                 y3="-0.653477"
                                 z3="0.128776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.942708"
                                 y3="-1.598506"
                                 z3="-0.020514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.034427"
                                 y3="-0.345907"
                                 z3="-0.086084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.131479"
                                 y3="-2.911411"
                                 z3="-0.184324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.665621"
                                 y3="-1.657619"
                                 z3="1.360152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.997803"
                                 y3="-1.546733"
                                 z3="-1.167828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.363556"
                                 y3="-0.451864"
                                 z3="-0.282119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.556465"
                                 y3="0.976864"
                                 z3="0.045253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.221635"
                                 y3="0.672807"
                                 z3="-0.339711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.728849"
                                 y3="2.132012"
                                 z3="-0.004084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.713361"
                                 y3="0.492491"
                                 z3="-0.604352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.661714"
                                 y3="1.958913"
                                 z3="-0.194026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.333234"
                                 y3="3.518487"
                                 z3="0.152987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.628281"
                                 y3="-1.034557"
                                 z3="-0.391071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.309797"
                                 y3="-0.45656"
                                 z3="1.591587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.823637"
                                 y3="-3.771375"
                                 z3="-0.122765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.373952"
                                 y3="-3.032404"
                                 z3="0.612032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.619729"
                                 y3="-2.962396"
                                 z3="-1.163152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.929359"
                                 y3="-1.731131"
                                 z3="2.182461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.318518"
                                 y3="-2.550302"
                                 z3="1.402793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.285802"
                                 y3="-0.762178"
                                 z3="1.523436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.648031"
                                 y3="-2.441202"
                                 z3="-1.120092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.498955"
                                 y3="-1.536803"
                                 z3="-2.155034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.631021"
                                 y3="-0.649144"
                                 z3="-1.086189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.832277"
                                 y3="-1.435033"
                                 z3="-0.376746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.244476"
                                 y3="1.45417"
                                 z3="-0.376073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.874025"
                                 y3="0.29694"
                                 z3="-1.684597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.309754"
                                 y3="2.84449"
                                 z3="-0.225801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.835575"
                                 y3="3.653299"
                                 z3="1.133355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.071589"
                                 y3="3.751347"
                                 z3="-0.642265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.548562"
                                 y3="4.290399"
                                 z3="0.090896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.184933"
                                 y3="2.087317"
                                 z3="0.310326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.408058"
                                 y3="-0.241629"
                                 z3="-0.253564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.980739"
                                 y3="-1.945926"
                                 z3="0.12486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.556995"
                                 y3="-1.258214"
                                 z3="-1.471021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.66028"
                                 y3="-1.37918"
                                 z3="2.088347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.971957"
                                 y3="0.386734"
                                 z3="1.916745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.286378"
                                 y3="-0.242973"
                                 z3="1.943609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                        </bondArray>
                        <formula concise="C14H23NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.15589999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H23NO/c1-10-7-11(9-15(5)6)8-12(13(10)16)14(2,3)4/h7-8,16H,9H2,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,5,6,7,15,16,13,8,12,11,10,4,9,3,2,1/E:(2,3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:39ONCC3CCCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s4;s8;s9;s2s10;s10s11;s11;s2;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s12;s12;s13;s14;s14;s14;s1;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 6.504873 0.000000 2.919559 5.331107 0.000000 2.441402 4.352473 1.548637 0.000000 4.451626 4.985044 1.551981 2.569218 0.000000 3.017219 6.175374 1.559595 2.544205 2.512169 0.000000 3.022316 6.493432 1.559563 2.543029 2.512527 2.552121 0.000000 3.710656 2.973722 2.588837 1.415632 2.879942 3.650591 3.644441 0.000000 1.418160 5.125248 2.605003 1.428109 3.918163 3.146377 3.149216 2.415557 0.000000 4.239239 2.511132 3.908173 2.488357 4.290444 4.840576 4.838987 1.415804 2.821079 0.000000 2.452348 4.901336 3.923071 2.498036 5.062678 4.469175 4.476116 2.819054 1.421882 2.458925 0.000000 5.764082 1.482239 5.137326 3.875233 5.152258 6.116837 6.090430 2.552885 4.346035 1.525711 3.859684 0.000000 3.734251 3.728146 4.412295 2.863694 5.189961 5.154215 5.160418 2.430742 2.437620 1.410250 1.414110 2.554998 0.000000 2.888687 6.236171 5.156082 3.883295 6.441900 5.479469 5.492886 4.339597 2.553681 3.855905 1.520614 5.109319 2.555877 0.000000 7.909102 1.474753 6.605547 5.712575 6.061366 7.527018 7.682632 4.305727 6.518226 3.810901 6.235043 2.458512 4.973263 7.521029 0.000000 6.600776 1.476027 5.611748 4.658230 5.376345 6.099322 6.970557 3.491580 5.303429 3.060360 5.055446 2.465478 4.004406 6.279196 2.450186 0.000000 5.041185 6.004592 2.178530 3.515399 1.105627 2.715869 2.723941 3.978487 4.758717 5.391799 6.005216 6.244744 6.246459 7.311540 7.013516 6.346585 0.000000 4.909654 4.405033 2.217470 2.853219 1.105744 2.775151 3.501387 2.828889 4.218270 4.144913 5.213132 4.841072 5.160967 6.636650 5.479046 4.600490 1.785383 0.000000 4.913539 4.730637 2.217226 2.859732 1.105709 3.500740 2.767555 2.836519 4.225575 4.157328 5.225738 4.833011 5.176928 6.651553 5.643960 5.413776 1.785006 1.793484 0.000000 3.606383 5.722277 2.207004 2.804647 2.762489 1.106200 3.521365 3.601130 3.469862 4.697769 4.598486 5.853689 5.096840 5.659737 7.078907 5.424244 3.080234 2.564927 3.797930 0.000000 3.875906 7.003590 2.196491 3.506164 2.726257 1.106786 2.778147 4.560706 4.169969 5.834187 5.532608 7.047750 6.222949 6.506425 8.286558 6.953701 2.460288 3.086777 3.746646 1.791281 0.000000 2.310202 6.734537 2.210685 2.798665 3.489521 1.101409 2.818044 4.083398 2.863546 5.084042 4.153030 6.487806 5.092828 4.900484 8.146916 6.603028 3.728696 3.803085 4.377974 1.792518 1.792488 0.000000 3.881854 7.283983 2.197120 3.505761 2.725765 2.780421 1.106865 4.555491 4.173230 5.832640 5.539078 7.024233 6.228364 6.518965 8.426593 7.726796 2.468286 3.750915 3.073127 3.790104 2.546651 3.152550 0.000000 3.610545 6.296454 2.206670 2.800648 2.764640 3.521208 1.106130 3.588715 3.471033 4.692607 4.606524 5.804385 5.104450 5.678188 7.359437 6.996120 3.095074 3.795934 2.558835 4.379049 3.789063 3.840614 1.791485 0.000000 2.317820 7.038522 2.210736 2.799011 3.489831 2.816665 1.101497 4.079472 2.868422 5.084590 4.162737 6.464262 5.101518 4.917777 8.297458 7.441944 3.734053 4.378628 3.798018 3.840628 3.147553 2.634786 1.792459 1.792189 0.000000 4.612944 2.639157 2.802529 2.180657 2.464357 3.911732 3.912518 1.093286 3.420734 2.143819 3.911496 2.702893 3.403138 5.432073 3.817097 3.312076 3.546390 2.232547 2.249354 3.776751 4.651847 4.584975 4.651677 3.777535 4.587152 0.000000 6.236615 2.168027 6.029273 4.651170 6.184177 6.901228 6.971251 3.455647 4.842971 2.168810 4.047858 1.122061 2.637909 5.049429 2.847614 2.743509 7.283972 5.847967 5.920948 6.592481 7.891328 7.152962 7.951990 6.715476 7.225002 3.763801 0.000000 6.192337 2.091565 5.437169 4.271357 5.346812 6.616530 6.176127 2.971550 4.804573 2.163420 4.378620 1.109496 3.142972 5.608575 2.554116 3.389844 6.407693 5.187330 4.806401 6.491510 7.482403 7.025431 7.096006 5.696739 6.600666 2.979755 1.785679 0.000000 4.618838 4.041030 5.510069 3.961482 6.252338 6.211911 6.222966 3.429929 3.431721 2.176453 2.170872 2.765016 1.097822 2.753750 5.107538 4.266146 7.321095 6.170471 6.190433 6.101466 7.292256 6.098116 7.301913 6.117510 6.112038 4.308722 2.387199 3.326416 0.000000 2.902807 6.778686 5.378136 4.257055 6.732566 5.380173 5.804012 4.867454 2.902615 4.516613 2.198391 5.805442 3.296868 1.109794 8.129041 6.601195 7.530190 6.863435 7.107717 5.486484 6.384073 4.663878 6.745811 6.179865 5.163431 5.940451 5.737722 6.433221 3.520592 0.000000 2.903848 6.990763 5.387403 4.262925 6.744321 5.798229 5.404049 4.870998 2.904443 4.518216 2.198288 5.789415 3.299194 1.109873 8.237490 7.187203 7.544714 7.104542 6.888655 6.169025 6.741504 5.151357 6.407898 5.516851 4.689693 5.949914 5.797278 6.121967 3.525523 1.793918 0.000000 3.975278 6.266497 6.052707 4.665053 7.230602 6.439866 6.454090 4.843569 3.463736 4.050431 2.167985 5.054465 2.642305 1.102458 7.442254 6.298621 8.164782 7.343399 7.360757 6.522275 7.495927 5.922262 7.509171 6.542516 5.940216 5.908128 4.759138 5.551053 2.375771 1.774548 1.774180 0.000000 0.989198 7.044374 3.903571 3.271452 5.426660 3.923820 3.927630 4.403431 1.988788 4.673460 2.476530 6.178186 3.881694 2.345590 8.443007 7.091859 6.030337 5.848434 5.852436 4.434174 4.766428 3.098618 4.771587 4.436531 3.104427 5.386742 6.496870 6.625416 4.589439 2.224959 2.217196 3.442698 0.000000 8.487071 2.179894 7.478582 6.445505 7.063857 8.354244 8.555564 5.048962 7.076623 4.285995 6.584682 2.814849 5.231989 7.729733 1.120578 2.802406 8.048206 6.478373 6.675638 7.873406 9.177506 8.888864 9.359580 8.234921 9.086489 4.730450 2.751696 2.959601 5.130399 8.340517 8.487642 7.492613 8.920844 0.000000 8.509558 2.118755 6.933682 6.227903 6.195722 7.750864 8.092437 4.869931 7.161290 4.604829 7.017521 3.408611 5.831246 8.350261 1.104991 2.676107 7.049334 5.485480 5.835874 7.213135 8.418791 8.467170 8.732175 7.830142 8.792650 4.209793 3.850480 3.569710 6.045426 8.878655 9.098502 8.334631 9.109316 1.797341 0.000000 8.063535 2.121428 6.668276 5.832183 6.061962 7.767963 7.566382 4.432676 6.683491 4.016632 6.448696 2.686088 5.210934 7.755583 1.105168 3.402605 6.989008 5.639246 5.458708 7.459515 8.482453 8.409655 8.297293 7.094499 8.219651 3.886158 3.206032 2.301414 5.378413 8.471758 8.349890 7.700221 8.619932 1.799987 1.788671 0.000000 7.310995 2.120151 5.990732 5.275991 5.520301 6.373760 7.413556 4.165023 6.077796 4.006633 5.997599 3.413273 5.034232 7.257268 2.683897 1.104915 6.378476 4.603008 5.603329 5.601499 7.109510 6.996276 8.051918 7.481130 7.985844 3.751987 3.778112 4.202699 5.359071 7.512808 8.162896 7.338139 7.876224 3.135809 2.433124 3.672578 0.000000 7.164290 2.174379 6.532795 5.441688 6.429410 6.967540 7.863233 4.307993 5.866361 3.568992 5.369651 2.819783 4.229044 6.408102 2.788699 1.120414 7.418786 5.681523 6.464211 6.275467 7.876633 7.358652 8.676625 7.883659 8.239899 4.293778 2.631665 3.766057 4.209322 6.709067 7.375202 6.245592 7.529518 2.677213 3.109630 3.811179 1.801400 0.000000 5.678347 2.119742 4.855967 3.893327 4.830156 5.183043 6.269242 2.948685 4.456366 2.680649 4.304144 2.686136 3.472365 5.518741 3.400271 1.103143 5.797564 4.078159 5.049028 4.477064 6.085319 5.612068 7.031051 6.432129 6.660350 2.986547 3.029715 3.714931 3.897764 5.729567 6.452380 5.658701 6.167099 3.817389 3.669806 4.224466 1.788721 1.799564 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H23NO</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="2.982189"
                                 y3="1.100073"
                                 z3="0.231757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.307839"
                                 y3="-0.548239"
                                 z3="0.052892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.916735"
                                 y3="-1.605141"
                                 z3="-0.033665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.036209"
                                 y3="-0.333601"
                                 z3="-0.112022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.079631"
                                 y3="-2.900784"
                                 z3="-0.204581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.622158"
                                 y3="-1.676861"
                                 z3="1.355425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.985932"
                                 y3="-1.578186"
                                 z3="-1.16871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.361349"
                                 y3="-0.410132"
                                 z3="-0.324129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.584794"
                                 y3="0.978004"
                                 z3="0.023039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.194509"
                                 y3="0.732455"
                                 z3="-0.393698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.782641"
                                 y3="2.150429"
                                 z3="-0.037975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.686573"
                                 y3="0.583442"
                                 z3="-0.675365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.609002"
                                 y3="2.006626"
                                 z3="-0.243783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.41461"
                                 y3="3.524021"
                                 z3="0.123664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.635985"
                                 y3="-0.902008"
                                 z3="-0.481684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.328555"
                                 y3="-0.348244"
                                 z3="1.515161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.752522"
                                 y3="-3.77518"
                                 z3="-0.133446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.310509"
                                 y3="-3.003995"
                                 z3="0.583116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.578299"
                                 y3="-2.942826"
                                 z3="-1.189208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.875006"
                                 y3="-1.733002"
                                 z3="2.169237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.25532"
                                 y3="-2.58317"
                                 z3="1.407244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.259368"
                                 y3="-0.794515"
                                 z3="1.52433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.616329"
                                 y3="-2.486213"
                                 z3="-1.111824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.498894"
                                 y3="-1.559619"
                                 z3="-2.161672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.637168"
                                 y3="-0.694135"
                                 z3="-1.081296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.849812"
                                 y3="-1.383276"
                                 z3="-0.422464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.19966"
                                 y3="1.556683"
                                 z3="-0.454988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.838831"
                                 y3="0.389179"
                                 z3="-1.757059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.237586"
                                 y3="2.905749"
                                 z3="-0.284668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.908307"
                                 y3="3.650074"
                                 z3="1.109573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.16694"
                                 y3="3.739483"
                                 z3="-0.66335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.64736"
                                 y3="4.312356"
                                 z3="0.051076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.2334"
                                 y3="2.054027"
                                 z3="0.305082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.400208"
                                 y3="-0.092363"
                                 z3="-0.354668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.01377"
                                 y3="-1.804614"
                                 z3="0.031723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.556965"
                                 y3="-1.129314"
                                 z3="-1.560333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.704383"
                                 y3="-1.262178"
                                 z3="2.009441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.976298"
                                 y3="0.509628"
                                 z3="1.831094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.304964"
                                 y3="-0.155809"
                                 z3="1.878693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                        </bondArray>
                        <formula concise="C14H23NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.15589999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H23NO/c1-10-7-11(9-15(5)6)8-12(13(10)16)14(2,3)4/h7-8,16H,9H2,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,5,6,7,15,16,13,8,12,11,10,4,9,3,2,1/E:(2,3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:39ONCC3CCCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s4;s8;s9;s2s10;s10s11;s11;s2;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s12;s12;s13;s14;s14;s14;s1;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6767058 0.3492875 0.2578268</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= 10153 NPrTT= 50491 LenC2= 9366 LenP2D= 30392.</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= 206 RedAO= T EigKep= 3.72D-04 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 202 202 203 203 203 MxSgAt= 39 MxSgA2= 39.</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">-675.961741618689</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.077078772597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115337153908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.311329260000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.234250487403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.317711279417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006382019417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.328878617077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011167337660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.329617007269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000738390192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.329636341053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019333784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.329641655735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005314683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.329840798741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000199143006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.329840929216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000130475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.329841145958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000216742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.329841312198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000166239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.329841325503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.329841325763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.329841325801</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">-676.329841325793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-676.329841326</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.727465033080e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.860242188010e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.367381460802e+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=231886705.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148756 IEndB=      148756 NGot=   939524096 MDV=   712072160</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072160 LenY=   712029283</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=  21321 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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 939523496 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=231749236.</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= 21321 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 8.85D-15 1.00D-09 XBig12= 2.92D+02 9.97D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 8.85D-15 1.00D-09 XBig12= 9.03D+01 2.33D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 8.85D-15 1.00D-09 XBig12= 1.36D-01 3.37D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 8.85D-15 1.00D-09 XBig12= 2.27D-05 4.48D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">49 vectors produced by pass 4 Test12= 8.85D-15 1.00D-09 XBig12= 3.03D-09 4.08D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 8.85D-15 1.00D-09 XBig12= 3.63D-13 6.89D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.85D-15 1.00D-09 XBig12= 3.99D-16 1.73D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 523 with 120 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 164.43 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">197.234 2.040 178.798 6.666 0.980 117.255</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">331.982 1.841 309.823 20.622 4.321 188.549</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">PT2782.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jan  3 11:24:00 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-18.78461 -13.98493 -9.95312 -9.91647 -9.90956 -9.90642 -9.90638 -9.90493 -9.90094 -9.90083 -9.89579 -9.89393 -9.88352 -9.86884 -9.86197 -9.86190 -0.96119 -0.83141 -0.77133 -0.72920 -0.69748 -0.66809 -0.63003 -0.62501 -0.61656 -0.59585 -0.59561 -0.54430 -0.54153 -0.51048 -0.47787 -0.47019 -0.43122 -0.41565 -0.41089 -0.40008 -0.39163 -0.38705 -0.37314 -0.37184 -0.36596 -0.36259 -0.34866 -0.34407 -0.33909 -0.33231 -0.32495 -0.32104 -0.31527 -0.31339 -0.31162 -0.30896 -0.29774 -0.29188 -0.27590 -0.26784 -0.26462 -0.25778 -0.20651 -0.18169 -0.15642</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="145">-0.02403 -0.01861 0.03307 0.07940 0.09358 0.10015 0.10175 0.10451 0.11409 0.11694 0.12290 0.12785 0.13471 0.14331 0.14462 0.14591 0.15125 0.15960 0.16371 0.16745 0.17387 0.17754 0.17913 0.18057 0.18594 0.18977 0.19031 0.19838 0.20546 0.20952 0.21465 0.22149 0.22621 0.23451 0.24468 0.24563 0.25113 0.25807 0.26030 0.27344 0.27481 0.29311 0.30055 0.30672 0.31037 0.31551 0.31748 0.32027 0.32958 0.34337 0.34438 0.34934 0.36578 0.36736 0.37141 0.38141 0.38548 0.39106 0.40458 0.40803 0.41720 0.42064 0.42264 0.44735 0.45409 0.46138 0.47555 0.48149 0.49027 0.50900 0.52027 0.53456 0.53761 0.55843 0.57072 0.58316 0.60600 0.61269 0.65260 0.66096 0.66446 0.69136 0.69962 0.74229 0.76580 0.77571 0.78833 0.81215 0.84731 0.85235 0.88835 0.90637 0.93251 0.94260 0.96762 0.97500 0.98104 0.99808 1.00829 1.01460 1.03491 1.05890 1.06144 1.07518 1.08218 1.09272 1.10717 1.10869 1.13485 1.14326 1.14785 1.15609 1.17166 1.17444 1.19029 1.19302 1.20328 1.22740 1.25638 1.27720 1.28066 1.30956 1.32902 1.36160 1.37736 1.42281 1.50521 1.53235 1.75792 22.34574 22.53914 22.56935 22.59109 22.60232 22.62487 22.64834 22.65605 22.66236 22.67022 22.71506 22.73303 22.76361 22.83498 31.52516 41.54117</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">O N 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="39">-0.447089 -0.092419 0.165017 0.361534 -0.751641 -0.731592 -0.730565 -0.553867 -0.034112 0.497116 0.347630 -0.518423 -0.686159 -0.886741 -0.613873 -0.625567 0.215390 0.218381 0.216717 0.208922 0.200289 0.262735 0.199926 0.209769 0.262053 0.289448 0.188344 0.218782 0.240988 0.232203 0.231551 0.251924 0.366502 0.185036 0.222577 0.225148 0.219514 0.184496 0.250057</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.080587 -0.092419 0.165017 0.361534 -0.101154 -0.059646 -0.058817 -0.264418 -0.034112 0.497116 0.347630 -0.111297 -0.445171 -0.171063 0.018888 0.028499</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">-3.21245447e-01 8.85713946e-01 7.77381027e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.97233675e+02 2.04043071e+00 1.78797547e+02 6.66632950e+00 9.79656532e-01 1.17254732e+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">-9.8409 -0.0006 -0.0006 -0.0004 8.1300 12.3578 30.6095 52.5088 69.8920</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="111">30.2972 52.5056 69.8628 86.7194 90.5222 162.3407 178.6543 194.3207 209.7129 217.1587 230.2359 239.4579 250.8058 260.6349 276.2223 277.4859 304.8579 310.5795 319.3273 328.8988 339.4715 353.0776 362.8554 398.6558 404.4323 439.4815 486.1748 519.7164 551.2826 580.6364 589.5671 633.1095 753.8211 763.5652 787.1690 812.9842 876.9314 901.4760 919.4175 931.8323 935.7863 947.8971 957.4645 989.6140 996.8872 1024.4087 1030.6149 1036.8342 1039.9115 1041.8800 1089.2844 1131.0150 1134.4676 1154.7559 1169.8037 1201.4325 1203.8696 1220.6001 1249.3479 1259.9765 1267.5787 1277.7470 1316.4623 1353.0895 1367.5022 1371.2249 1385.5602 1396.8083 1398.8439 1415.9985 1427.3839 1438.4441 1442.7064 1455.1423 1459.1620 1462.1533 1471.8228 1475.2830 1476.4570 1476.8493 1477.0531 1480.1571 1486.3029 1489.1088 1494.8503 1505.6914 1605.3997 1617.1644 2826.7823 2844.7615 2861.0001 2946.6266 2971.2060 2972.6168 2977.7152 2980.0874 3013.0874 3014.1709 3025.6800 3059.2795 3062.4965 3071.0101 3072.1235 3073.7902 3083.1979 3086.9102 3103.0002 3106.5056 3110.7065 3164.0399 3575.1666</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">2.9323 2.8529 2.8611 3.2030 3.7912 1.2722 2.3241 2.1069 2.4044 1.1318 1.3049 1.0712 1.6412 1.4445 1.4398 2.1662 2.2332 2.8334 1.1066 3.4567 2.3819 2.7892 2.9934 2.7201 2.7423 2.4593 4.4257 2.8351 3.6655 3.5981 3.9002 4.2764 4.9504 4.5962 3.6347 4.0553 1.4436 2.4764 1.7325 1.6751 1.3837 1.2213 3.6487 1.7206 1.6468 1.4123 1.3857 1.5354 2.1309 1.5123 1.2557 1.7269 1.8617 1.7270 1.8543 2.0954 2.8355 2.2094 2.2532 2.0380 1.7530 1.6426 3.9713 1.7459 1.1853 1.2235 2.6494 1.2423 1.5328 1.1422 2.3803 1.8017 1.4238 1.0488 1.0582 1.0691 1.0559 1.0683 1.0534 1.0575 1.0606 1.0442 1.0546 1.0525 1.3791 1.0623 6.7089 6.2277 1.0701 1.0575 1.0577 1.0403 1.0352 1.0362 1.0370 1.0855 1.0979 1.0716 1.0724 1.1000 1.0993 1.0997 1.0986 1.1010 1.0939 1.1003 1.0985 1.0978 1.0913 1.0900 1.0651</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0016 0.0046 0.0082 0.0142 0.0183 0.0198 0.0437 0.0469 0.0623 0.0314 0.0408 0.0362 0.0608 0.0578 0.0647 0.0983 0.1223 0.1610 0.0665 0.2203 0.1617 0.2049 0.2322 0.2547 0.2643 0.2799 0.6163 0.4512 0.6564 0.7147 0.7987 1.0099 1.6574 1.5789 1.3270 1.5792 0.6541 1.1857 0.8629 0.8570 0.7139 0.6465 1.9708 0.9928 0.9642 0.8732 0.8672 0.9725 1.3577 0.9672 0.8778 1.3015 1.4117 1.3568 1.4950 1.7821 2.4212 1.9394 2.0722 1.9062 1.6595 1.5800 4.0551 1.8833 1.3060 1.3554 2.9968 1.4281 1.7671 1.3493 2.8574 2.1964 1.7460 1.3084 1.3274 1.3467 1.3477 1.3699 1.3529 1.3590 1.3633 1.3478 1.3726 1.3750 1.8157 1.4189 10.1875 9.5959 5.0381 5.0420 5.1010 5.3217 5.3843 5.3946 5.4172 5.6799 5.8728 5.7363 5.7843 6.0657 6.0747 6.1108 6.1092 6.1289 6.1268 6.1776 6.2318 6.2422 6.2219 6.4290 8.0209</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.0562 0.7678 0.8737 0.5131 0.1661 0.0710 1.8785 2.1518 1.8375 0.2710 0.3388 1.2260 1.5326 2.3451 83.8002 9.5852 6.4521 5.7131 0.5014 2.4637 4.0254 4.8697 1.9294 2.9371 0.6066 1.0939 5.9699 0.1628 1.6166 8.9046 4.8375 2.2953 3.9016 15.9136 2.8081 16.7359 19.6636 13.2066 0.5455 6.1763 11.0625 0.3194 9.3378 4.1379 16.4215 5.6189 1.3328 19.5527 30.0781 4.4184 10.1249 33.0247 7.1689 184.4757 4.4843 3.0146 7.5181 8.7246 33.4278 16.8832 14.0854 23.1676 8.9141 18.7973 24.2344 17.1073 3.3705 23.0099 29.3223 3.7340 20.0277 55.3990 3.9331 0.2326 13.1099 4.0871 5.6653 7.7955 8.0977 8.4359 8.5273 15.0466 11.4648 9.4123 23.9343 19.6996 1.5485 0.2875 57.0059 77.3029 264.1899 44.8542 21.5663 44.6832 52.3172 29.0676 22.9927 43.8153 34.9572 11.3413 14.2701 46.9360 102.0525 35.8899 12.5421 35.1478 1.9817 22.5491 18.3297 1.1060 28.0658</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">8 7 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>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="12987">-0.02 0.00 0.07 -0.02 0.04 0.07 0.04 -0.01 -0.03 0.01 -0.02 -0.02 0.07 -0.02 -0.10 -0.01 -0.04 -0.01 0.07 0.05 0.00 0.02 -0.04 -0.06 -0.01 -0.02 0.02 0.00 -0.05 -0.07 -0.03 -0.03 0.02 0.01 -0.08 -0.10 -0.02 -0.05 -0.03 -0.06 -0.02 0.07 -0.01 -0.02 0.10 -0.04 0.27 0.04 0.08 -0.01 -0.11 0.04 -0.06 -0.13 0.09 0.01 -0.12 -0.03 -0.07 -0.04 0.00 -0.03 -0.02 -0.03 -0.03 0.03 0.09 0.06 0.00 0.10 0.06 -0.01 0.05 0.06 0.05 0.04 -0.05 -0.08 0.01 -0.04 -0.27 0.05 -0.26 -0.07 -0.03 -0.06 -0.04 -0.10 -0.03 0.09 -0.03 0.01 0.10 -0.07 -0.03 0.06 -0.04 0.01 0.10 0.00 0.01 -0.04 -0.04 0.06 0.24 0.00 -0.19 0.14 -0.07 0.36 0.17 -0.02 0.34 -0.11 -0.04 0.30 0.03 0.02 0.00 -0.05 -0.03 0.01 0.00 0.02 0.00 0.00 0.01 -0.01 0.05 0.01 -0.01 0.12 0.18 0.02 -0.08 -0.11 -0.01 -0.12 0.00 -0.01 0.07 0.01 0.00 0.02 0.01 -0.01 0.06 0.01 -0.01 0.04 0.02 -0.01 0.00 0.00 -0.01 0.05 0.01 -0.01 0.04 0.04 -0.06 -0.12 -0.18 0.11 -0.02 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               <property>
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                        x3="-2.286378"
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                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
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                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
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                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
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                  <bond atomRefs2="a14 a32" order="S"/>
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                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.15589999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H23NO/c1-10-7-11(9-15(5)6)8-12(13(10)16)14(2,3)4/h7-8,16H,9H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,5,6,7,15,16,13,8,12,11,10,4,9,3,2,1/E:(2,3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:39ONCC3CCCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s4;s8;s9;s2s10;s10s11;s11;s2;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s12;s12;s13;s14;s14;s14;s1;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
