<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000288818</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-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="-0.4326"
                        y3="-3.13226"
                        z3="0.38191"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.24021"
                        y3="-0.16772"
                        z3="0.18932"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.35332"
                        y3="0.40155"
                        z3="1.25505"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.53258"
                        y3="-1.10472"
                        z3="1.11528"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.72068"
                        y3="-0.02731"
                        z3="0.34652"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.90448"
                        y3="1.02972"
                        z3="0.76384"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.38397"
                        y3="-1.19348"
                        z3="-0.41594"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.11937"
                        y3="1.33257"
                        z3="-0.26546"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.55032"
                        y3="-1.92773"
                        z3="0.45921"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.90769"
                        y3="0.21112"
                        z3="0.13662"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.90831"
                        y3="-1.02986"
                        z3="-0.42068"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.64497"
                        y3="1.4883"
                        z3="-0.26992"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.76057"
                        y3="-1.20637"
                        z3="-0.02931"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.32288"
                        y3="0.32608"
                        z3="-1.00958"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.09761"
                        y3="2.38577"
                        z3="0.90539"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.09366"
                        y3="0.83351"
                        z3="-0.33559"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.75017"
                        y3="-1.94173"
                        z3="-0.65059"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.29243"
                        y3="2.9984"
                        z3="0.43368"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.26551"
                        y3="2.24487"
                        z3="-0.17202"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.10133"
                        y3="0.04088"
                        z3="-0.97217"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.9320"
                        y3="-1.31245"
                        z3="-1.12743"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.79609"
                        y3="0.90353"
                        z3="2.12918"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.08581"
                        y3="-1.67239"
                        z3="1.87814"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.04933"
                        y3="-0.05744"
                        z3="1.41703"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.99857"
                        y3="-1.2258"
                        z3="-1.45547"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.09858"
                        y3="-2.16103"
                        z3="0.03719"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.64706"
                        y3="2.15961"
                        z3="0.29389"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.72453"
                        y3="1.4034"
                        z3="-1.29975"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.36787"
                        y3="-1.84992"
                        z3="-1.00457"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.30369"
                        y3="-1.13025"
                        z3="0.60812"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.02344"
                        y3="1.54391"
                        z3="0.76859"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.91945"
                        y3="2.44822"
                        z3="-0.74671"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.42174"
                        y3="0.43818"
                        z3="-0.96281"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.05534"
                        y3="0.3621"
                        z3="-2.08366"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.3398"
                        y3="3.01391"
                        z3="1.37186"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.62792"
                        y3="-3.02279"
                        z3="-0.77866"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.41372"
                        y3="4.07335"
                        z3="0.56083"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.18167"
                        y3="2.70552"
                        z3="-0.53933"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.00424"
                        y3="0.53525"
                        z3="-1.33188"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.69249"
                        y3="-1.92222"
                        z3="-1.61394"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
               </bondArray>
               <formula concise="C19H19NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.20939999999985</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/C19H19NO/c21-19-15-11-5-7-12-6-4-10-14(16(12)15)17-18(19)20(17)13-8-2-1-3-9-13/h4-7,10-11,13,17-18H,1-3,8-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,18,21,19,20,7,8,15,17,16,5,6,13,10,3,4,9,2,1/E:(2,3)(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.3,15.3,16.3,19.3,21.1/rA:40O1NCCCC3CCC3C3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s3;s5;s5;s1s4;s6;s7;s8;s9s10;s11s12;s6;s10;s13;s15;s16s18;s16;s17s20;s3;s4;s5;s7;s7;s8;s8;s11;s11;s12;s12;s14;s14;s15;s17;s18;s19;s20;s21;/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-28183.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=000288818.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000288818</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">9 3 4 5 4 6 22 9 23 7 8 24 10 15 11 25 26 12 27 28 13 13 16 14 29 30 14 31 32 17 33 34 18 35 19 20 21 36 19 37 38 21 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.2127 1.4988 1.4954 1.4954 1.5233 1.4893 1.101 1.5101 1.1001 1.5431 1.5436 1.1202 1.4387 1.377 1.5331 1.1091 1.1059 1.5335 1.1045 1.1094 1.4912 1.4347 1.4202 1.5353 1.1066 1.1067 1.5354 1.1067 1.1064 1.3806 1.1056 1.1075 1.4232 1.0892 1.4312 1.4314 1.4213 1.0955 1.3717 1.0892 1.0892 1.3727 1.0904 1.0894</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="81">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">3 4 2 2 4 4 6 2 2 3 3 9 2 2 2 7 7 8 3 3 10 5 5 5 11 11 25 5 5 5 12 12 27 1 1 4 6 6 13 7 7 7 14 14 29 8 8 8 14 14 31 9 9 10 11 11 11 12 12 33 6 6 18 10 10 19 13 13 21 15 15 19 16 16 18 16 16 21 17 17 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">5 5 6 22 6 22 22 9 23 9 23 23 7 8 24 8 24 24 10 15 15 11 25 26 25 26 26 12 27 28 27 28 28 4 13 13 13 16 16 14 29 30 29 30 30 14 31 32 31 32 32 10 17 17 12 33 34 33 34 34 18 35 35 19 20 20 21 36 36 19 37 37 18 38 38 21 39 39 20 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">118.3861 117.5311 115.1783 119.9843 119.0906 118.4479 114.1553 114.3192 120.9804 119.6285 120.3831 112.3745 107.6169 107.2623 112.854 111.0302 109.01 109.0733 119.5189 119.9944 120.4859 110.3807 109.6179 110.3535 110.2245 110.5634 105.5968 110.3384 110.3923 109.5085 110.5385 110.1744 105.7921 119.9601 122.5725 117.4307 122.7557 118.5482 118.6961 111.3408 109.6001 110.0383 109.8738 109.8895 105.9561 111.3317 110.0337 109.643 109.8218 109.8529 106.0189 121.5513 118.1316 120.317 111.378 109.9811 109.6026 109.9812 109.629 106.1311 120.5032 120.9538 118.5413 119.6344 119.5428 120.8227 120.7416 119.8849 119.3735 120.3614 118.6611 120.9771 120.4659 118.6531 120.8809 120.6236 118.5915 120.7848 120.0752 118.846 121.0789</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="128">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">5 5 5 5 3 3 3 4 4 4 6 6 22 22 2 2 4 4 22 22 2 2 3 3 23 23 2 2 2 8 8 8 24 24 24 2 2 2 7 7 7 24 24 24 3 3 15 15 3 3 10 10 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 1 1 4 4 6 6 16 16 6 6 13 13 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 10 10 6 6 35 35 10 10 20 20 10 10 19 19 13 13 36 36 15 15 37 37 16 16 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">3 3 4 4 5 5 5 5 5 5 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="128">6 22 9 23 7 8 24 7 8 24 9 23 9 23 10 15 10 15 10 15 1 13 1 13 1 13 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 16 13 16 18 35 18 35 14 29 30 14 29 30 14 29 30 14 31 32 14 31 32 14 31 32 10 17 10 17 9 17 9 17 19 20 19 20 12 33 34 12 33 34 12 33 34 11 33 34 11 33 34 11 33 34 21 36 21 36 19 37 19 37 18 38 18 38 21 39 21 39 20 40 20 40 16 38 16 38 17 40 17 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="128">142.1826 -0.311 -139.7147 -0.3769 153.2592 -87.206 32.9471 82.9269 -157.5383 -37.3852 1.2255 -146.0294 147.7405 0.4856 65.7769 -113.8908 -1.648 178.6843 -149.531 30.8013 114.8114 -67.3377 -177.7175 0.1334 -28.0227 149.8283 174.0684 52.472 -63.4197 56.9615 -64.6349 179.4734 -63.2205 175.183 59.2913 -174.2949 63.2271 -52.8596 -56.9714 -179.4494 64.4639 63.1731 -59.305 -175.3916 0.694 -179.4101 -179.64 0.2559 179.6733 0.1564 0.0089 -179.508 -55.9741 -177.7466 66.1185 65.2624 -56.5101 -172.6451 -178.3628 59.8647 -56.2703 56.0111 -65.9862 177.7805 178.4033 56.4059 -59.8273 -65.028 172.9747 56.7414 176.6638 -3.2235 -1.1267 178.986 0.7415 -179.3737 -179.1542 0.7306 -0.3377 179.5265 179.5624 -0.5733 55.4131 177.6076 -66.0772 177.0265 -60.779 55.5362 -66.7655 55.429 171.7442 -55.4422 -177.6367 66.0327 66.6778 -55.5167 -171.8472 -177.0897 60.7159 -55.6147 179.4705 -0.462 -0.4182 179.6493 -0.1959 -179.9763 179.3325 -0.448 0.1596 -179.9464 -179.7029 0.1912 0.1084 -179.7951 179.971 0.0675 -0.0617 179.9357 179.8711 -0.1314 0.1099 -179.7818 179.8852 -0.0065 0.2171 -179.7803 -179.8816 0.121</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">240</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13530 NPrTT= 69133 LenC2= 11977 LenP2D= 38717.</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= 248 RedAO= T EigKep= 3.38D-04 NBF= 248</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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 8 out of a maximum of 240</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="114">0.00455 0.00492 0.00538 0.00578 0.00580 0.01335 0.01571 0.01605 0.01712 0.01826 0.01831 0.01892 0.01923 0.01966 0.01981 0.02003 0.02084 0.02100 0.02108 0.02150 0.02225 0.02257 0.02338 0.02479 0.03524 0.03677 0.03887 0.03974 0.04226 0.04377 0.04785 0.04812 0.04825 0.05327 0.05512 0.05554 0.05922 0.06205 0.06510 0.08027 0.08047 0.08055 0.08086 0.08137 0.08347 0.08541 0.11580 0.11855 0.12025 0.12058 0.14142 0.14827 0.15852 0.15997 0.15998 0.16000 0.16001 0.16004 0.16881 0.17480 0.18240 0.19016 0.20989 0.22060 0.22197 0.23342 0.23683 0.24467 0.24837 0.24898 0.25343 0.25941 0.27086 0.27449 0.27839 0.28334 0.28667 0.28884 0.29464 0.30455 0.31331 0.31747 0.32309 0.32680 0.32705 0.32875 0.32950 0.32966 0.32969 0.32991 0.33058 0.33078 0.33189 0.33348 0.33583 0.33695 0.34192 0.34768 0.34849 0.34886 0.34901 0.34908 0.35168 0.37733 0.38162 0.39752 0.40172 0.41397 0.42920 0.47501 0.48085 0.49560 0.50917 0.85222</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.39157040D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00070466 0.00000035</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000030 0.00000028</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="253">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="253">2.39915 2.87681 2.88722 2.83629 2.88411 2.81376 2.07779 2.83397 2.07423 2.91725 2.91812 2.11905 2.72125 2.64614 2.92473 2.09349 2.09202 2.92558 2.09336 2.09329 2.82507 2.73155 2.73561 2.92504 2.09142 2.09800 2.92483 2.09792 2.09180 2.65500 2.09218 2.09643 2.69836 2.07201 2.71084 2.70782 2.68691 2.06958 2.63719 2.06947 2.07156 2.64409 2.07236 2.06909 2.01278 1.99005 2.02158 2.02675 2.08119 2.03598 2.03678 2.01515 2.04491 2.08647 2.07536 2.00274 1.90150 1.89801 1.94069 1.93799 1.89298 1.89304 2.07881 2.11115 2.09239 1.93783 1.88770 1.91982 1.91773 1.93209 1.86681 1.93692 1.92110 1.88865 1.92996 1.91808 1.86740 2.10072 2.13870 2.04347 2.13367 2.07629 2.07280 1.94244 1.91467 1.91132 1.92591 1.90611 1.86159 1.94184 1.91115 1.91511 1.90528 1.92607 1.86262 2.11788 2.06834 2.09540 1.93971 1.92389 1.90491 1.92311 1.90452 1.86606 2.11274 2.08565 2.08460 2.08469 2.08133 2.11707 2.11101 2.05958 2.11250 2.09636 2.08710 2.09967 2.10287 2.07590 2.10436 2.11077 2.07191 2.10047 2.09413 2.09053 2.09842 2.53646 0.04940 -2.49127 -0.04871 2.64836 -1.52027 0.56297 1.48237 -2.68627 -0.60303 0.01303 -2.59845 2.61355 0.00207 1.04077 -2.05675 -0.15892 3.02675 -2.75920 0.42647 2.13890 -1.02797 -2.95312 0.16319 -0.32062 2.79569 3.07283 0.96748 -1.06565 0.98289 -1.12246 3.12759 -1.09555 3.08229 1.04915 -3.07583 1.06509 -0.97000 -0.98381 -3.12607 1.12202 1.09460 -1.04766 -3.08276 0.12439 -3.04897 -3.06079 0.04903 3.06287 -0.05750 -0.03431 3.12851 -0.97154 -3.10796 1.13769 1.11596 -1.02047 -3.05800 -3.10915 1.03761 -0.99992 0.97359 -1.13411 3.11013 3.11072 1.00302 -1.03592 -1.11474 3.06075 1.02180 2.91059 -0.17094 -0.20512 2.99652 0.06262 -3.13994 -3.04726 0.03336 -0.02770 3.12842 3.08325 -0.04382 0.96026 3.09766 -1.14101 3.09019 -1.05560 0.98892 -1.15202 0.98538 3.02990 -0.96137 -3.09921 1.14014 1.14978 -0.98807 -3.03190 -3.09157 1.05377 -0.99006 3.08399 -0.04320 0.00166 -3.12553 -0.00291 -3.13432 3.11747 -0.01394 -0.00891 -3.13953 3.11785 -0.01277 0.01993 -3.13159 -3.10686 0.02481 -0.02652 3.13069 3.10023 -0.02575 0.02460 -3.12815 -3.12725 0.00319 0.01539 3.14129 -3.11611 0.00979</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000091 0.000014 0.003091 0.000705</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.302411e-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="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">9 3 4 5 4 6 22 9 23 7 8 24 10 15 11 25 26 12 27 28 13 13 16 14 29 30 14 31 32 17 33 34 18 35 19 20 21 36 19 37 38 21 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.2696 1.5223 1.5279 1.5009 1.5262 1.489 1.0995 1.4997 1.0976 1.5437 1.5442 1.1214 1.44 1.4003 1.5477 1.1078 1.1071 1.5481 1.1078 1.1077 1.495 1.4455 1.4476 1.5479 1.1067 1.1102 1.5478 1.1102 1.1069 1.405 1.1071 1.1094 1.4279 1.0965 1.4345 1.4329 1.4218 1.0952 1.3955 1.0951 1.0962 1.3992 1.0966 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="81">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">3 4 2 2 4 4 6 2 2 3 3 9 2 2 2 7 7 8 3 3 10 5 5 5 11 11 25 5 5 5 12 12 27 1 1 4 6 6 13 7 7 7 14 14 29 8 8 8 14 14 31 9 9 10 11 11 11 12 12 33 6 6 18 10 10 19 13 13 21 15 15 19 16 16 18 16 16 21 17 17 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">5 5 6 22 6 22 22 9 23 9 23 23 7 8 24 8 24 24 10 15 15 11 25 26 25 26 26 12 27 28 27 28 28 4 13 13 13 16 16 14 29 30 29 30 30 14 31 32 31 32 32 10 17 17 12 33 34 33 34 34 18 35 35 19 20 20 21 36 36 19 37 37 18 38 38 21 39 39 20 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">115.3239 114.0215 115.8277 116.124 119.2433 116.6528 116.699 115.4596 117.1647 119.5461 118.9095 114.7485 108.948 108.7478 111.1935 111.0385 108.46 108.4632 119.1071 120.9598 119.885 111.0295 108.157 109.9975 109.8779 110.7007 106.9604 110.9771 110.0709 108.2119 110.5784 109.8978 106.9943 120.3625 122.5385 117.0823 122.2504 118.9624 118.7627 111.2934 109.7025 109.5105 110.3464 109.212 106.6612 111.2594 109.501 109.728 109.1647 110.3557 106.7205 121.3456 118.5073 120.0575 111.1371 110.2306 109.1431 110.1861 109.1207 106.9172 121.0511 119.4991 119.4388 119.444 119.2514 121.2993 120.9522 118.005 121.0375 120.1128 119.5822 120.3024 120.4857 118.9404 120.5709 120.9382 118.7116 120.3478 119.985 119.7783 120.2306</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="127">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="127">5 5 5 5 3 3 3 4 4 4 6 6 22 22 2 2 4 4 22 22 2 2 3 3 23 23 2 2 2 8 8 8 24 24 24 2 2 2 7 7 7 24 24 24 3 3 15 15 3 3 10 10 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 1 1 4 4 6 6 16 16 6 6 13 13 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 10 10 6 6 35 35 10 10 20 20 10 10 19 19 13 13 36 36 15 15 37 37 16 16 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">3 3 4 4 5 5 5 5 5 5 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="127">6 22 9 23 7 8 24 7 8 24 9 23 9 23 10 15 10 15 10 15 1 13 1 13 1 13 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 16 13 16 18 35 18 35 14 29 30 14 29 30 14 29 30 14 31 32 14 31 32 14 31 32 10 17 10 17 9 17 9 17 19 20 19 20 12 33 34 12 33 34 12 33 34 11 33 34 11 33 34 11 33 34 21 36 21 36 19 37 19 37 18 38 18 38 21 39 21 39 20 40 20 40 16 38 16 38 17 40 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="127">145.3282 2.8304 -142.7391 -2.7908 151.74 -87.105 32.2556 84.9333 -153.9118 -34.5511 0.7463 -148.8805 149.7455 0.1187 59.6316 -117.843 -9.1055 173.4199 -158.0907 24.4347 122.5499 -58.8986 -169.2014 9.35 -18.3703 160.1812 176.0601 55.4327 -61.0574 56.3153 -64.312 179.1978 -62.7706 176.6021 60.1119 -176.2323 61.0252 -55.5771 -56.3682 -179.1107 64.2869 62.7158 -60.0267 -176.6291 7.1272 -174.6928 -175.3705 2.8094 175.4895 -3.2945 -1.9656 179.2504 -55.665 -178.0732 65.1847 63.9396 -58.4685 -175.2107 -178.1411 59.4508 -57.2913 55.7828 -64.9795 178.1974 178.2313 57.469 -59.3541 -63.8699 175.3678 58.5447 166.7647 -9.7944 -11.7527 171.6882 3.5881 -179.9055 -174.5953 1.9111 -1.587 179.2451 176.6571 -2.5108 55.019 177.4828 -65.3751 177.0548 -60.4815 56.6607 -66.0057 56.458 173.6002 -55.0824 -177.5718 65.325 65.8773 -56.6121 -173.7153 -177.1338 60.3768 -56.7264 176.6996 -2.475 0.0949 -179.0797 -0.1669 -179.5836 178.6178 -0.7988 -0.5106 -179.8821 178.6397 -0.7318 1.1421 -179.4269 -178.0098 1.4212 -1.5197 179.3752 177.6298 -1.4754 1.4093 -179.2295 -179.1783 0.1829 0.8818 179.9829 -178.54</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="127">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.432601"
                                 y3="-3.132265"
                                 z3="0.381908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.240205"
                                 y3="-0.167719"
                                 z3="0.189319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.353324"
                                 y3="0.401553"
                                 z3="1.255047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.532579"
                                 y3="-1.104723"
                                 z3="1.11528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.720677"
                                 y3="-0.027312"
                                 z3="0.346517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.90448"
                                 y3="1.029719"
                                 z3="0.763843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.383972"
                                 y3="-1.19348"
                                 z3="-0.415938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.119368"
                                 y3="1.332571"
                                 z3="-0.265455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.550321"
                                 y3="-1.927731"
                                 z3="0.459214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.907685"
                                 y3="0.211118"
                                 z3="0.136621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.908314"
                                 y3="-1.02986"
                                 z3="-0.420681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.644971"
                                 y3="1.488303"
                                 z3="-0.269917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.760568"
                                 y3="-1.206369"
                                 z3="-0.029307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.322876"
                                 y3="0.326076"
                                 z3="-1.009576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.097607"
                                 y3="2.385769"
                                 z3="0.905389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.093658"
                                 y3="0.833514"
                                 z3="-0.335587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.750169"
                                 y3="-1.941733"
                                 z3="-0.650585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.292433"
                                 y3="2.998402"
                                 z3="0.433684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.265505"
                                 y3="2.244872"
                                 z3="-0.172024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.101333"
                                 y3="0.040877"
                                 z3="-0.972167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.931996"
                                 y3="-1.312447"
                                 z3="-1.127432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.796085"
                                 y3="0.903528"
                                 z3="2.129183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.085814"
                                 y3="-1.672387"
                                 z3="1.878135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.049334"
                                 y3="-0.057443"
                                 z3="1.417026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.998571"
                                 y3="-1.225796"
                                 z3="-1.455467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.098578"
                                 y3="-2.161029"
                                 z3="0.037189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.647063"
                                 y3="2.159614"
                                 z3="0.293887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.72453"
                                 y3="1.403399"
                                 z3="-1.299745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.367875"
                                 y3="-1.849919"
                                 z3="-1.004566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.303686"
                                 y3="-1.13025"
                                 z3="0.608117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.023437"
                                 y3="1.54391"
                                 z3="0.768594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.919449"
                                 y3="2.448222"
                                 z3="-0.746713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.421744"
                                 y3="0.438183"
                                 z3="-0.96281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.055338"
                                 y3="0.362102"
                                 z3="-2.08366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.3398"
                                 y3="3.013915"
                                 z3="1.371861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.627918"
                                 y3="-3.02279"
                                 z3="-0.778664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.413722"
                                 y3="4.073353"
                                 z3="0.560826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.181667"
                                 y3="2.705516"
                                 z3="-0.539334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.004239"
                                 y3="0.535251"
                                 z3="-1.331876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.692488"
                                 y3="-1.922217"
                                 z3="-1.613937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                        </bondArray>
                        <formula concise="C19H19NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.20939999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H19NO/c21-19-15-11-5-7-12-6-4-10-14(16(12)15)17-18(19)20(17)13-8-2-1-3-9-13/h4-7,10-11,13,17-18H,1-3,8-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,18,21,19,20,7,8,15,17,16,5,6,13,10,3,4,9,2,1/E:(2,3)(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.3,15.3,16.3,19.3,21.1/rA:40O1NCCCC3CCC3C3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s3;s5;s5;s1s4;s6;s7;s8;s9s10;s11s12;s6;s10;s13;s15;s16s18;s16;s17s20;s3;s4;s5;s7;s7;s8;s8;s11;s11;s12;s12;s14;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 3.409385 0.000000 3.723966 1.498801 0.000000 2.362273 1.495364 1.523330 0.000000 4.425511 1.495401 2.571714 2.557261 0.000000 4.206026 2.522620 1.489277 2.597015 3.799110 0.000000 4.354501 2.452399 3.810662 3.237738 1.543129 4.972456 0.000000 5.741979 2.447232 3.290854 3.812913 1.543615 4.164436 2.544326 0.000000 1.212739 2.525167 2.622115 1.510112 3.784669 2.994117 4.096789 4.961989 0.000000 3.662547 3.171042 2.529685 2.940085 4.639250 1.438727 5.502713 5.166293 2.553660 0.000000 5.795656 3.817121 5.060133 4.638086 2.525757 6.279613 1.533106 2.967407 5.601525 6.950428 0.000000 6.896105 3.813888 4.682390 5.055128 2.525864 5.663512 2.967053 1.533537 6.260350 6.688331 2.536380 0.000000 2.375220 3.182959 2.950172 2.564943 4.648976 2.522313 5.159064 5.505975 1.491212 1.434728 6.682688 6.953422 0.000000 6.857249 4.283618 5.461745 5.432232 2.955556 6.513071 2.533931 2.534205 6.459987 7.321748 1.535325 1.535390 7.313309 0.000000 5.582559 3.535311 2.482856 3.858121 4.551328 1.377028 5.885701 4.501442 4.370913 2.444655 7.035344 5.929923 3.770495 7.009424 0.000000 4.829433 4.478880 3.820784 4.360203 5.917160 2.457589 6.787846 6.233432 3.837284 1.420172 8.216505 7.766559 2.456025 8.458711 2.816689 0.000000 2.802593 4.446982 4.330599 3.820379 5.881273 3.773155 6.184062 6.732077 2.463977 2.442179 7.716005 8.160769 1.380600 8.393205 4.886644 2.814108 0.000000 6.406772 4.750112 3.797143 5.028012 5.856092 2.431282 7.107412 5.705382 5.225169 2.829351 8.295034 7.134636 4.263489 8.198613 1.423177 2.433204 5.078395 0.000000 6.102933 5.123728 4.304681 5.225168 6.423868 2.815472 7.489813 6.450397 5.018097 2.464770 8.808917 7.947176 3.767794 8.839885 2.424964 1.431159 4.245262 1.371699 0.000000 5.036064 5.470337 4.993450 5.209892 6.948626 3.769802 7.606761 7.369290 4.305108 2.463835 9.089794 8.893033 2.814922 9.428598 4.248071 1.431404 2.420703 3.741055 2.489263 0.000000 4.223223 5.458562 5.194032 5.000534 6.934130 4.269487 7.351446 7.580294 3.785729 2.831416 8.873017 9.063327 2.435617 9.399537 5.083594 2.436181 1.421302 4.869155 3.743198 1.372686 0.000000 4.566209 2.260063 1.100968 2.265062 2.783598 2.184491 4.191926 3.363928 3.552131 3.429301 5.210588 4.572917 3.955657 5.538691 2.698292 4.605442 5.329028 4.099043 4.857085 5.860652 6.153929 0.000000 2.583703 2.267148 2.286046 1.100118 2.779371 3.536141 3.282324 4.214272 2.180705 3.942271 4.506540 5.222230 3.457947 5.503219 4.709797 5.352391 4.602362 5.942665 6.203390 6.161655 5.860154 2.604286 0.000000 4.759188 2.189149 2.739596 2.742609 1.120229 4.152254 2.182274 2.183526 4.168081 5.126753 2.789009 2.789474 5.152385 3.347309 4.840266 6.449946 6.438928 6.232144 6.906730 7.539890 7.535799 2.551032 2.583810 0.000000 4.333995 2.629962 4.122194 3.564339 2.181911 5.024589 1.109143 2.824175 4.093086 5.354513 2.180892 3.388583 4.968271 2.830109 5.949430 6.527645 5.848796 7.029044 7.275398 7.228186 6.938867 4.715366 3.869236 3.101426 0.000000 3.678499 2.729465 3.947965 2.976981 2.188890 5.170432 1.105859 3.506746 3.680625 5.540725 2.182735 3.975333 4.952484 3.496986 6.247809 6.888399 5.893129 7.472612 7.743209 7.596440 7.176727 4.366855 2.771114 2.516237 1.764280 0.000000 6.123403 2.721518 3.045627 3.975126 2.188797 3.756458 3.505728 1.104507 5.192012 4.956521 3.974495 2.181781 5.555313 3.495834 3.801004 5.925425 6.844208 5.012158 5.931509 7.185596 7.573597 2.893472 4.430753 2.517659 3.826852 4.351749 0.000000 5.776477 2.624680 3.626744 4.114325 2.181084 4.191389 2.821305 1.109355 4.991494 4.994206 3.385619 2.180791 5.342378 2.827760 4.520663 5.925005 6.448538 5.542448 6.153077 6.968226 7.191304 3.965642 4.716436 3.101677 2.648021 3.825239 1.765651 0.000000 6.100184 4.614414 5.943122 5.331899 3.486399 7.124747 2.171006 3.966146 6.097028 7.647480 1.106623 3.493712 7.223572 2.176466 7.961874 8.902016 8.126277 9.179058 9.591438 9.656193 9.316199 6.188951 5.165029 3.801672 2.491273 2.516297 5.016488 4.202200 0.000000 6.079821 4.196872 5.222166 4.798055 2.820788 6.575032 2.176692 3.405857 5.909953 7.350201 1.106717 2.839308 7.093362 2.176737 7.309399 8.675387 8.191912 8.647382 9.242895 9.608497 9.399104 5.173815 4.438164 2.624376 3.095329 2.500193 4.240235 4.087953 1.767142 0.000000 7.196144 4.192622 4.832346 5.225252 2.819502 5.950178 3.403567 2.177016 6.573795 7.086337 2.837591 1.106722 7.363654 2.175930 6.180180 8.222597 8.636708 7.466570 8.371539 9.410143 9.589237 4.486847 5.203895 2.623333 4.088741 4.238704 2.500318 3.095601 3.844582 2.693589 0.000000 7.814094 4.610438 5.389378 5.944330 3.486835 6.181592 3.965992 2.171768 7.107855 7.238416 3.493347 1.106398 7.648093 2.176087 6.240056 8.184509 8.837646 7.328525 8.207624 9.339200 9.624742 5.259181 6.210153 3.802296 4.206009 5.017496 2.515925 2.493024 4.329156 3.845603 1.767696 0.000000 7.844642 5.342552 6.461111 6.432828 3.953343 7.550153 3.491340 3.491693 7.498626 8.404742 2.177045 2.177102 8.397988 1.105561 7.988986 9.544243 9.480795 9.189222 9.885963 10.530579 10.501987 6.436226 6.402939 4.157212 3.837923 4.335820 4.334839 3.835956 2.519483 2.485528 2.485086 2.518699 0.000000 6.957521 4.472402 5.766928 5.730632 3.392351 6.638781 2.827472 2.827660 6.567569 7.310002 2.173631 2.174027 7.289516 1.107489 7.133609 8.347702 8.263613 8.202246 8.742746 9.229476 9.191880 6.015183 5.965910 4.056461 2.673263 3.833158 3.831914 2.670485 2.480960 3.087791 3.087562 2.481489 1.768943 0.000000 6.226086 3.744011 2.705273 4.217826 4.434739 2.150717 5.896175 4.180139 5.029623 3.440894 6.863529 5.465425 4.668260 6.705343 1.089236 3.905542 5.870146 2.166378 3.396286 5.336905 6.153677 2.513465 4.924441 4.574004 6.092098 6.354828 3.288344 4.372798 7.866501 7.043177 5.593671 5.698076 7.602865 6.933992 0.000000 2.485624 4.904161 4.974928 4.153883 6.232687 4.666090 6.294503 7.229374 2.654789 3.437244 7.803507 8.573430 2.147840 8.630374 5.867742 3.909516 1.095461 6.151186 5.340673 3.405063 2.178883 5.966183 4.761720 6.770933 5.945135 5.848162 7.472155 6.965011 8.084514 8.271349 9.043892 9.321789 9.690646 8.496642 6.804561 0.000000 7.475144 5.610338 4.649796 5.983359 6.574453 3.403342 7.893469 6.229744 6.284552 3.918275 8.978772 7.562920 5.352600 8.738604 2.167677 3.429639 6.145077 1.089218 2.146147 4.632382 5.844845 4.776023 6.855332 6.902285 7.838325 8.338295 5.417121 6.082106 9.903982 9.307959 7.858281 7.624048 9.674781 8.749488 2.466037 7.224636 0.000000 6.998848 6.179248 5.393903 6.283294 7.476325 3.904679 8.512126 7.434050 5.970825 3.442373 9.828269 8.914243 4.628681 9.809139 3.420656 2.174780 4.863999 2.145169 1.089249 2.700759 4.068442 5.928420 7.263370 7.984276 8.237131 8.775968 6.901001 7.068896 10.590665 10.295711 9.369842 9.107114 10.851380 9.653952 4.302060 5.940110 2.491377 0.000000 6.106358 6.465391 5.950927 6.271718 7.925138 4.630827 8.613335 8.232008 5.395523 3.442411 10.076634 9.754144 3.905295 10.334260 4.867396 2.175287 3.417666 4.066719 2.700233 1.090429 2.146041 6.764489 7.229563 8.530404 8.195214 8.648694 7.988998 7.777441 10.647860 10.620301 10.294836 10.123313 11.432354 10.089115 5.933882 4.314232 4.776114 2.452508 0.000000 4.857391 6.444132 6.252295 5.951323 7.898675 5.358803 8.197284 8.569547 4.632012 3.920548 9.715738 10.031260 3.408760 10.282392 6.150522 3.432854 2.168186 5.845127 4.634655 2.148272 1.089429 7.219433 6.756164 8.520559 7.724151 7.967682 8.612209 8.134531 10.079061 10.270746 10.587242 10.594439 11.380756 10.022917 7.226775 2.484228 6.772682 4.778245 2.493170 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5903900 0.1955229 0.1596517</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-9.93028 -9.92334 -9.92117 -9.91970 -9.91524 -9.91474 -9.91125 -9.91066 -9.91004 -9.90951 -9.90909 -9.88861 -9.88799 -9.88678 -9.88568 -9.88493 -0.97645 -0.90009 -0.81194 -0.76351 -0.75795 -0.72439 -0.68670 -0.68438 -0.67622 -0.66933 -0.61788 -0.59687 -0.57674 -0.56093 -0.55385 -0.54403 -0.52585 -0.49522 -0.47858 -0.47334 -0.46664 -0.45477 -0.44910 -0.41680 -0.41081 -0.40157 -0.39257 -0.38947 -0.38511 -0.37948 -0.37584 -0.36966 -0.36583 -0.35595 -0.35306 -0.34048 -0.33730 -0.33204 -0.31471 -0.30957 -0.30631 -0.30143 -0.29698 -0.29460 -0.28847 -0.27463 -0.26594 -0.25741 -0.24992 -0.23249 -0.21161 -0.20482 -0.18562</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="174">-0.09744 -0.04944 -0.04640 0.00082 0.05032 0.07845 0.08210 0.09251 0.09468 0.10090 0.10354 0.10656 0.10905 0.11633 0.12205 0.12290 0.13589 0.13940 0.14173 0.14977 0.15102 0.15513 0.16254 0.16994 0.17510 0.18426 0.18551 0.19242 0.19591 0.19685 0.20231 0.21109 0.21481 0.21840 0.22251 0.22373 0.22651 0.23495 0.24199 0.24656 0.24989 0.26043 0.26270 0.27168 0.27540 0.28645 0.29468 0.29800 0.30184 0.30412 0.30818 0.31738 0.32187 0.32742 0.33448 0.33831 0.34476 0.35043 0.35373 0.35544 0.35821 0.36344 0.37001 0.37313 0.37721 0.38191 0.38756 0.39618 0.40074 0.40633 0.41783 0.42225 0.42673 0.43063 0.43871 0.44327 0.44934 0.45569 0.46149 0.46763 0.48443 0.48987 0.49598 0.50137 0.50842 0.51968 0.53737 0.54892 0.55594 0.57085 0.58391 0.59946 0.61566 0.61860 0.63146 0.63337 0.64026 0.66028 0.67820 0.69077 0.70277 0.70621 0.71600 0.72940 0.75535 0.77325 0.79703 0.80472 0.81335 0.84046 0.85116 0.86720 0.88661 0.89381 0.90569 0.93381 0.95161 0.95682 0.96302 0.96901 0.98141 0.98420 0.99747 1.00509 1.00921 1.01090 1.03117 1.06738 1.09738 1.10859 1.11255 1.13024 1.13628 1.15752 1.16213 1.17331 1.19244 1.19784 1.21879 1.22549 1.23395 1.24376 1.27148 1.28300 1.29447 1.33617 1.41104 1.43396 1.44362 1.47608 1.55162 1.57436 1.69451 22.27789 22.46744 22.48233 22.51897 22.58066 22.58914 22.60626 22.60806 22.61725 22.62179 22.67128 22.67642 22.68087 22.69700 22.70747 22.71681 22.73872 22.78777 22.81561 31.54179 41.55859</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  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">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="248">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="248">1.13244 0.85922 0.97351 0.84065 1.26807 1.09305 1.04452 0.40559 0.19358 0.35924 1.15985 0.83017 0.87114 0.89567 0.91476 0.91148 1.07174 0.10218 0.16514 0.24978 1.17423 0.81400 0.73974 0.61567 0.88549 0.88125 0.87640 0.12020 0.12044 0.13345 1.17426 0.81397 0.74339 0.59905 0.90151 0.86049 0.88026 0.17562 0.00895 0.13276 1.17442 0.81407 0.73795 0.55845 0.76443 0.89789 0.91268 -0.02632 -0.00954 0.17397 1.17431 0.81374 0.75875 0.38048 0.88259 0.93105 0.80279 -0.18423 -0.15572 0.09440 1.17427 0.81418 0.72305 0.63548 0.87112 0.88869 0.90983 0.08344 0.15885 0.20073 1.17428 0.81417 0.72397 0.62847 0.87724 0.87428 0.91569 0.09850 0.13446 0.21078 1.17453 0.81363 0.79380 0.31873 0.89085 0.87884 0.73693 0.15650 0.06807 0.17670 1.17429 0.81363 0.74998 0.51445 0.89832 0.92050 0.80912 -0.02869 -0.03374 0.16592 1.17428 0.81425 0.72260 0.61975 0.86922 0.88676 0.90939 0.09826 0.11790 0.19137 1.17428 0.81425 0.72275 0.61919 0.86308 0.89672 0.90498 0.07966 0.14547 0.18199 1.17429 0.81372 0.75254 0.46416 0.89490 0.91809 0.82094 0.02475 -0.24269 0.16980 1.17428 0.81428 0.72382 0.61683 0.90906 0.85786 0.89597 0.16637 0.05553 0.17692 1.17433 0.81397 0.75027 0.56364 0.90144 0.93161 0.80308 0.21366 0.09179 0.24757 1.17431 0.81377 0.75585 0.41824 0.89661 0.92558 0.80401 -0.21939 -0.11774 0.11750 1.17437 0.81395 0.75456 0.56696 0.88664 0.96268 0.77011 0.09842 0.19458 0.17955 1.17437 0.81410 0.75354 0.52130 0.89046 0.94376 0.79286 0.01712 0.15326 0.18383 1.17434 0.81397 0.75232 0.55085 0.91523 0.91451 0.80198 0.20481 0.09835 0.23220 1.17437 0.81394 0.75609 0.54949 0.90041 0.93791 0.78282 0.16889 0.15060 0.21107 1.17436 0.81410 0.75279 0.52977 0.89984 0.93245 0.79754 0.11441 0.00403 0.22057 0.51313 0.24007 0.51024 0.22507 0.51464 0.30217 0.51016 0.27295 0.51526 0.26403 0.51711 0.27993 0.50998 0.27044 0.51514 0.27938 0.51499 0.29087 0.51503 0.29125 0.51544 0.28136 0.51610 0.28363 0.51379 0.29014 0.51964 0.23212 0.51070 0.21161 0.51909 0.24910 0.51882 0.23750 0.51833 0.23714 0.51838 0.24423</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1907 3.3247 0.7177</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4066</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.9434 -126.3150 -121.5646</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.2155 7.3932 3.3114</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.9976 -8.3740 -3.6236 -1.2155 7.3932 3.3114</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-94.3102 50.0487 3.6775 -36.0341 -4.6289 -31.1070 -8.9167 -9.0562 -3.5546 -3.9056</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6535.5844 -2053.7022 -541.8095 19.7390 157.5598 8.6066 -10.0679 8.6620 -73.0918 -1390.7928 -1220.1469 -420.1076 -14.0399 25.2662 30.4882</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.539514"
                                 y3="-3.184786"
                                 z3="0.690201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.205837"
                                 y3="-0.160135"
                                 z3="0.086736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.369253"
                                 y3="0.434387"
                                 z3="1.211104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.543012"
                                 y3="-1.078657"
                                 z3="1.112071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.691658"
                                 y3="-0.029413"
                                 z3="0.253915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.925338"
                                 y3="1.046167"
                                 z3="0.802687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.38323"
                                 y3="-1.20041"
                                 z3="-0.476587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.139031"
                                 y3="1.328963"
                                 z3="-0.328523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.583731"
                                 y3="-1.919887"
                                 z3="0.590722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.908886"
                                 y3="0.228269"
                                 z3="0.141365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.923385"
                                 y3="-1.05927"
                                 z3="-0.418443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.67882"
                                 y3="1.477814"
                                 z3="-0.268067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.74968"
                                 y3="-1.200648"
                                 z3="-0.007756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.384838"
                                 y3="0.303848"
                                 z3="-0.988405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.173715"
                                 y3="2.409226"
                                 z3="1.005545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.116901"
                                 y3="0.850417"
                                 z3="-0.357872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.73781"
                                 y3="-1.95419"
                                 z3="-0.663275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.374426"
                                 y3="3.017922"
                                 z3="0.529407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.322814"
                                 y3="2.255305"
                                 z3="-0.153604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.092304"
                                 y3="0.045263"
                                 z3="-1.031345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.902641"
                                 y3="-1.331893"
                                 z3="-1.190126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.925535"
                                 y3="0.943409"
                                 z3="2.011351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.200709"
                                 y3="-1.585362"
                                 z3="1.830044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.982488"
                                 y3="-0.064797"
                                 z3="1.336321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.044279"
                                 y3="-1.197751"
                                 z3="-1.531283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.061672"
                                 y3="-2.163975"
                                 z3="-0.036468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.64604"
                                 y3="2.157446"
                                 z3="0.217099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.795899"
                                 y3="1.384557"
                                 z3="-1.380293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.395531"
                                 y3="-1.889722"
                                 z3="-0.977263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.264515"
                                 y3="-1.149453"
                                 z3="0.634204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.007155"
                                 y3="1.505264"
                                 z3="0.792088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.978925"
                                 y3="2.442931"
                                 z3="-0.719494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.483563"
                                 y3="0.404853"
                                 z3="-0.897004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.145798"
                                 y3="0.345235"
                                 z3="-2.070935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.425759"
                                 y3="3.023486"
                                 z3="1.520779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.59024"
                                 y3="-3.03638"
                                 z3="-0.743866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.540941"
                                 y3="4.087507"
                                 z3="0.695367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.24141"
                                 y3="2.717534"
                                 z3="-0.533377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.999773"
                                 y3="0.527389"
                                 z3="-1.414346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.655691"
                                 y3="-1.936163"
                                 z3="-1.706473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                        </bondArray>
                        <formula concise="C19H19NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.20939999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H19NO/c21-19-15-11-5-7-12-6-4-10-14(16(12)15)17-18(19)20(17)13-8-2-1-3-9-13/h4-7,10-11,13,17-18H,1-3,8-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,18,21,19,20,7,8,15,17,16,5,6,13,10,3,4,9,2,1/E:(2,3)(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.3,15.3,16.3,19.3,21.1/rA:40O1NCCCC3CCC3C3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s3;s5;s5;s1s4;s6;s7;s8;s9s10;s11s12;s6;s10;s13;s15;s16s18;s16;s17s20;s3;s4;s5;s7;s7;s8;s8;s11;s11;s12;s12;s14;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 3.543858 0.000000 3.767706 1.522344 0.000000 2.405331 1.527852 1.526205 0.000000 4.537312 1.500900 2.554386 2.540478 0.000000 4.249997 2.551403 1.488975 2.601279 3.813226 0.000000 4.548304 2.478013 3.821638 3.256609 1.543742 5.024681 0.000000 5.911296 2.475297 3.292778 3.822468 1.544203 4.228322 2.545443 0.000000 1.269575 2.559938 2.614509 1.499674 3.796776 2.993176 4.170561 5.025833 0.000000 3.718245 3.139321 2.525221 2.943150 4.609129 1.440024 5.516292 5.187850 2.563695 0.000000 5.965751 3.857955 5.062268 4.640099 2.548191 6.334950 1.547701 2.982560 5.664575 6.975032 0.000000 7.063224 3.856213 4.674297 5.054229 2.548139 5.721838 2.982435 1.548148 6.322684 6.717653 2.553277 0.000000 2.426613 3.134753 2.940891 2.554473 4.600625 2.526764 5.154278 5.513740 1.494965 1.445472 6.687186 6.969042 0.000000 7.077163 4.339961 5.478227 5.455878 2.984567 6.601316 2.555618 2.555377 6.562199 7.381091 1.547865 1.547754 7.357074 0.000000 5.638672 3.620510 2.514557 3.888936 4.631741 1.400275 5.999328 4.641819 4.388779 2.458425 7.157712 6.061500 3.793376 7.170988 0.000000 4.901453 4.461497 3.845521 4.390560 5.906584 2.487601 6.817014 6.274277 3.871868 1.447620 8.264186 7.821442 2.489727 8.542592 2.839852 0.000000 2.859855 4.396988 4.344242 3.831737 5.833106 3.799505 6.170103 6.740060 2.492738 2.469350 7.717172 8.181763 1.404966 8.436934 4.926535 2.846542 0.000000 6.470420 4.807732 3.829770 5.062894 5.918391 2.462184 7.208117 5.829823 5.252838 2.854727 8.413083 7.263344 4.298277 8.359194 1.427909 2.456951 5.126055 0.000000 6.168740 5.138170 4.336996 5.259453 6.446696 2.850333 7.550981 6.530249 5.048647 2.488991 8.891364 8.040133 3.799952 8.962605 2.446619 1.434516 4.280403 1.395539 0.000000 5.100907 5.418726 5.008542 5.229110 6.905043 3.794095 7.598887 7.377944 4.336243 2.485167 9.103752 8.920057 2.843926 9.480767 4.272634 1.432917 2.442937 3.771439 2.499366 0.000000 4.275449 5.394436 5.209101 5.012791 6.875063 4.300094 7.321909 7.576785 3.812129 2.860426 8.863891 9.076681 2.459769 9.432583 5.124840 2.464247 1.421850 4.920684 3.778700 1.399194 0.000000 4.575347 2.236184 1.099522 2.245836 2.674726 2.212953 4.101958 3.243952 3.534761 3.470189 5.088952 4.423628 3.978762 5.412297 2.750839 4.686486 5.382360 4.170072 4.945359 5.936613 6.223965 0.000000 2.624076 2.251759 2.270196 1.097634 2.669848 3.535603 3.198771 4.112152 2.198192 3.976239 4.380729 5.087472 3.497186 5.386994 4.719578 5.418648 4.675960 5.971890 6.256824 6.233977 5.935475 2.550152 0.000000 4.749347 2.174176 2.663430 2.651272 1.121355 4.097574 2.176430 2.176874 4.088422 5.043743 2.799153 2.798438 5.048774 3.363263 4.848116 6.396127 6.347440 6.233040 6.881830 7.461276 7.442679 2.388137 2.393870 0.000000 4.661209 2.659793 4.164171 3.641132 2.162472 5.122543 1.107826 2.799981 4.264603 5.418959 2.188294 3.380250 5.030227 2.833326 6.102233 6.597880 5.895607 7.168033 7.373023 7.261256 6.956585 4.650150 3.853246 3.083918 0.000000 3.812957 2.733986 3.944241 2.973333 2.185769 5.187046 1.107052 3.505980 3.707008 5.519140 2.198239 3.991420 4.906927 3.520432 6.319688 6.882196 5.837027 7.531496 7.765657 7.553138 7.108090 4.290976 2.698489 2.509455 1.779989 0.000000 6.237870 2.731732 3.023365 3.961826 2.187645 3.785842 3.507113 1.107758 5.214946 4.947202 3.992177 2.197608 5.536218 3.519954 3.908397 5.937205 6.831285 5.103237 5.981155 7.171138 7.552549 2.766471 4.324255 2.510821 3.804311 4.348761 0.000000 6.024186 2.658297 3.675156 4.165910 2.163518 4.327530 2.800660 1.107723 5.121147 5.078133 3.379888 2.188867 5.406425 2.832687 4.743417 6.024271 6.502559 5.748659 6.300921 7.025867 7.230885 3.898220 4.655246 3.084710 2.598616 3.803759 1.780864 0.000000 6.299396 4.655867 5.954318 5.345099 3.505349 7.193126 2.185219 3.984042 6.181509 7.687114 1.106730 3.515243 7.243536 2.193625 8.097375 8.964011 8.139655 9.312747 9.688612 9.683290 9.317322 6.077772 5.056692 3.808648 2.512797 2.531246 5.036444 4.200170 0.000000 6.150811 4.213234 5.177350 4.746152 2.831731 6.569888 2.185335 3.403979 5.898936 7.321113 1.110212 2.838955 7.043698 2.181610 7.365657 8.673628 8.146672 8.702380 9.271205 9.578699 9.348702 5.010325 4.258471 2.622422 3.101792 2.516262 4.238629 4.071054 1.778198 0.000000 7.264468 4.209643 4.778335 5.167941 2.829557 5.950241 3.401079 2.185575 6.559742 7.062986 2.837118 1.110173 7.322332 2.180871 6.250270 8.231131 8.606416 7.539554 8.416964 9.394502 9.558405 4.296732 5.011822 2.619267 4.069057 4.234941 2.516112 3.102171 3.848035 2.671832 0.000000 8.006973 4.654262 5.386143 5.952608 3.505938 6.255263 3.984869 2.186091 7.189853 7.286134 3.515555 1.106933 7.684815 2.193798 6.389983 8.258890 8.881770 7.480785 8.323119 9.387932 9.661937 5.112343 6.082944 3.807997 4.201955 5.036464 2.530032 2.514442 4.360262 3.849582 1.779015 0.000000 8.045392 5.398272 6.467594 6.444170 3.986444 7.628371 3.516486 3.516112 7.587119 8.458284 2.192448 2.191781 8.435324 1.107136 8.140707 9.625907 9.521209 9.344877 10.007089 10.582831 10.534488 6.296050 6.269473 4.179215 3.846989 4.364486 4.363415 3.846070 2.540734 2.499309 2.498743 2.539529 0.000000 7.239316 4.520425 5.796129 5.774482 3.401189 6.753348 2.835067 2.833872 6.711386 7.394357 2.180099 2.179710 7.361663 1.109381 7.325369 8.453519 8.331875 8.393974 8.890552 9.301251 9.244611 5.901990 5.874400 4.056776 2.662408 3.844317 3.842915 2.660677 2.500704 3.092890 3.092214 2.500913 1.780809 0.000000 6.264618 3.854092 2.726055 4.234753 4.543504 2.162181 6.028198 4.358790 5.032584 3.451910 7.003058 5.625460 4.683214 6.888793 1.096458 3.936217 5.907024 2.186356 3.433160 5.369051 6.197342 2.528513 4.897195 4.603006 6.259000 6.441812 3.447543 4.634801 8.016685 7.111867 5.687930 5.879326 7.774422 7.149523 0.000000 2.506800 4.834551 4.962532 4.134543 6.159209 4.672356 6.254964 7.214795 2.655892 3.450480 7.776209 8.569922 2.149025 8.649786 5.892503 3.941262 1.095174 6.190506 5.374663 3.440256 2.197002 5.982525 4.806429 6.649269 5.978995 5.762431 7.437601 6.997157 8.071049 8.194922 8.983657 9.344287 9.705638 8.546503 6.821698 0.000000 7.542677 5.696599 4.698989 6.031058 6.672631 3.445495 8.026914 6.396874 6.319051 3.949700 9.134881 7.737161 5.393057 8.942546 2.186811 3.452505 6.195706 1.095117 2.165419 4.661330 5.897390 4.861442 6.889766 6.939792 8.005411 8.426499 5.555056 6.332153 10.075344 9.399715 7.978163 7.826548 9.876196 8.985710 2.507477 7.267983 0.000000 7.073794 6.191770 5.432697 6.325287 7.498866 3.946500 8.572552 7.512723 6.012312 3.477411 9.913170 9.009873 4.673023 9.934666 3.445880 2.186653 4.909449 2.169187 1.096221 2.722359 4.116302 6.026648 7.329211 7.963783 8.331058 8.798356 6.950819 7.212337 10.690860 10.328575 9.421381 9.226301 10.977511 9.803651 4.344233 5.989841 2.505640 0.000000 6.172785 6.421490 5.977297 6.299574 7.889946 4.667481 8.610426 8.249949 5.432393 3.473225 10.098435 9.792468 3.940522 10.395747 4.902642 2.183047 3.440759 4.107721 2.717969 1.096647 2.170462 6.856949 7.309977 8.463648 8.227792 8.609814 7.986060 7.842729 10.681564 10.600188 10.293843 10.184623 11.495636 10.168427 5.980557 4.353831 4.813645 2.479507 0.000000 4.924025 6.381801 6.275495 5.975452 7.839794 5.394971 8.165673 8.562564 4.675279 3.955277 9.704982 10.042777 3.445508 10.312396 6.193674 3.457113 2.183313 5.894598 4.664373 2.167776 1.094916 7.298235 6.850361 8.432223 7.737279 7.899273 8.589124 8.164544 10.077747 10.222925 10.557312 10.629037 11.411335 10.070095 7.273624 2.530450 6.820968 4.817124 2.504560 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5752067 0.1924730 0.1578622</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= 241 241 241 241 241 MxSgAt= 40 MxSgA2= 40.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 13530 NPrTT= 69133 LenC2= 11965 LenP2D= 38570.</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= 248 RedAO= T EigKep= 3.27D-04 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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= 241 241 241 241 241 MxSgAt= 40 MxSgA2= 40.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-863.864852800255</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.984557687123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119704886868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.116360918961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131803231838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-861.498276327121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.618084591840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.891660621087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.393384293966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.186997903217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.295337282130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.206445880759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019447977542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.208384818059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001938937300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.208609594099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000224776040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.208624293533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014699433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.208625924854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001631322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.208708689284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082764430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.208714804752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006115468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.208714514431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000290321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.208714864949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000350517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.208714867538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.208714867724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.208714867747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.208714867752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-864.208714868</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.605497541346e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.202337608835e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.881174524879e+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">IVT=      206118 IEndB=      206118 NGot=   402653184 MDV=   402525459</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402525459 LenY=   402463514</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">7.50334205e-02 1.30802466e+00 2.82378624e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007878796 -0.079603662 -0.005191256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010874663 0.002508193 -0.005239538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006617764 0.002077270 0.003414540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007640611 -0.004138827 0.005937399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007173819 -0.000326635 -0.008376909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005309064 -0.016763939 0.003128658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002376261 -0.002633599 0.001327818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002166549 0.000507797 0.000714390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004228291 0.069174151 0.010454464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010578342 0.000639947 0.004514725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005174697 -0.006665509 -0.002896322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003727765 0.007800741 -0.001766872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013408952 0.005510133 0.004029327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006643997 0.000747353 -0.002036282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005372083 0.013242142 0.001015063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013178807 0.007174146 -0.005985131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013886187 -0.011154265 -0.008742008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010415460 0.012523365 0.006700455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011778426 -0.008604815 -0.007350139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001936064 0.017730355 0.002266983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001407309 -0.019284399 -0.002644753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005024945 -0.002771695 -0.001852435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003742839 0.003337881 -0.001299241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001437764 -0.000313735 0.000194328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000297866 0.003303526 0.001183565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000682759 -0.000329679 0.001952012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001149722 0.000974738 0.002551064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000415599 -0.003215901 0.001055943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000260949 -0.000646763 -0.000207611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000275783 0.001043341 0.002252945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000525029 -0.001190424 0.002075490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000186374 0.000964116 -0.000200719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001480491 0.000206514 0.000215723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001673247 -0.000077583 -0.000777432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004150589 0.000882310 0.002786047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002473596 0.000471985 0.001414967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001597817 0.004136706 -0.000070713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004025406 0.002044348 -0.001437256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003409885 0.002008495 -0.001260737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003325911 -0.001288122 -0.001850551</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.079603662</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011202381</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-864.219204431847</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.219221492510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017060664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.219220989598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000502912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.219221569520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000579922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.219221595412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.219221598116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.219221598584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.219221598610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.219221598643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-864.219221599</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.598084227287e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.177622539715e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.869206127769e+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">IVT=      206118 IEndB=      206118 NGot=   402653184 MDV=   402525459</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402525459 LenY=   402463514</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </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="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                     <array dataType="xsd:string" dictRef="x:label" size="248">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="248">-18.748778 -14.013023 -9.985020 -9.947224 -9.938846 -9.931600 -9.929270 -9.927222 -9.926183 -9.921307 -9.920984 -9.916702 -9.916612 -9.916327 -9.915547 -9.915099 -9.892829 -9.891394 -9.890813 -9.889432 -9.887974 -0.942958 -0.893697 -0.807304 -0.759722 -0.755479 -0.724039 -0.685881 -0.682276 -0.675334 -0.667888 -0.620676 -0.598040 -0.576007 -0.561121 -0.553507 -0.545516 -0.526684 -0.496876 -0.477203 -0.474957 -0.466513 -0.456116 -0.446336 -0.416042 -0.410823 -0.400691 -0.393278 -0.388915 -0.384587 -0.378613 -0.373597 -0.365904 -0.361177 -0.357306 -0.351009 -0.342133 -0.335952 -0.331533 -0.317629 -0.308893 -0.305737 -0.302151 -0.297631 -0.293922 -0.287056 -0.275938 -0.267700 -0.259581 -0.249899 -0.233126 -0.210924 -0.205941 -0.188992 -0.104672 -0.056016 -0.050949 -0.008291 0.041750 0.074163 0.079009 0.087314 0.091692 0.097395 0.101137 0.104468 0.105326 0.113184 0.118715 0.121319 0.132557 0.134167 0.139664 0.145034 0.147972 0.150398 0.159083 0.164015 0.172574 0.179244 0.181860 0.190299 0.191796 0.195016 0.199869 0.202730 0.210849 0.213869 0.215799 0.220329 0.223209 0.233903 0.237939 0.242274 0.244406 0.255706 0.261624 0.268725 0.276370 0.278364 0.290638 0.296124 0.299563 0.302900 0.304371 0.314413 0.321251 0.326611 0.328757 0.333398 0.339647 0.345206 0.348944 0.352333 0.355398 0.360316 0.364619 0.369710 0.370659 0.376210 0.381840 0.389940 0.394724 0.399766 0.412566 0.414085 0.416148 0.424286 0.428245 0.435325 0.438502 0.448003 0.457356 0.463073 0.475865 0.489712 0.493718 0.497531 0.500808 0.508955 0.525410 0.535621 0.540256 0.564933 0.572465 0.580480 0.604941 0.611132 0.622028 0.627085 0.630568 0.642035 0.662087 0.682078 0.695397 0.704275 0.719198 0.731084 0.754338 0.767671 0.790568 0.805582 0.814149 0.838973 0.852180 0.857140 0.890313 0.897093 0.900422 0.930067 0.946374 0.951354 0.952889 0.960138 0.974760 0.979890 0.987130 0.998185 1.002779 1.010219 1.027524 1.065461 1.086183 1.101168 1.110728 1.125128 1.131020 1.156284 1.158390 1.173467 1.191081 1.192037 1.218518 1.226517 1.227433 1.238554 1.261304 1.272831 1.286637 1.329174 1.406949 1.422007 1.432868 1.462877 1.537135 1.569868 1.688693 22.275953 22.466610 22.480575 22.509763 22.577907 22.581752 22.602391 22.606348 22.612083 22.615272 22.665526 22.671604 22.674087 22.685068 22.699201 22.706663 22.732470 22.767486 22.793630 31.540339 41.555470</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="248">29.117165 22.047286 15.954776 15.954955 15.953967 15.958961 15.952269 15.953124 15.952847 15.952204 15.954234 15.955195 15.954476 15.954902 15.954535 15.953966 15.958490 15.957014 15.958473 15.958508 15.956962 2.576747 1.728102 1.498925 1.469863 1.412002 1.583613 1.566312 1.605524 1.665520 1.410921 1.662797 1.589853 1.476341 1.499624 1.511956 1.404301 1.357981 1.119773 1.431150 1.331977 1.232652 1.473195 1.165379 1.036703 1.321565 1.270813 1.182801 1.058185 1.363016 1.503207 1.259920 1.344358 1.186660 1.267303 1.794271 1.361238 1.317992 1.190355 1.272472 1.347138 1.409832 1.489092 1.164496 1.212881 1.504430 1.169787 1.337035 1.338198 1.472693 1.183044 1.949434 1.532879 1.973594 1.686035 1.706137 1.445290 1.671159 1.684289 1.532590 1.389652 1.225618 1.244515 1.399743 1.182711 1.241191 1.178179 1.125679 1.222925 1.152446 1.311739 1.363688 1.116365 1.403087 1.505623 1.182779 1.298169 1.304687 1.442055 1.374603 1.420550 1.359091 1.489298 1.435188 1.434051 1.631044 1.393697 1.254671 1.337525 1.236249 1.167517 1.426237 1.258339 1.237675 1.309768 1.547735 1.355165 1.379457 1.273915 1.735037 1.838546 1.490784 1.505067 1.521063 1.791426 1.637045 2.024402 1.564545 1.702593 2.048366 1.817939 1.741177 1.827761 1.839425 1.508719 1.419175 1.729442 1.441112 1.864087 1.752657 1.557004 2.100228 1.653929 1.910117 2.433598 2.126266 1.784439 2.055716 2.199559 2.120042 1.834280 1.988841 2.261059 2.193768 2.290538 2.293650 2.159570 2.051322 2.103429 2.050737 2.068438 2.288673 2.105618 2.280293 2.224072 2.254545 2.455223 2.092337 1.952532 2.276349 2.219244 3.392545 2.588731 2.435905 1.972384 2.026154 2.002675 2.205216 2.161335 2.191963 2.078448 2.389787 2.387046 2.172691 2.666283 2.629970 2.490131 2.519329 2.746488 2.581528 2.818765 2.989900 2.974626 3.014941 2.897174 3.003396 3.012771 2.908670 2.956516 2.954604 2.955667 3.020097 2.858115 2.829401 2.616081 2.621119 2.694167 2.730234 2.749118 2.852645 2.747456 2.728507 2.946859 2.756718 2.890768 2.798298 2.934487 2.880811 2.777770 2.786395 3.102817 2.845266 2.866332 2.919568 3.038254 3.959134 5.173919 57.413188 57.420707 57.406131 57.417189 57.406250 57.408383 57.404841 57.412536 57.410410 57.406468 57.372079 57.386261 57.390164 57.395385 57.393520 57.397109 57.394083 57.391879 57.378086 80.070555 105.843531</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.598084227287D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4303.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-14T04:18:38.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.169879 -0.171918 -0.360871 -0.290268 0.002010 0.501832 -0.459651 -0.451837 -0.008577 0.016223 -0.403762 -0.402367 0.209496 -0.390927 -0.491368 0.431254 -0.401828 -0.244590 -0.458556 -0.445598 -0.239863 0.246803 0.264692 0.183190 0.216892 0.220707 0.202960 0.219588 0.205483 0.194140 0.193723 0.203198 0.200271 0.196066 0.248239 0.277695 0.231806 0.243673 0.244529 0.237387</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="69">-9.93160 -9.92927 -9.92722 -9.92618 -9.92131 -9.92098 -9.91670 -9.91661 -9.91633 -9.91555 -9.91510 -9.89283 -9.89139 -9.89081 -9.88943 -9.88797 -0.94296 -0.89370 -0.80730 -0.75972 -0.75548 -0.72404 -0.68588 -0.68228 -0.67533 -0.66789 -0.62068 -0.59804 -0.57601 -0.56112 -0.55351 -0.54552 -0.52668 -0.49688 -0.47720 -0.47496 -0.46651 -0.45612 -0.44634 -0.41604 -0.41082 -0.40069 -0.39328 -0.38892 -0.38459 -0.37861 -0.37360 -0.36590 -0.36118 -0.35731 -0.35101 -0.34213 -0.33595 -0.33153 -0.31763 -0.30889 -0.30574 -0.30215 -0.29763 -0.29392 -0.28706 -0.27594 -0.26770 -0.25958 -0.24990 -0.23313 -0.21092 -0.20594 -0.18899</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="174">-0.10467 -0.05602 -0.05095 -0.00829 0.04175 0.07416 0.07901 0.08731 0.09169 0.09739 0.10114 0.10447 0.10533 0.11318 0.11872 0.12132 0.13256 0.13417 0.13966 0.14503 0.14797 0.15040 0.15908 0.16402 0.17257 0.17924 0.18186 0.19030 0.19180 0.19502 0.19987 0.20273 0.21085 0.21387 0.21580 0.22033 0.22321 0.23390 0.23794 0.24227 0.24441 0.25571 0.26162 0.26872 0.27637 0.27836 0.29064 0.29612 0.29956 0.30290 0.30437 0.31441 0.32125 0.32661 0.32876 0.33340 0.33965 0.34521 0.34894 0.35233 0.35540 0.36032 0.36462 0.36971 0.37066 0.37621 0.38184 0.38994 0.39472 0.39977 0.41257 0.41409 0.41615 0.42429 0.42825 0.43532 0.43850 0.44800 0.45736 0.46307 0.47587 0.48971 0.49372 0.49753 0.50081 0.50896 0.52541 0.53562 0.54026 0.56493 0.57247 0.58048 0.60494 0.61113 0.62203 0.62709 0.63057 0.64203 0.66209 0.68208 0.69540 0.70427 0.71920 0.73108 0.75434 0.76767 0.79057 0.80558 0.81415 0.83897 0.85218 0.85714 0.89031 0.89709 0.90042 0.93007 0.94637 0.95135 0.95289 0.96014 0.97476 0.97989 0.98713 0.99818 1.00278 1.01022 1.02752 1.06546 1.08618 1.10117 1.11073 1.12513 1.13102 1.15628 1.15839 1.17347 1.19108 1.19204 1.21852 1.22652 1.22743 1.23855 1.26130 1.27283 1.28664 1.32917 1.40695 1.42201 1.43287 1.46288 1.53713 1.56987 1.68869 22.27595 22.46661 22.48058 22.50976 22.57791 22.58175 22.60239 22.60635 22.61208 22.61527 22.66553 22.67160 22.67409 22.68507 22.69920 22.70666 22.73247 22.76749 22.79363 31.54034 41.55547</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  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">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="248">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="248">1.13255 0.85914 0.97695 0.86586 1.27162 1.05363 1.03609 0.42217 0.21686 0.37270 1.15996 0.83006 0.87776 0.92104 0.91386 0.90655 1.03857 0.11390 0.17023 0.23744 1.17427 0.81397 0.74004 0.62347 0.89360 0.87596 0.86132 0.12376 0.11943 0.12792 1.17429 0.81396 0.74358 0.60123 0.90816 0.85825 0.86485 0.18854 0.00041 0.12241 1.17442 0.81406 0.73702 0.56006 0.76508 0.89726 0.91111 -0.03141 -0.01415 0.17178 1.17433 0.81377 0.75669 0.40617 0.88161 0.92065 0.80343 -0.18670 -0.15736 0.08781 1.17428 0.81418 0.72291 0.63888 0.86534 0.88791 0.91090 0.08444 0.15641 0.19981 1.17429 0.81418 0.72360 0.63268 0.87171 0.87307 0.91673 0.09835 0.13147 0.21063 1.17459 0.81369 0.79103 0.34615 0.88281 0.86403 0.72829 0.18058 0.05673 0.19209 1.17433 0.81364 0.74782 0.54697 0.88982 0.91297 0.80591 -0.02327 -0.04367 0.15930 1.17430 0.81426 0.72247 0.62742 0.86189 0.88386 0.90774 0.09767 0.11899 0.18798 1.17430 0.81426 0.72257 0.62756 0.85526 0.89436 0.90313 0.07999 0.14512 0.17911 1.17433 0.81376 0.75062 0.49059 0.88370 0.91063 0.81972 0.03771 -0.27087 0.15982 1.17431 0.81429 0.72336 0.62540 0.90562 0.85188 0.89493 0.16130 0.05765 0.17828 1.17437 0.81399 0.75047 0.57331 0.89609 0.91722 0.80333 0.21143 0.09835 0.24562 1.17434 0.81380 0.75512 0.43404 0.88643 0.91933 0.80527 -0.21923 -0.12225 0.11229 1.17439 0.81397 0.75578 0.57236 0.87237 0.96135 0.77147 0.10477 0.19335 0.18090 1.17440 0.81413 0.75348 0.53127 0.87997 0.93492 0.79496 0.02878 0.15159 0.17902 1.17438 0.81399 0.75172 0.56951 0.90397 0.90696 0.80214 0.20643 0.09737 0.23108 1.17440 0.81396 0.75525 0.57070 0.89314 0.92751 0.78223 0.16891 0.14848 0.21089 1.17439 0.81413 0.75275 0.53992 0.89165 0.92169 0.79978 0.11796 0.01068 0.21769 0.51377 0.23877 0.51093 0.22184 0.51507 0.31495 0.51091 0.27671 0.51441 0.26654 0.51550 0.28299 0.51086 0.27359 0.51464 0.28012 0.51347 0.29584 0.51353 0.29636 0.51476 0.28228 0.51505 0.28527 0.51303 0.29336 0.51636 0.24044 0.51010 0.20943 0.51587 0.25434 0.51539 0.24310 0.51537 0.24269 0.51546 0.24980</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.207576 -0.169365 -0.353730 -0.275671 0.014748 0.499582 -0.455077 -0.446702 -0.030002 0.016182 -0.396582 -0.395662 0.229989 -0.387015 -0.484180 0.440857 -0.400713 -0.242524 -0.457540 -0.445474 -0.240642 0.247461 0.267230 0.169980 0.212374 0.219053 0.201511 0.215552 0.205241 0.190691 0.190111 0.202961 0.199681 0.193613 0.243198 0.280473 0.229794 0.241501 0.241938 0.234734</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.42941251e-01 1.47791886e+00 1.22201143e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3633 3.7565 0.3106</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7868</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.6390 -127.5363 -122.5254</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.3408 7.9991 5.6042</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.5946 -9.3028 -4.2918 -2.3408 7.9991 5.6042</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-89.3509 55.3472 -1.2182 -33.4837 -1.9620 -35.1757 -8.0743 -6.0120 -10.5050 -5.8810</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6581.2643 -2094.6910 -577.6771 24.0234 182.4327 3.4312 26.7455 28.4908 -66.3822 -1400.9673 -1233.7014 -436.5921 -10.7404 32.7043 34.5352</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">-864.2192216</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.017E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.68E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.1072511,-6.916369,-3.1908821,-1.7403,5.9471118,4.1665756</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H19N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1429413 1.4779189 0.1222011</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.53951422"
                        y3="-3.18478596"
                        z3="0.69020099">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000007062 -0.000091961 0.000001413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000013344 -0.000047682 -0.000075946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000064751 -0.000073323 0.000077494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000097857 0.000113142 -0.000029533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000061702 0.000034169 0.000011766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000002727 -0.000048527 -0.000018779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000044594 -0.000013415 0.000011753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000004099 0.000004600 0.000005083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000034584 -0.000009885 -0.000001458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000036398 0.000020376 0.000025336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000018025 -0.000018700 0.000004736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000007081 0.000039820 -0.000003420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000006698 0.000037173 0.000004079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000023172 0.000001427 -0.000010978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000032027 0.000031888 -0.000013861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000024000 0.000018169 -0.000012730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000013754 -0.000017462 -0.000002900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000031813 0.000026955 0.000033637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000019716 -0.000029778 -0.000022282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004485 0.000019516 0.000000919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004827 -0.000020605 -0.000018825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000015150 0.000006570 0.000003597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000019954 -0.000004361 -0.000004617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000009712 -0.000002394 0.000006672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000334 0.000016029 -0.000002914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003744 0.000003234 0.000002847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000007931 -0.000002110 0.000008979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000006397 -0.000004415 -0.000003782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000009266 0.000005258 -0.000001781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002636 0.000003626 0.000007634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003947 -0.000010467 0.000010180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000920 -0.000001601 0.000002650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001949 0.000000112 0.000009089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000008606 0.000003177 0.000002691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000007823 0.000002109 0.000012005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000178 0.000001208 -0.000011438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000005389 0.000003321 0.000002838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000009249 -0.000001478 -0.000001618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000002644 0.000010355 -0.000005097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000002993 -0.000004068 -0.000003442</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.20583694"
                        y3="-0.1601353"
                        z3="0.08673604"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.36925336"
                        y3="0.43438683"
                        z3="1.21110384"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.54301192"
                        y3="-1.07865707"
                        z3="1.11207149"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.69165836"
                        y3="-0.02941323"
                        z3="0.25391455"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.92533849"
                        y3="1.04616717"
                        z3="0.80268654"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.3832305"
                        y3="-1.20040981"
                        z3="-0.47658725"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.13903109"
                        y3="1.32896287"
                        z3="-0.32852326"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.58373077"
                        y3="-1.91988724"
                        z3="0.59072243"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.90888556"
                        y3="0.22826932"
                        z3="0.14136464"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.92338532"
                        y3="-1.05927003"
                        z3="-0.41844326"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.67882013"
                        y3="1.47781407"
                        z3="-0.26806674"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.74968038"
                        y3="-1.20064824"
                        z3="-0.00775608"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.38483826"
                        y3="0.30384848"
                        z3="-0.98840459"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.17371522"
                        y3="2.40922557"
                        z3="1.00554485"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.11690054"
                        y3="0.8504168"
                        z3="-0.35787189"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.73780997"
                        y3="-1.95419006"
                        z3="-0.66327516"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.37442563"
                        y3="3.01792187"
                        z3="0.52940659"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.32281382"
                        y3="2.25530541"
                        z3="-0.15360446"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.09230427"
                        y3="0.04526288"
                        z3="-1.03134513"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.90264127"
                        y3="-1.3318934"
                        z3="-1.19012642"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.92553496"
                        y3="0.94340886"
                        z3="2.01135072"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.20070884"
                        y3="-1.58536193"
                        z3="1.83004394"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.9824878"
                        y3="-0.0647974"
                        z3="1.33632099"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.04427867"
                        y3="-1.19775129"
                        z3="-1.53128254"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.06167207"
                        y3="-2.16397525"
                        z3="-0.03646781"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.64604008"
                        y3="2.1574458"
                        z3="0.21709891"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.79589862"
                        y3="1.38455717"
                        z3="-1.3802929"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.39553099"
                        y3="-1.8897224"
                        z3="-0.97726258"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.26451527"
                        y3="-1.14945341"
                        z3="0.63420434"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.00715533"
                        y3="1.50526415"
                        z3="0.79208765"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.97892547"
                        y3="2.44293085"
                        z3="-0.719494"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.4835625"
                        y3="0.4048526"
                        z3="-0.89700434"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.14579814"
                        y3="0.34523506"
                        z3="-2.07093499"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.42575892"
                        y3="3.023486"
                        z3="1.5207787"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.59023977"
                        y3="-3.03637958"
                        z3="-0.74386616"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.54094104"
                        y3="4.08750675"
                        z3="0.69536746"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.24141011"
                        y3="2.71753395"
                        z3="-0.53337701"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.99977312"
                        y3="0.52738926"
                        z3="-1.4143459"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.65569149"
                        y3="-1.93616313"
                        z3="-1.7064732"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.20939999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H19NO/c21-19-15-11-5-7-12-6-4-10-14(16(12)15)17-18(19)20(17)13-8-2-1-3-9-13/h4-7,10-11,13,17-18H,1-3,8-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,18,21,19,20,7,8,15,17,16,5,6,13,10,3,4,9,2,1/E:(2,3)(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.3,15.3,16.3,19.3,21.1/rA:40O1NCCCC3CCC3C3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s3;s5;s5;s1s4;s6;s7;s8;s9s10;s11s12;s6;s10;s13;s15;s16s18;s16;s17s20;s3;s4;s5;s7;s7;s8;s8;s11;s11;s12;s12;s14;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000288818</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-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">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H19NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.53951"
                        y3="-3.18479"
                        z3="0.6902"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.20584"
                        y3="-0.16014"
                        z3="0.08674"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.36925"
                        y3="0.43439"
                        z3="1.2111"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.54301"
                        y3="-1.07866"
                        z3="1.11207"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.69166"
                        y3="-0.02941"
                        z3="0.25392"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.92534"
                        y3="1.04617"
                        z3="0.80269"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.38323"
                        y3="-1.20041"
                        z3="-0.47659"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.13903"
                        y3="1.32896"
                        z3="-0.32852"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.58373"
                        y3="-1.91989"
                        z3="0.59072"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.90889"
                        y3="0.22827"
                        z3="0.14137"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.92339"
                        y3="-1.05927"
                        z3="-0.41844"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.67882"
                        y3="1.47781"
                        z3="-0.26807"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.74968"
                        y3="-1.20065"
                        z3="-0.00776"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.38484"
                        y3="0.30385"
                        z3="-0.98841"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.17372"
                        y3="2.40923"
                        z3="1.00554"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.1169"
                        y3="0.85042"
                        z3="-0.35787"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.73781"
                        y3="-1.95419"
                        z3="-0.66328"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.37443"
                        y3="3.01792"
                        z3="0.52941"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.32281"
                        y3="2.2553"
                        z3="-0.1536"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.0923"
                        y3="0.04526"
                        z3="-1.03134"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.90264"
                        y3="-1.33189"
                        z3="-1.19013"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.92554"
                        y3="0.94341"
                        z3="2.01135"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.20071"
                        y3="-1.58536"
                        z3="1.83004"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.98249"
                        y3="-0.0648"
                        z3="1.33632"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.04428"
                        y3="-1.19775"
                        z3="-1.53128"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.06167"
                        y3="-2.16398"
                        z3="-0.03647"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.64604"
                        y3="2.15745"
                        z3="0.2171"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.7959"
                        y3="1.38456"
                        z3="-1.38029"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.39553"
                        y3="-1.88972"
                        z3="-0.97726"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.26452"
                        y3="-1.14945"
                        z3="0.6342"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.00716"
                        y3="1.50526"
                        z3="0.79209"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.97893"
                        y3="2.44293"
                        z3="-0.71949"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.48356"
                        y3="0.40485"
                        z3="-0.8970"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.1458"
                        y3="0.34524"
                        z3="-2.07093"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.42576"
                        y3="3.02349"
                        z3="1.52078"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.59024"
                        y3="-3.03638"
                        z3="-0.74387"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.54094"
                        y3="4.08751"
                        z3="0.69537"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.24141"
                        y3="2.71753"
                        z3="-0.53338"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.99977"
                        y3="0.52739"
                        z3="-1.41435"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.65569"
                        y3="-1.93616"
                        z3="-1.70647"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
               </bondArray>
               <formula concise="C19H19NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.20939999999985</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/C19H19NO/c21-19-15-11-5-7-12-6-4-10-14(16(12)15)17-18(19)20(17)13-8-2-1-3-9-13/h4-7,10-11,13,17-18H,1-3,8-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,18,21,19,20,7,8,15,17,16,5,6,13,10,3,4,9,2,1/E:(2,3)(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.3,15.3,16.3,19.3,21.1/rA:40O1NCCCC3CCC3C3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s3;s5;s5;s1s4;s6;s7;s8;s9s10;s11s12;s6;s10;s13;s15;s16s18;s16;s17s20;s3;s4;s5;s7;s7;s8;s8;s11;s11;s12;s12;s14;s14;s15;s17;s18;s19;s20;s21;/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-28817.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=000288818-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000288818</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000143 0.000045 0.077535 0.022635</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">-7.976625e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1584.3887839637</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">580</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.539514"
                                 y3="-3.184786"
                                 z3="0.690201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.205837"
                                 y3="-0.160135"
                                 z3="0.086736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.369253"
                                 y3="0.434387"
                                 z3="1.211104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.543012"
                                 y3="-1.078657"
                                 z3="1.112071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.691658"
                                 y3="-0.029413"
                                 z3="0.253915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.925338"
                                 y3="1.046167"
                                 z3="0.802687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.38323"
                                 y3="-1.20041"
                                 z3="-0.476587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.139031"
                                 y3="1.328963"
                                 z3="-0.328523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.583731"
                                 y3="-1.919887"
                                 z3="0.590722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.908886"
                                 y3="0.228269"
                                 z3="0.141365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.923385"
                                 y3="-1.05927"
                                 z3="-0.418443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.67882"
                                 y3="1.477814"
                                 z3="-0.268067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.74968"
                                 y3="-1.200648"
                                 z3="-0.007756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.384838"
                                 y3="0.303848"
                                 z3="-0.988405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.173715"
                                 y3="2.409226"
                                 z3="1.005545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.116901"
                                 y3="0.850417"
                                 z3="-0.357872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.73781"
                                 y3="-1.95419"
                                 z3="-0.663275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.374426"
                                 y3="3.017922"
                                 z3="0.529407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.322814"
                                 y3="2.255305"
                                 z3="-0.153604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.092304"
                                 y3="0.045263"
                                 z3="-1.031345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.902641"
                                 y3="-1.331893"
                                 z3="-1.190126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.925535"
                                 y3="0.943409"
                                 z3="2.011351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.200709"
                                 y3="-1.585362"
                                 z3="1.830044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.982488"
                                 y3="-0.064797"
                                 z3="1.336321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.044279"
                                 y3="-1.197751"
                                 z3="-1.531283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.061672"
                                 y3="-2.163975"
                                 z3="-0.036468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.64604"
                                 y3="2.157446"
                                 z3="0.217099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.795899"
                                 y3="1.384557"
                                 z3="-1.380293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.395531"
                                 y3="-1.889722"
                                 z3="-0.977263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.264515"
                                 y3="-1.149453"
                                 z3="0.634204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.007155"
                                 y3="1.505264"
                                 z3="0.792088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.978925"
                                 y3="2.442931"
                                 z3="-0.719494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.483563"
                                 y3="0.404853"
                                 z3="-0.897004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.145798"
                                 y3="0.345235"
                                 z3="-2.070935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.425759"
                                 y3="3.023486"
                                 z3="1.520779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.59024"
                                 y3="-3.03638"
                                 z3="-0.743866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.540941"
                                 y3="4.087507"
                                 z3="0.695367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.24141"
                                 y3="2.717534"
                                 z3="-0.533377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.999773"
                                 y3="0.527389"
                                 z3="-1.414346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.655691"
                                 y3="-1.936163"
                                 z3="-1.706473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                        </bondArray>
                        <formula concise="C19H19NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.20939999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H19NO/c21-19-15-11-5-7-12-6-4-10-14(16(12)15)17-18(19)20(17)13-8-2-1-3-9-13/h4-7,10-11,13,17-18H,1-3,8-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,18,21,19,20,7,8,15,17,16,5,6,13,10,3,4,9,2,1/E:(2,3)(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.3,15.3,16.3,19.3,21.1/rA:40O1NCCCC3CCC3C3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s3;s5;s5;s1s4;s6;s7;s8;s9s10;s11s12;s6;s10;s13;s15;s16s18;s16;s17s20;s3;s4;s5;s7;s7;s8;s8;s11;s11;s12;s12;s14;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 3.543859 0.000000 3.767706 1.522344 0.000000 2.405331 1.527852 1.526205 0.000000 4.537312 1.500900 2.554386 2.540477 0.000000 4.249997 2.551403 1.488975 2.601278 3.813225 0.000000 4.548303 2.478012 3.821638 3.256608 1.543742 5.024680 0.000000 5.911296 2.475296 3.292778 3.822468 1.544203 4.228322 2.545444 0.000000 1.269575 2.559938 2.614509 1.499674 3.796775 2.993176 4.170561 5.025833 0.000000 3.718245 3.139322 2.525221 2.943150 4.609129 1.440025 5.516292 5.187850 2.563695 0.000000 5.965750 3.857954 5.062268 4.640099 2.548191 6.334949 1.547701 2.982560 5.664574 6.975032 0.000000 7.063223 3.856212 4.674297 5.054229 2.548139 5.721837 2.982435 1.548148 6.322684 6.717653 2.553276 0.000000 2.426613 3.134753 2.940890 2.554473 4.600625 2.526764 5.154277 5.513739 1.494964 1.445471 6.687185 6.969041 0.000000 7.077163 4.339961 5.478227 5.455877 2.984567 6.601316 2.555618 2.555377 6.562199 7.381091 1.547865 1.547755 7.357073 0.000000 5.638672 3.620510 2.514556 3.888937 4.631740 1.400276 5.999328 4.641819 4.388779 2.458426 7.157712 6.061500 3.793376 7.170988 0.000000 4.901453 4.461497 3.845522 4.390561 5.906585 2.487602 6.817015 6.274277 3.871868 1.447621 8.264186 7.821442 2.489727 8.542592 2.839853 0.000000 2.859855 4.396988 4.344242 3.831736 5.833106 3.799505 6.170103 6.740060 2.492738 2.469350 7.717171 8.181763 1.404967 8.436934 4.926536 2.846542 0.000000 6.470421 4.807732 3.829770 5.062895 5.918391 2.462185 7.208117 5.829823 5.252838 2.854727 8.413083 7.263345 4.298277 8.359194 1.427909 2.456952 5.126055 0.000000 6.168740 5.138170 4.336995 5.259453 6.446695 2.850333 7.550981 6.530249 5.048646 2.488991 8.891364 8.040133 3.799952 8.962605 2.446619 1.434516 4.280402 1.395539 0.000000 5.100907 5.418726 5.008541 5.229109 6.905042 3.794095 7.598886 7.377944 4.336243 2.485167 9.103751 8.920057 2.843926 9.480766 4.272634 1.432917 2.442937 3.771439 2.499366 0.000000 4.275449 5.394436 5.209101 5.012791 6.875063 4.300094 7.321908 7.576784 3.812128 2.860425 8.863890 9.076680 2.459769 9.432582 5.124839 2.464247 1.421850 4.920683 3.778699 1.399193 0.000000 4.575347 2.236185 1.099522 2.245836 2.674725 2.212952 4.101958 3.243952 3.534761 3.470190 5.088951 4.423628 3.978762 5.412297 2.750839 4.686486 5.382360 4.170073 4.945358 5.936613 6.223965 0.000000 2.624076 2.251760 2.270196 1.097634 2.669848 3.535602 3.198770 4.112152 2.198193 3.976239 4.380729 5.087472 3.497186 5.386994 4.719579 5.418649 4.675960 5.971890 6.256824 6.233977 5.935474 2.550152 0.000000 4.749347 2.174176 2.663430 2.651272 1.121355 4.097574 2.176430 2.176873 4.088422 5.043743 2.799152 2.798437 5.048774 3.363263 4.848116 6.396128 6.347440 6.233041 6.881830 7.461276 7.442679 2.388137 2.393871 0.000000 4.661209 2.659793 4.164172 3.641132 2.162472 5.122543 1.107826 2.799981 4.264603 5.418960 2.188294 3.380250 5.030227 2.833325 6.102233 6.597880 5.895608 7.168034 7.373023 7.261256 6.956585 4.650150 3.853247 3.083919 0.000000 3.812957 2.733986 3.944242 2.973332 2.185769 5.187046 1.107051 3.505980 3.707008 5.519140 2.198239 3.991420 4.906927 3.520431 6.319688 6.882196 5.837027 7.531496 7.765656 7.553137 7.108090 4.290976 2.698489 2.509456 1.779990 0.000000 6.237870 2.731732 3.023365 3.961826 2.187645 3.785841 3.507114 1.107758 5.214946 4.947202 3.992177 2.197608 5.536218 3.519955 3.908397 5.937205 6.831285 5.103238 5.981155 7.171137 7.552549 2.766471 4.324255 2.510820 3.804311 4.348761 0.000000 6.024186 2.658297 3.675156 4.165909 2.163519 4.327530 2.800660 1.107723 5.121147 5.078134 3.379888 2.188866 5.406425 2.832687 4.743417 6.024272 6.502560 5.748660 6.300922 7.025867 7.230885 3.898220 4.655246 3.084710 2.598616 3.803759 1.780864 0.000000 6.299396 4.655867 5.954318 5.345099 3.505350 7.193125 2.185219 3.984042 6.181510 7.687114 1.106730 3.515243 7.243536 2.193624 8.097375 8.964012 8.139655 9.312747 9.688612 9.683290 9.317322 6.077772 5.056693 3.808648 2.512797 2.531246 5.036444 4.200169 0.000000 6.150810 4.213234 5.177350 4.746152 2.831731 6.569887 2.185334 3.403979 5.898936 7.321113 1.110211 2.838955 7.043697 2.181610 7.365657 8.673628 8.146672 8.702380 9.271205 9.578698 9.348701 5.010325 4.258470 2.622421 3.101792 2.516262 4.238628 4.071053 1.778198 0.000000 7.264467 4.209643 4.778335 5.167941 2.829557 5.950240 3.401079 2.185575 6.559742 7.062987 2.837118 1.110174 7.322331 2.180871 6.250269 8.231131 8.606415 7.539554 8.416964 9.394502 9.558405 4.296732 5.011821 2.619267 4.069057 4.234941 2.516112 3.102171 3.848034 2.671832 0.000000 8.006972 4.654262 5.386143 5.952608 3.505938 6.255262 3.984869 2.186091 7.189853 7.286134 3.515555 1.106933 7.684814 2.193799 6.389982 8.258890 8.881770 7.480785 8.323119 9.387932 9.661936 5.112343 6.082944 3.807996 4.201955 5.036464 2.530032 2.514441 4.360262 3.849582 1.779016 0.000000 8.045392 5.398273 6.467594 6.444170 3.986445 7.628371 3.516488 3.516112 7.587120 8.458285 2.192449 2.191781 8.435324 1.107137 8.140707 9.625908 9.521210 9.344878 10.007090 10.582831 10.534488 6.296050 6.269473 4.179215 3.846989 4.364486 4.363415 3.846070 2.540734 2.499309 2.498743 2.539529 0.000000 7.239316 4.520424 5.796129 5.774481 3.401190 6.753347 2.835068 2.833873 6.711386 7.394357 2.180099 2.179710 7.361663 1.109380 7.325369 8.453519 8.331875 8.393974 8.890552 9.301250 9.244611 5.901990 5.874399 4.056776 2.662407 3.844317 3.842915 2.660677 2.500703 3.092889 3.092214 2.500913 1.780810 0.000000 6.264618 3.854092 2.726055 4.234753 4.543504 2.162181 6.028198 4.358790 5.032584 3.451911 7.003058 5.625460 4.683214 6.888793 1.096458 3.936217 5.907024 2.186356 3.433160 5.369050 6.197341 2.528513 4.897195 4.603006 6.259001 6.441812 3.447543 4.634802 8.016685 7.111867 5.687930 5.879326 7.774422 7.149523 0.000000 2.506801 4.834551 4.962533 4.134543 6.159210 4.672356 6.254963 7.214796 2.655892 3.450480 7.776209 8.569922 2.149026 8.649786 5.892504 3.941263 1.095174 6.190507 5.374663 3.440256 2.197003 5.982526 4.806429 6.649269 5.978995 5.762431 7.437601 6.997158 8.071049 8.194922 8.983657 9.344287 9.705639 8.546503 6.821699 0.000000 7.542677 5.696599 4.698989 6.031058 6.672631 3.445496 8.026914 6.396874 6.319051 3.949700 9.134881 7.737160 5.393057 8.942546 2.186811 3.452505 6.195706 1.095117 2.165419 4.661330 5.897390 4.861442 6.889766 6.939792 8.005411 8.426499 5.555056 6.332153 10.075343 9.399715 7.978163 7.826548 9.876197 8.985710 2.507477 7.267984 0.000000 7.073794 6.191770 5.432696 6.325287 7.498865 3.946501 8.572552 7.512723 6.012311 3.477411 9.913169 9.009872 4.673023 9.934666 3.445880 2.186652 4.909449 2.169187 1.096222 2.722359 4.116302 6.026648 7.329211 7.963783 8.331059 8.798355 6.950819 7.212338 10.690859 10.328574 9.421381 9.226301 10.977512 9.803650 4.344233 5.989841 2.505640 0.000000 6.172785 6.421490 5.977297 6.299574 7.889945 4.667482 8.610425 8.249949 5.432392 3.473225 10.098434 9.792468 3.940522 10.395746 4.902642 2.183046 3.440758 4.107722 2.717969 1.096647 2.170461 6.856949 7.309977 8.463648 8.227792 8.609813 7.986060 7.842729 10.681564 10.600187 10.293843 10.184622 11.495637 10.168427 5.980557 4.353831 4.813646 2.479507 0.000000 4.924025 6.381801 6.275494 5.975451 7.839793 5.394971 8.165672 8.562563 4.675278 3.955276 9.704981 10.042776 3.445507 10.312395 6.193675 3.457113 2.183313 5.894598 4.664372 2.167776 1.094916 7.298235 6.850360 8.432223 7.737279 7.899273 8.589123 8.164543 10.077746 10.222924 10.557311 10.629037 11.411335 10.070094 7.273623 2.530450 6.820968 4.817123 2.504560 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H19NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.671231"
                                 y3="-3.153584"
                                 z3="0.905212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.013041"
                                 y3="-0.142946"
                                 z3="0.093906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.154696"
                                 y3="0.51319"
                                 z3="1.166409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.361978"
                                 y3="-0.99882"
                                 z3="1.179229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.49428"
                                 y3="0.032543"
                                 z3="0.260751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.149488"
                                 y3="1.064717"
                                 z3="0.706012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.216944"
                                 y3="-1.172921"
                                 z3="-0.377803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.916835"
                                 y3="1.354475"
                                 z3="-0.416378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.742023"
                                 y3="-1.900585"
                                 z3="0.71337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.109703"
                                 y3="0.179197"
                                 z3="0.099784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.75316"
                                 y3="-0.99378"
                                 z3="-0.320107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.452499"
                                 y3="1.541465"
                                 z3="-0.356941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.918387"
                                 y3="-1.252901"
                                 z3="0.056415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.189588"
                                 y3="0.334101"
                                 z3="-0.985048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.42896"
                                 y3="2.433084"
                                 z3="0.807201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.326823"
                                 y3="0.736368"
                                 z3="-0.451383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.884623"
                                 y3="-2.073931"
                                 z3="-0.548753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.638675"
                                 y3="2.978687"
                                 z3="0.280101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.56476"
                                 y3="2.147487"
                                 z3="-0.351565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.279073"
                                 y3="-0.13715"
                                 z3="-1.070606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.05835"
                                 y3="-1.517665"
                                 z3="-1.12719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.693323"
                                 y3="1.09137"
                                 z3="1.930959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.024655"
                                 y3="-1.43716"
                                 z3="1.936538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.777029"
                                 y3="0.082561"
                                 z3="1.34472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.886571"
                                 y3="-1.254618"
                                 z3="-1.43206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.912773"
                                 y3="-2.108763"
                                 z3="0.129385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.401614"
                                 y3="2.209359"
                                 z3="0.064089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.581113"
                                 y3="1.32568"
                                 z3="-1.471609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.247691"
                                 y3="-1.852051"
                                 z3="-0.813728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.087623"
                                 y3="-0.999454"
                                 z3="0.738511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.771563"
                                 y3="1.653346"
                                 z3="0.700493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.735281"
                                 y3="2.477555"
                                 z3="-0.87566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.285091"
                                 y3="0.465851"
                                 z3="-0.894124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.958486"
                                 y3="0.291209"
                                 z3="-2.069242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.698681"
                                 y3="3.099688"
                                 z3="1.281069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.713004"
                                 y3="-3.155575"
                                 z3="-0.549165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.829652"
                                 y3="4.05356"
                                 z3="0.366448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.490044"
                                 y3="2.560328"
                                 z3="-0.770033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.193637"
                                 y3="0.295541"
                                 z3="-1.493674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.79393"
                                 y3="-2.174502"
                                 z3="-1.60293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                        </bondArray>
                        <formula concise="C19H19NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.20939999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H19NO/c21-19-15-11-5-7-12-6-4-10-14(16(12)15)17-18(19)20(17)13-8-2-1-3-9-13/h4-7,10-11,13,17-18H,1-3,8-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,18,21,19,20,7,8,15,17,16,5,6,13,10,3,4,9,2,1/E:(2,3)(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.3,15.3,16.3,19.3,21.1/rA:40O1NCCCC3CCC3C3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s3;s5;s5;s1s4;s6;s7;s8;s9s10;s11s12;s6;s10;s13;s15;s16s18;s16;s17s20;s3;s4;s5;s7;s7;s8;s8;s11;s11;s12;s12;s14;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5752067 0.1924730 0.1578622</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= 13530 NPrTT= 69133 LenC2= 11965 LenP2D= 38570.</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= 248 RedAO= T EigKep= 3.27D-04 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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= 240 241 241 241 241 MxSgAt= 40 MxSgA2= 40.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-863.889076837015</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.999161867878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110085030863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.083710411492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084548543615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-861.605867411005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.477843000487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-863.916613872213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.310746461208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.180460302083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.263846429870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.212259576403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031799274320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.218483478060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006223901657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.219066870046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000583391986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.219122848648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055978602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.219126935911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004087263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.219177056659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050120748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.219182559070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005502411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.219181915274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000643796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.219182695610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000780336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.219182700913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.219182701215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.219182701265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-864.219182701286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-864.219182701</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.598086159161e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.177623224565e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.869206641983e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206530 IEndB=      206530 NGot=   402653184 MDV=   402525047</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402525047 LenY=   402463102</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652532 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 790000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 6.71D+02 1.28D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.55D+02 1.87D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.03D+00 9.17D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 4.37D-04 1.47D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 5.44D-08 1.41D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 4.61D-12 1.14D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.76D-15 3.62D-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 571 with 123 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 215.53 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">265.474 -5.995 244.331 32.166 7.995 136.793</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">445.370 -27.574 553.678 100.967 16.606 264.956</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">PT5510.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-14T04:41:46.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-18.74877 -14.01302 -9.98501 -9.94722 -9.93884 -9.93160 -9.92926 -9.92721 -9.92618 -9.92130 -9.92098 -9.91670 -9.91660 -9.91632 -9.91554 -9.91509 -9.89283 -9.89139 -9.89081 -9.88943 -9.88797 -0.94295 -0.89369 -0.80730 -0.75972 -0.75548 -0.72404 -0.68588 -0.68227 -0.67533 -0.66789 -0.62067 -0.59804 -0.57600 -0.56112 -0.55350 -0.54552 -0.52668 -0.49688 -0.47720 -0.47495 -0.46651 -0.45611 -0.44633 -0.41604 -0.41082 -0.40069 -0.39327 -0.38891 -0.38458 -0.37861 -0.37359 -0.36590 -0.36117 -0.35730 -0.35101 -0.34213 -0.33595 -0.33153 -0.31762 -0.30889 -0.30573 -0.30215 -0.29763 -0.29391 -0.28705 -0.27594 -0.26770 -0.25958 -0.24990 -0.23312 -0.21092 -0.20594 -0.18899</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="174">-0.10467 -0.05601 -0.05095 -0.00828 0.04175 0.07416 0.07901 0.08731 0.09170 0.09741 0.10114 0.10448 0.10533 0.11318 0.11873 0.12132 0.13256 0.13417 0.13967 0.14503 0.14797 0.15039 0.15909 0.16402 0.17258 0.17925 0.18187 0.19030 0.19180 0.19502 0.19987 0.20274 0.21086 0.21387 0.21581 0.22033 0.22322 0.23392 0.23794 0.24231 0.24444 0.25573 0.26170 0.26878 0.27639 0.27838 0.29065 0.29614 0.29958 0.30292 0.30440 0.31442 0.32126 0.32666 0.32877 0.33341 0.33966 0.34521 0.34896 0.35234 0.35541 0.36031 0.36463 0.36971 0.37068 0.37622 0.38184 0.38996 0.39473 0.39977 0.41258 0.41410 0.41614 0.42430 0.42825 0.43533 0.43853 0.44802 0.45736 0.46308 0.47587 0.48971 0.49373 0.49753 0.50080 0.50896 0.52541 0.53563 0.54025 0.56493 0.57247 0.58049 0.60493 0.61112 0.62203 0.62708 0.63056 0.64203 0.66208 0.68207 0.69539 0.70427 0.71920 0.73109 0.75434 0.76765 0.79057 0.80559 0.81414 0.83895 0.85217 0.85714 0.89029 0.89710 0.90043 0.93007 0.94639 0.95136 0.95289 0.96015 0.97476 0.97989 0.98714 0.99820 1.00281 1.01026 1.02753 1.06546 1.08618 1.10117 1.11072 1.12514 1.13103 1.15629 1.15839 1.17350 1.19109 1.19205 1.21855 1.22653 1.22745 1.23857 1.26132 1.27285 1.28665 1.32918 1.40696 1.42202 1.43287 1.46288 1.53713 1.56988 1.68870 22.27596 22.46661 22.48058 22.50977 22.57791 22.58176 22.60240 22.60635 22.61209 22.61528 22.66553 22.67161 22.67409 22.68507 22.69921 22.70667 22.73248 22.76749 22.79364 31.54034 41.55547</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.207597 -0.169344 -0.353850 -0.275861 0.014833 0.499709 -0.455109 -0.446880 -0.029782 0.016283 -0.396540 -0.395586 0.229920 -0.387070 -0.484153 0.440762 -0.400770 -0.242541 -0.457544 -0.445468 -0.240640 0.247492 0.267245 0.169985 0.212386 0.219064 0.201532 0.215591 0.205229 0.190682 0.190106 0.202964 0.199673 0.193634 0.243186 0.280494 0.229799 0.241500 0.241930 0.234738</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.207597 -0.169344 -0.106358 -0.008616 0.184817 0.499709 -0.023659 -0.029757 -0.029782 0.016283 -0.000629 -0.002516 0.229920 0.006238 -0.240967 0.440762 -0.120276 -0.012743 -0.216044 -0.203538 -0.005902</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.09986430e-01 1.48569760e+00 1.50000236e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.65473564e+02 -5.99532222e+00 2.44330589e+02 3.21657011e+01 7.99452947e+00 1.36793091e+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">-9.5307 -3.1680 -0.0007 -0.0005 0.0005 8.2400 37.4844 38.7393 61.5376</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="114">37.2978 38.7077 61.5013 80.7593 119.5197 149.7355 173.2942 211.0950 223.2257 225.3976 265.4735 305.9496 333.2287 362.0640 391.7837 414.0162 426.1806 437.3916 447.1376 469.2337 472.3973 485.3115 513.5721 527.0310 551.4680 587.0162 623.7920 637.5180 671.8224 722.1003 761.4166 779.7465 785.9723 787.7665 794.5132 797.4808 808.7355 815.8408 847.7883 860.8518 878.8897 895.9150 905.0606 920.0498 922.7561 955.1376 970.8933 984.8562 994.8448 1002.6424 1037.4183 1042.8740 1046.3168 1051.7719 1076.7087 1082.8711 1087.3954 1106.6987 1111.2973 1133.8714 1157.2457 1167.4066 1186.2172 1190.8088 1195.8109 1230.2748 1241.9116 1249.6671 1253.1337 1257.7876 1287.0003 1304.3803 1307.3051 1323.6705 1332.6600 1339.4279 1340.1783 1343.4851 1356.2689 1369.2595 1384.3715 1405.6256 1420.7876 1435.1468 1461.9724 1462.2325 1464.2435 1464.7884 1472.5368 1481.0705 1519.3016 1566.4412 1588.1476 1605.5371 1628.3210 2848.1262 2964.8672 2967.2335 2971.1889 2980.4237 2983.8185 3028.6226 3032.1088 3037.2284 3042.0788 3050.4939 3073.4533 3106.1998 3122.8380 3126.4223 3131.7803 3146.3709 3158.9203 3164.0359</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">3.4229 5.1687 3.8378 5.2877 3.8669 4.4492 4.1755 5.0109 2.5785 2.1900 3.4239 6.7985 2.0347 3.9019 6.5650 4.2976 4.4695 3.7954 2.6935 3.3922 3.7503 3.8394 1.9640 6.1970 6.3346 4.2689 3.7734 4.9865 4.0025 4.4118 1.6302 2.7724 3.0431 1.6190 3.4144 2.6076 4.6084 3.3532 1.9769 2.5379 1.6162 1.5667 2.2232 1.5104 1.8022 1.4281 3.1307 1.3881 2.1341 1.4280 2.0705 2.2053 1.7737 1.0793 1.9054 1.4338 2.9719 1.9255 2.5200 2.1312 2.0908 1.4335 1.2899 1.4491 1.4187 1.5219 1.3656 1.5907 1.2907 1.2753 2.2432 1.3415 1.2336 1.8073 1.4338 1.5087 1.6118 1.7078 1.8285 1.7029 3.4674 3.9805 5.0705 2.5422 1.7383 1.4133 1.0889 1.0928 1.0842 1.0941 4.8893 8.3715 6.1387 7.4283 7.1148 1.0812 1.0633 1.0643 1.0620 1.0602 1.0614 1.0970 1.0952 1.1017 1.1033 1.1031 1.0881 1.0903 1.0869 1.0878 1.0911 1.0912 1.0991 1.0985</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0028 0.0046 0.0086 0.0203 0.0325 0.0588 0.0739 0.1316 0.0757 0.0656 0.1422 0.3749 0.1331 0.3014 0.5937 0.4340 0.4783 0.4278 0.3173 0.4401 0.4931 0.5328 0.3052 1.0142 1.1350 0.8667 0.8651 1.1941 1.0644 1.3554 0.5569 0.9932 1.1076 0.5920 1.2699 0.9771 1.7759 1.3150 0.8372 1.1081 0.7355 0.7409 1.0730 0.7533 0.9041 0.7676 1.7387 0.7933 1.2444 0.8458 1.3129 1.4131 1.1441 0.7034 1.3015 0.9906 2.0704 1.3895 1.8336 1.6143 1.6498 1.1510 1.0694 1.2107 1.1953 1.3572 1.2410 1.4636 1.1942 1.1887 2.1891 1.3447 1.2421 1.8657 1.5003 1.5948 1.7056 1.8161 1.9817 1.8811 3.9153 4.6337 6.0306 3.0850 2.1890 1.7804 1.3756 1.3815 1.3852 1.4141 6.6494 12.1027 9.1223 11.2819 11.1146 5.1675 5.5070 5.5210 5.5236 5.5487 5.5676 5.9287 5.9325 5.9877 6.0157 6.0481 6.0556 6.1980 6.2451 6.2646 6.3051 6.3649 6.4621 6.4793</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">0.0537 1.8096 0.1698 2.6365 0.1884 0.0542 3.2883 1.2981 0.3355 0.4131 1.2723 6.2768 0.6380 2.5138 2.4032 1.3739 0.9806 0.2834 5.6663 0.4092 1.6799 3.9034 0.8481 3.6670 4.4337 0.8088 8.2928 3.8588 6.6672 3.3439 15.3597 31.1769 15.5890 2.2406 4.2321 3.2295 24.4667 11.6590 8.9817 51.2398 1.1083 11.5772 4.6830 0.5973 0.4867 0.2337 1.8577 0.3716 14.0800 0.4846 1.9568 32.1225 0.0640 0.0966 1.4844 3.8585 55.9475 5.8443 0.5066 25.4130 6.2101 2.5866 9.3734 4.2788 0.7726 3.2384 1.6469 4.2208 2.7485 0.7589 91.9000 5.6838 2.4023 22.2742 1.6361 11.8647 2.6077 11.3652 35.4960 9.7808 3.0277 11.7274 4.5689 9.4531 9.0833 7.1159 7.2135 8.9367 21.4161 3.3246 30.0690 153.0693 7.7542 47.8901 5.6428 68.6640 36.4440 44.1971 35.0662 25.6347 18.9028 68.4649 76.9729 9.9296 2.5310 108.9269 16.5943 17.9105 5.2156 2.0224 16.2230 10.2049 33.1012 23.1243</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="13680">0.04 0.02 -0.04 -0.01 0.04 0.02 -0.01 0.03 0.03 0.00 0.03 0.02 -0.01 0.05 0.01 -0.02 0.01 0.04 -0.01 -0.03 0.16 -0.01 -0.03 -0.15 0.03 0.02 -0.02 0.00 0.01 0.01 -0.01 -0.02 0.14 0.00 -0.03 -0.20 0.03 0.02 -0.04 -0.01 -0.12 -0.05 -0.06 0.00 0.10 0.00 0.00 0.01 0.07 0.02 -0.09 -0.08 -0.01 0.12 -0.05 -0.01 0.07 0.03 0.00 -0.05 0.07 0.01 -0.10 -0.01 0.03 0.03 0.00 0.03 0.02 -0.01 0.18 0.01 -0.01 -0.17 0.18 -0.01 0.03 0.29 0.00 0.03 -0.25 -0.02 -0.16 -0.14 -0.01 -0.09 0.25 -0.01 0.12 0.14 0.01 0.11 -0.22 -0.01 -0.10 -0.32 -0.01 -0.10 -0.08 -0.03 -0.26 -0.04 -0.09 0.00 0.13 0.09 0.02 -0.12 -0.11 -0.02 0.16 -0.05 -0.02 0.08 0.03 -0.01 -0.05 0.10 0.01 -0.14 -0.09 -0.01 0.20 -0.03 -0.03 0.10 -0.01 -0.02 0.11 -0.01 -0.03 0.11 -0.02 -0.03 0.04 0.01 -0.01 0.08 -0.05 0.00 -0.05 -0.08 0.00 0.06 -0.03 -0.01 0.12 0.04 0.00 0.01 -0.05 0.02 -0.17 -0.08 0.02 -0.05 0.03 0.00 0.02 -0.12 0.05 -0.16 0.00 -0.02 0.09 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                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="114">53.66 55.69 88.49 116.19 171.96 215.44 249.33 303.72 321.17 324.30 381.96 440.19 479.44 520.93 563.69 595.68 613.18 629.31 643.33 675.12 679.67 698.25 738.91 758.28 793.44 844.58 897.50 917.25 966.60 1038.94 1095.51 1121.88 1130.84 1133.42 1143.13 1147.40 1163.59 1173.81 1219.78 1238.57 1264.52 1289.02 1302.18 1323.74 1327.64 1374.23 1396.90 1416.99 1431.36 1442.58 1492.61 1500.46 1505.41 1513.26 1549.14 1558.01 1564.52 1592.29 1598.91 1631.39 1665.02 1679.64 1706.70 1713.31 1720.50 1770.09 1786.83 1797.99 1802.98 1809.67 1851.70 1876.71 1880.92 1904.46 1917.40 1927.14 1928.22 1932.97 1951.37 1970.06 1991.80 2022.38 2044.19 2064.85 2103.45 2103.82 2106.72 2107.50 2118.65 2130.93 2185.93 2253.76 2284.99 2310.01 2342.79 4097.81 4265.78 4269.18 4274.87 4288.16 4293.04 4357.51 4362.52 4369.89 4376.87 4388.97 4422.01 4469.12 4493.06 4498.22 4505.93 4526.92 4544.98 4552.34</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.330207</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.346799</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.347743</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.285802</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-863.888976</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-863.872384</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-863.871439</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-863.933381</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">217.620</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">69.222</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">130.367</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.757</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.175</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">215.842</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">63.260</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">53.436</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.398</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.324</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.973</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.408</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.962</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.872</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.609</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.933</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.108</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.618</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.903</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.676</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.627</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.875</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.399</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.643</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.824</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.034</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.649</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.806</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.933</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.650</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.802</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.915</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.671</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.736</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.626</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.696</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.662</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.384</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.715</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.609</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.244</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.736</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.550</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.113</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.759</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.488</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.993</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.778</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.440</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.913</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.788</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.413</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.871</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.798</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.389</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.835</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.806</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.367</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.804</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.826</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.318</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.740</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.829</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.311</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.731</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.841</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.283</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.696</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.869</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.220</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.625</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.882</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.190</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.594</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.907</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.136</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.541</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.944</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.059</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.473</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.265973e+21</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">20.424838</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">47.029928</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.223401e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">5.349085</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">12.316724</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.181351e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.258520</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.015944</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.656497e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.817233</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.697259</scalar>
                     </list>
                  </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">0.2796 3.7763 0.0381</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7868</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.7867 -126.8868 -123.2609</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.0418 8.1249 6.0331</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.5247 -8.5753 -4.9494 -2.0418 8.1249 6.0331</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-26.9988 56.4251 4.2496 -10.6337 -2.5288 -37.1357 16.1521 -2.5282 -14.2743 -5.7048</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6541.6251 -2083.3419 -566.0946 -12.4670 183.1250 -45.8888 84.2606 0.5908 -10.1459 -1391.9105 -1232.7203 -448.3666 6.2546 32.4373 14.7008</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-864.2191827</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.21E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.513E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3302068</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3467992</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H19N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1430208 1.477907 0.1222917</array>
                  <array dataType="xsd:double"
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.79" size="3">-0.000005493 -0.000006745 -0.000001269</array>
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                        id="a2"
                        x3="1.205837"
                        y3="-0.160135"
                        z3="0.086736"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.369253"
                        y3="0.434387"
                        z3="1.211104"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.543012"
                        y3="-1.078657"
                        z3="1.112071"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.691658"
                        y3="-0.029413"
                        z3="0.253915"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.925338"
                        y3="1.046167"
                        z3="0.802687"/>
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                        x3="3.38323"
                        y3="-1.20041"
                        z3="-0.476587"/>
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                        x3="3.139031"
                        y3="1.328963"
                        z3="-0.328523"/>
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                        x3="-0.583731"
                        y3="-1.919887"
                        z3="0.590722"/>
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                        x3="-1.908886"
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                        z3="0.141365"/>
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                        y3="-1.05927"
                        z3="-0.418443"/>
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                        y3="1.477814"
                        z3="-0.268067"/>
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                        y3="-1.200648"
                        z3="-0.007756"/>
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                        x3="5.384838"
                        y3="0.303848"
                        z3="-0.988405"/>
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                        id="a15"
                        x3="-1.173715"
                        y3="2.409226"
                        z3="1.005545"/>
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                        z3="-0.357872"/>
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                        z3="0.529407"/>
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                        x3="-3.322814"
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                        z3="-1.031345"/>
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                        y3="-0.064797"
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                        x3="3.044279"
                        y3="-1.197751"
                        z3="-1.531283"/>
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                        x3="3.061672"
                        y3="-2.163975"
                        z3="-0.036468"/>
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                        id="a27"
                        x3="2.64604"
                        y3="2.157446"
                        z3="0.217099"/>
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                        id="a28"
                        x3="2.795899"
                        y3="1.384557"
                        z3="-1.380293"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.395531"
                        y3="-1.889722"
                        z3="-0.977263"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.264515"
                        y3="-1.149453"
                        z3="0.634204"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.007155"
                        y3="1.505264"
                        z3="0.792088"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.978925"
                        y3="2.442931"
                        z3="-0.719494"/>
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                        id="a33"
                        x3="6.483563"
                        y3="0.404853"
                        z3="-0.897004"/>
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                        id="a34"
                        x3="5.145798"
                        y3="0.345235"
                        z3="-2.070935"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.425759"
                        y3="3.023486"
                        z3="1.520779"/>
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                        id="a36"
                        x3="-2.59024"
                        y3="-3.03638"
                        z3="-0.743866"/>
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                        id="a37"
                        x3="-2.540941"
                        y3="4.087507"
                        z3="0.695367"/>
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                        id="a38"
                        x3="-4.24141"
                        y3="2.717534"
                        z3="-0.533377"/>
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                        id="a39"
                        x3="-4.999773"
                        y3="0.527389"
                        z3="-1.414346"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.655691"
                        y3="-1.936163"
                        z3="-1.706473"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.20939999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H19NO/c21-19-15-11-5-7-12-6-4-10-14(16(12)15)17-18(19)20(17)13-8-2-1-3-9-13/h4-7,10-11,13,17-18H,1-3,8-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,18,21,19,20,7,8,15,17,16,5,6,13,10,3,4,9,2,1/E:(2,3)(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.3,15.3,16.3,19.3,21.1/rA:40O1NCCCC3CCC3C3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s3;s5;s5;s1s4;s6;s7;s8;s9s10;s11s12;s6;s10;s13;s15;s16s18;s16;s17s20;s3;s4;s5;s7;s7;s8;s8;s11;s11;s12;s12;s14;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
