<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000165181</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.1049"
                        y3="0.7949"
                        z3="1.6499"/>
                  <atom elementType="O" id="a2" x3="1.2469" y3="3.7524" z3="0.2795"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.4163"
                        y3="-0.0556"
                        z3="0.4982"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.7999"
                        y3="2.6375"
                        z3="-1.7074"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.6807"
                        y3="-2.2618"
                        z3="0.4109"/>
                  <atom elementType="C" id="a6" x3="0.5657" y3="0.0345" z3="0.6709"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.4916"
                        y3="-1.8916"
                        z3="-0.3250"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.5405"
                        y3="-0.3835"
                        z3="-0.3662"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.1507"
                        y3="-0.6902"
                        z3="1.9725"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.7966"
                        y3="-0.5289"
                        z3="0.1057"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.5205"
                        y3="-2.2323"
                        z3="-1.4381"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.5220"
                        y3="-1.5474"
                        z3="1.7510"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.8064"
                        y3="-1.5371"
                        z3="-0.9555"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.5545"
                        y3="1.5365"
                        z3="0.8388"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.2794"
                        y3="0.4103"
                        z3="-1.1485"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.0218"
                        y3="-0.0582"
                        z3="0.5902"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.8231"
                        y3="-3.7033"
                        z3="0.5709"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.2712"
                        y3="2.3875"
                        z3="0.0909"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.0186"
                        y3="-1.9600"
                        z3="-1.5061"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.1644"
                        y3="1.8766"
                        z3="-0.9848"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.2184"
                        y3="-0.5116"
                        z3="0.0286"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.2167"
                        y3="-1.4423"
                        z3="-1.0152"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.0623"
                        y3="4.2611"
                        z3="0.1087"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.9492"
                        y3="1.1125"
                        z3="-0.1198"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.8121"
                        y3="-2.3083"
                        z3="0.4396"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.3899"
                        y3="-1.3692"
                        z3="2.3819"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.3581"
                        y3="0.0436"
                        z3="2.7622"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.3596"
                        y3="-3.3150"
                        z3="-1.4977"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.8171"
                        y3="-1.8559"
                        z3="-2.4228"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.3614"
                        y3="-0.8446"
                        z3="1.8284"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.6224"
                        y3="-2.2483"
                        z3="2.5890"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.0223"
                        y3="1.9425"
                        z3="1.6648"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.9636"
                        y3="0.0203"
                        z3="-1.8918"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.9815"
                        y3="-4.1547"
                        z3="1.1086"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.7428"
                        y3="-3.9331"
                        z3="1.1194"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.9059"
                        y3="-4.1881"
                        z3="-0.4079"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.0383"
                        y3="-2.7063"
                        z3="-2.2950"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.1570"
                        y3="-1.7849"
                        z3="-1.4402"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.0410"
                        y3="0.9463"
                        z3="1.8651"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.0068"
                        y3="5.3518"
                        z3="0.0471"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.7017"
                        y3="4.0226"
                        z3="0.9650"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.5204"
                        y3="3.9051"
                        z3="-0.8217"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.1720"
                        y3="0.9188"
                        z3="-1.1739"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.2522"
                        y3="1.9523"
                        z3="-0.0327"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.8794"
                        y3="1.3766"
                        z3="0.3908"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
               </bondArray>
               <formula concise="C 19 H 21 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2075999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,24,23,19,22,9,12,11,15,14,13,8,7,20,21,18,10,16,6,5,4,1,3,2/CRV:4.3,5.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:45OOOO1NCCC3CC3CCC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s6;s6;s7;s5s9;s10s11;s6;s8;s1s10;s5;s2s14;s13;s4s15s18;s3s16;s19s21;s2;s3;s7;s9;s9;s11;s11;s12;s12;s14;s15;s17;s17;s17;s19;s22;s1;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13710.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=000165181.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000165181</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 19 21 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">16 39 18 23 21 24 20 7 12 17 8 9 10 14 8 11 25 15 12 26 27 13 16 13 28 29 30 31 19 18 32 20 33 21 34 35 36 20 22 37 22 38 40 41 42 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.363 0.9724 1.3781 1.4149 1.3651 1.4249 1.2268 1.4466 1.5269 1.4573 1.4834 1.6005 1.5788 1.5114 1.5095 1.5159 1.1045 1.3372 1.6323 1.0988 1.0978 1.4638 1.3991 1.5738 1.0962 1.0951 1.0975 1.0971 1.3969 1.3406 1.0862 1.4799 1.0829 1.3974 1.096 1.0952 1.0954 1.4886 1.3944 1.0861 1.3985 1.0873 1.0946 1.095 1.0965 1.0947 1.0948 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">16 18 21 7 7 12 8 8 8 9 9 10 5 5 5 8 8 11 6 6 7 6 6 6 12 12 26 6 6 13 7 7 7 13 13 28 5 5 5 9 9 30 10 10 11 6 6 18 8 8 20 1 1 10 5 5 5 34 34 35 2 2 14 13 13 22 4 4 15 3 3 16 19 19 21 2 2 2 40 40 41 3 3 3 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">39 23 24 12 17 17 9 10 14 10 14 14 8 11 25 11 25 25 7 15 15 12 26 27 26 27 27 13 16 16 13 28 29 28 29 29 9 30 31 30 31 31 11 19 19 18 32 32 20 33 33 10 21 21 34 35 36 35 36 36 14 20 20 22 37 37 15 18 18 16 22 22 21 38 38 40 41 42 41 42 42 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">109.161 110.8477 116.9254 103.9639 112.9117 112.1228 101.5829 102.4845 111.2578 116.4191 111.2445 112.8301 104.0602 147.4148 93.2672 103.0178 114.5667 91.6853 103.9549 127.2181 128.8268 115.7538 109.2518 110.5735 107.9217 106.8541 106.0119 120.7359 120.7698 118.484 102.454 110.8498 114.1724 109.2207 110.6249 109.2892 116.8802 106.3804 111.2212 107.2585 107.9834 106.5738 121.3931 120.0041 118.4914 124.3958 117.3789 118.0906 118.7199 122.4721 118.8065 122.2235 117.6025 120.1018 112.7199 110.1562 110.3069 108.2227 108.3091 106.9275 122.884 116.7051 120.4013 119.632 120.6659 119.6838 120.6065 121.5738 117.8149 120.3172 118.6949 120.987 120.7227 119.2398 120.0267 107.8559 111.5679 111.8566 107.3318 107.5861 110.4199 110.4079 110.868 108.277 109.9934 108.6169 108.6115</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="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">39 39 23 23 18 18 18 24 24 21 21 21 12 12 12 17 17 17 7 7 7 17 17 17 7 7 7 12 12 12 9 9 10 10 14 14 8 8 8 10 10 10 14 14 14 8 8 9 9 14 14 8 8 9 9 10 10 5 5 11 11 25 25 5 5 5 8 8 8 25 25 25 6 6 7 7 6 6 6 26 26 26 27 27 27 6 6 16 16 6 6 13 13 7 7 28 28 29 29 10 10 11 11 6 6 32 32 8 8 33 33 1 1 10 10 2 2 14 14 13 13 37 37 3 3 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">16 16 18 18 23 23 23 21 21 24 24 24 7 7 7 7 7 7 12 12 12 12 12 12 17 17 17 17 17 17 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 13 13 13 13 13 13 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="127">10 21 14 20 40 41 42 16 22 43 44 45 8 11 25 8 11 25 9 30 31 9 30 31 34 35 36 34 35 36 7 15 7 15 7 15 12 26 27 12 26 27 12 26 27 13 16 13 16 13 16 18 32 18 32 18 32 6 15 6 15 6 15 13 28 29 13 28 29 13 28 29 20 33 20 33 5 30 31 5 30 31 5 30 31 11 19 11 19 1 21 1 21 10 19 10 19 10 19 22 37 22 37 2 20 2 20 4 18 4 18 3 22 3 22 4 15 4 15 21 38 21 38 19 38 19 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="127">-175.8956 1.015 -60.006 121.116 -167.6554 74.7067 -49.5412 89.9986 -90.3577 63.7441 -58.4139 -177.4663 58.0067 -156.6063 -58.3263 179.769 -34.8441 63.436 2.0258 -117.6896 126.6469 -120.2593 120.0253 4.3617 -59.8612 179.1528 61.3427 57.1791 -63.8068 178.3831 57.4753 -122.6738 -63.2261 116.6248 175.9403 -4.2088 1.1184 -120.9127 122.781 111.4975 -10.5335 -126.8398 -117.3562 120.6128 4.3065 15.9244 -162.8887 -93.93 87.2568 135.668 -43.1452 3.8404 -171.8481 116.3227 -59.3658 -110.7073 73.6042 -102.1434 78.009 96.1561 -83.6915 -1.8268 178.3256 152.959 36.5434 -87.4019 -61.4813 -177.8969 58.1577 54.2216 -62.1939 173.8607 1.1036 -179.3535 -179.0821 0.4608 -34.7137 84.5322 -160.9558 88.0226 -152.7315 -38.2195 -158.3435 -39.0977 75.4144 8.1478 -175.7484 -173.0124 3.0914 -6.7335 176.4311 174.427 -2.4083 15.3665 -160.7946 132.9481 -43.213 -106.7196 77.1193 -1.6591 179.9038 174.5569 -3.8802 -179.371 -0.533 -3.7107 175.1272 -178.0956 2.6887 2.3445 -176.8711 2.9994 -176.636 179.9785 0.3431 -3.2455 175.9621 177.8468 -2.9455 -0.4575 -179.2636 177.9951 -0.811 -178.4768 0.3199 1.1645 179.9611</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="127">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">270</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17391 NPrTT= 88977 LenC2= 15528 LenP2D= 49454.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 282 RedAO= T EigKep= 2.89D-04 NBF= 282</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 17 out of a maximum of 270</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="129">0.00307 0.00419 0.00749 0.00881 0.00938 0.00965 0.01064 0.01164 0.01229 0.01311 0.01408 0.01579 0.01740 0.01900 0.01957 0.02105 0.02125 0.02140 0.02147 0.02162 0.02169 0.02204 0.02273 0.02334 0.02532 0.02804 0.03910 0.04327 0.04553 0.04816 0.05031 0.05477 0.05515 0.05750 0.06067 0.07090 0.07144 0.07493 0.07640 0.07750 0.07949 0.08334 0.08611 0.09523 0.09953 0.10164 0.10173 0.10307 0.10716 0.10759 0.11974 0.13171 0.15125 0.15646 0.15871 0.15973 0.15995 0.15999 0.16001 0.16004 0.16018 0.16065 0.16094 0.16150 0.16211 0.16442 0.17117 0.17404 0.20266 0.20993 0.22018 0.22121 0.22760 0.23333 0.23706 0.24298 0.24430 0.24753 0.24937 0.25003 0.25084 0.25376 0.26922 0.27659 0.28074 0.28920 0.29186 0.29963 0.30949 0.32307 0.32915 0.33698 0.33850 0.33905 0.33953 0.33975 0.34019 0.34059 0.34113 0.34180 0.34197 0.34223 0.34257 0.34261 0.34282 0.34288 0.34413 0.34482 0.34931 0.35238 0.35277 0.35581 0.35695 0.36582 0.37527 0.40444 0.42556 0.43415 0.44462 0.45969 0.46474 0.47496 0.49395 0.50975 0.52254 0.53193 0.53909 0.57979 0.90355</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.82748213D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00096205 0.00000064</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000038 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="262">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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>
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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">0.000089 0.000018 0.005222 0.000962</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.873204e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 19 21 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">16 39 18 23 21 24 20 7 12 17 8 9 10 14 8 11 25 15 12 26 27 13 16 13 28 29 30 31 19 18 32 20 33 21 34 35 36 20 22 37 22 38 40 41 42 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.4056 0.9959 1.3949 1.4638 1.4135 1.4635 1.2696 1.4886 1.5552 1.4827 1.4838 1.64 1.5933 1.5077 1.5152 1.5424 1.1132 1.3562 1.6136 1.1047 1.105 1.4637 1.4101 1.5738 1.1065 1.1041 1.1034 1.1065 1.4085 1.3738 1.0925 1.4788 1.0948 1.426 1.1206 1.1035 1.1044 1.5124 1.4168 1.0957 1.4017 1.0938 1.0996 1.1082 1.1079 1.1066 1.1066 1.0997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">16 18 21 7 7 12 8 8 8 9 9 10 5 5 5 8 8 11 6 6 7 6 6 6 12 12 26 6 6 13 7 7 7 13 13 28 5 5 5 9 9 30 10 10 11 6 6 18 8 8 20 1 1 10 5 5 5 34 34 35 2 2 14 13 13 22 4 4 15 3 3 16 19 19 21 2 2 2 40 40 41 3 3 3 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">39 23 24 12 17 17 9 10 14 10 14 14 8 11 25 11 25 25 7 15 15 12 26 27 26 27 27 13 16 16 13 28 29 28 29 29 9 30 31 30 31 31 11 19 19 18 32 32 20 33 33 10 21 21 34 35 36 35 36 36 14 20 20 22 37 37 15 18 18 16 22 22 21 38 38 40 41 42 41 42 42 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">107.4061 116.8013 117.6164 98.8249 111.9066 112.9263 98.3737 99.71 114.0499 116.9972 113.3101 112.727 105.295 140.0904 101.2057 102.8529 107.2593 96.7575 102.8281 126.1112 131.0179 113.3138 109.9545 107.9926 112.1947 105.6611 107.3775 122.0938 120.1321 117.5034 98.3121 114.1851 114.2023 108.5579 112.4414 108.7498 117.608 106.979 108.3199 107.382 108.1666 108.0462 121.8486 119.3453 118.3082 120.9116 116.9486 122.1314 120.0471 122.9853 116.9621 120.7336 117.6744 121.5909 113.6764 109.6513 108.995 108.4627 108.0817 107.8048 125.3093 111.6788 123.0119 122.2236 118.8122 118.949 122.1178 122.0314 115.8498 112.5259 126.6787 120.7952 118.4111 120.1362 121.4303 105.1414 111.1722 111.1185 109.9973 110.1096 109.2451 110.8521 110.8619 105.5423 109.8139 109.8375 109.8536</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="126">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">39 39 23 23 18 18 18 24 24 21 21 21 12 12 12 17 17 17 7 7 7 17 17 17 7 7 7 12 12 12 9 9 10 10 14 14 8 8 8 10 10 10 14 14 14 8 8 9 9 14 14 8 8 9 9 10 10 5 5 11 11 25 25 5 5 5 8 8 8 25 25 25 6 6 7 7 6 6 6 26 26 26 27 27 27 6 6 16 16 6 6 13 13 7 7 28 28 29 29 10 10 11 11 6 6 32 32 8 8 33 33 1 1 10 10 2 2 14 14 13 13 37 37 3 3 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">16 16 18 18 23 23 23 21 21 24 24 24 7 7 7 7 7 7 12 12 12 12 12 12 17 17 17 17 17 17 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 13 13 13 13 13 13 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="126">10 21 14 20 40 41 42 16 22 43 44 45 8 11 25 8 11 25 9 30 31 9 30 31 34 35 36 34 35 36 7 15 7 15 7 15 12 26 27 12 26 27 12 26 27 13 16 13 16 13 16 18 32 18 32 18 32 6 15 6 15 6 15 13 28 29 13 28 29 13 28 29 20 33 20 33 5 30 31 5 30 31 5 30 31 11 19 11 19 1 21 1 21 10 19 10 19 10 19 22 37 22 37 2 20 2 20 4 18 4 18 3 22 3 22 4 15 4 15 21 38 21 38 19 38 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="126">-179.8208 -0.1821 -1.1833 178.7729 -178.6778 62.3277 -59.5775 178.7613 -1.3466 61.892 -60.339 -179.2357 51.8199 -174.833 -59.7568 170.9849 -55.6681 59.4082 15.1751 -105.6333 138.1166 -103.2242 135.9674 19.7173 -50.2511 -171.8355 70.3697 60.2131 -61.3714 -179.1662 58.5886 -119.2448 -60.7977 121.3689 178.8326 0.9992 5.6318 -120.8152 122.313 111.0773 -15.3697 -132.2416 -115.1626 118.3905 1.5186 8.7926 -165.0809 -95.862 90.2645 130.1203 -43.7532 -0.1434 178.8284 111.3217 -69.7064 -112.9219 66.05 -106.7123 70.9678 101.8786 -80.4413 0.5012 178.1813 162.9404 48.2192 -77.8087 -63.0711 -177.7923 56.1798 46.4094 -68.3118 165.6603 -1.6933 177.4256 -178.893 0.2259 -49.1889 71.4097 -172.2083 76.0632 -163.3382 -46.9562 -167.2327 -46.6341 69.748 17.7714 -170.4621 -168.2018 3.5647 -9.7741 170.6016 176.0765 -3.5479 10.8843 -160.9644 129.9488 -41.8999 -109.6863 78.465 -0.8454 -179.4093 171.2126 -7.3513 -179.9816 0.067 1.1007 -178.8507 -178.9203 1.4383 1.9089 -177.7324 1.0207 -178.8785 -179.3439 0.7569 -0.2764 179.3653 179.6809 -0.6774 -2.0013 179.6957 176.5607 -1.7422 -177.8106 0.4693 2.0733</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.1049"
                                 y3="0.7949"
                                 z3="1.6499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.2469" y3="3.7524" z3="0.2795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.4163"
                                 y3="-0.0556"
                                 z3="0.4982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.7999"
                                 y3="2.6375"
                                 z3="-1.7074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.6807"
                                 y3="-2.2618"
                                 z3="0.4109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.5657" y3="0.0345" z3="0.6709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.4916"
                                 y3="-1.8916"
                                 z3="-0.3250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.5405"
                                 y3="-0.3835"
                                 z3="-0.3662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.1507"
                                 y3="-0.6902"
                                 z3="1.9725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.7966"
                                 y3="-0.5289"
                                 z3="0.1057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.5205"
                                 y3="-2.2323"
                                 z3="-1.4381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.5220"
                                 y3="-1.5474"
                                 z3="1.7510">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.8064"
                                 y3="-1.5371"
                                 z3="-0.9555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.5545"
                                 y3="1.5365"
                                 z3="0.8388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.2794"
                                 y3="0.4103"
                                 z3="-1.1485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.0218"
                                 y3="-0.0582"
                                 z3="0.5902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.8231"
                                 y3="-3.7033"
                                 z3="0.5709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.2712"
                                 y3="2.3875"
                                 z3="0.0909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.0186"
                                 y3="-1.9600"
                                 z3="-1.5061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.1644"
                                 y3="1.8766"
                                 z3="-0.9848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.2184"
                                 y3="-0.5116"
                                 z3="0.0286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.2167"
                                 y3="-1.4423"
                                 z3="-1.0152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.0623"
                                 y3="4.2611"
                                 z3="0.1087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.9492"
                                 y3="1.1125"
                                 z3="-0.1198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.8121"
                                 y3="-2.3083"
                                 z3="0.4396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.3899"
                                 y3="-1.3692"
                                 z3="2.3819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.3581"
                                 y3="0.0436"
                                 z3="2.7622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.3596"
                                 y3="-3.3150"
                                 z3="-1.4977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.8171"
                                 y3="-1.8559"
                                 z3="-2.4228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.3614"
                                 y3="-0.8446"
                                 z3="1.8284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.6224"
                                 y3="-2.2483"
                                 z3="2.5890">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.0223"
                                 y3="1.9425"
                                 z3="1.6648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.9636"
                                 y3="0.0203"
                                 z3="-1.8918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.9815"
                                 y3="-4.1547"
                                 z3="1.1086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.7428"
                                 y3="-3.9331"
                                 z3="1.1194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.9059"
                                 y3="-4.1881"
                                 z3="-0.4079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.0383"
                                 y3="-2.7063"
                                 z3="-2.2950">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.1570"
                                 y3="-1.7849"
                                 z3="-1.4402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.0410"
                                 y3="0.9463"
                                 z3="1.8651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.0068"
                                 y3="5.3518"
                                 z3="0.0471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.7017"
                                 y3="4.0226"
                                 z3="0.9650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.5204"
                                 y3="3.9051"
                                 z3="-0.8217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.1720"
                                 y3="0.9188"
                                 z3="-1.1739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.2522"
                                 y3="1.9523"
                                 z3="-0.0327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.8794"
                                 y3="1.3766"
                                 z3="0.3908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 21 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2075999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,24,23,19,22,9,12,11,15,14,13,8,7,20,21,18,10,16,6,5,4,1,3,2/CRV:4.3,5.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:45OOOO1NCCC3CC3CCC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s6;s6;s7;s5s9;s10s11;s6;s8;s1s10;s5;s2s14;s13;s4s15s18;s3s16;s19s21;s2;s3;s7;s9;s9;s11;s11;s12;s12;s14;s15;s17;s17;s17;s19;s22;s1;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 4.675400 0.000000 2.718885 6.827923 0.000000 6.222837 2.757278 8.011929 0.000000 5.812100 6.184145 7.432520 5.338965 0.000000 2.944275 3.800001 4.985807 4.174155 3.132701 0.000000 4.904317 5.681552 6.241141 4.912782 1.446567 2.357747 0.000000 4.329229 4.196284 6.028115 3.537138 2.330655 1.483420 1.509455 0.000000 3.592843 4.755229 5.793770 5.228299 2.692475 1.600493 2.614972 2.390717 0.000000 2.418398 4.747171 3.671552 5.123303 3.897141 1.578839 2.697835 2.388696 2.702395 0.000000 5.058894 6.268528 5.732301 5.383599 2.843613 3.096499 1.515950 2.368001 3.795710 2.649461 0.000000 5.186983 5.646156 7.206593 5.436097 1.526899 2.737907 2.343069 2.607785 1.632274 3.841544 3.826937 0.000000 3.729938 5.806899 4.164068 5.567588 3.814722 2.645328 2.409150 2.680673 3.622246 1.463799 1.573807 4.289929 0.000000 2.877544 2.387980 5.230645 3.568915 4.373889 1.511397 3.739580 2.471967 2.568837 2.574642 4.403326 3.770093 3.810325 0.000000 5.215462 3.778210 6.910939 2.354508 3.119758 2.527491 2.568565 1.337193 3.496528 3.452085 3.187622 3.506928 3.654008 2.862336 0.000000 1.362956 5.030070 2.396268 5.982855 5.196297 2.590417 4.067300 3.702770 3.517802 1.399076 3.912033 4.920497 2.460392 3.040097 4.662927 0.000000 6.758937 7.626059 8.106782 6.737725 1.457326 4.367723 2.420286 3.680257 3.720239 4.836885 3.391443 2.476126 4.493950 5.716102 4.491509 6.063018 0.000000 4.045356 1.378083 6.203409 2.373459 4.868786 2.524032 4.304909 2.821330 3.609318 3.575109 4.923814 4.450154 4.562221 1.340602 2.542027 4.132142 6.303700 0.000000 4.190138 6.817871 3.659634 6.662993 5.084230 3.923769 3.704211 4.056096 4.874168 2.477747 2.554565 5.603212 1.396937 4.934056 4.921281 2.830429 5.549332 5.681017 0.000000 5.132119 2.441083 7.017001 1.226776 4.397829 2.947968 3.884241 2.424865 4.044957 3.967763 4.448702 4.397301 4.525468 2.456209 1.479885 4.873228 5.830040 1.488609 5.699890 0.000000 2.361237 6.179284 1.365073 7.010739 6.165122 3.876879 4.920725 4.776966 4.785361 2.423089 4.369370 6.082083 2.799616 4.368743 5.697479 1.397433 6.854251 5.344639 2.427486 5.975367 0.000000 3.652933 6.970286 2.377469 7.302286 6.122472 4.396637 4.779784 4.916626 5.344735 2.819149 3.843125 6.371467 2.412902 5.150972 5.801466 2.433275 6.641311 6.002672 1.394432 6.322362 1.398472 0.000000 4.308370 1.414904 6.143527 3.758522 7.082627 4.309826 6.360693 4.936275 5.427752 4.845958 6.700484 6.566158 5.941829 2.887375 4.678971 4.767372 8.483562 2.299764 6.718391 3.440897 5.722416 6.613786 0.000000 3.364929 6.746864 1.424908 8.055722 8.359600 5.674629 7.109897 6.664453 6.695986 4.470921 6.545473 8.148238 4.988143 5.602625 7.335119 3.231766 9.169386 6.353219 4.466598 7.206620 2.378107 3.214078 5.817876 0.000000 4.427591 6.078385 5.693352 5.746468 1.869399 2.367050 1.104524 2.210144 2.254480 2.421914 1.901727 2.285278 2.271694 3.874043 3.473588 3.621687 2.450997 4.731057 3.452524 4.622880 4.431928 4.370083 6.635592 6.723643 0.000000 3.382777 5.602260 5.326671 6.211612 3.151086 2.220090 2.968830 3.138079 1.098848 2.700921 3.918469 2.230614 3.549305 3.294138 4.381844 3.277988 3.827297 4.487557 4.611557 5.001873 4.392417 4.955118 6.088695 6.397134 2.198338 0.000000 3.714032 4.464455 6.203163 5.365112 3.548627 2.236407 3.646042 3.162684 1.097772 3.468066 4.850136 2.215507 4.583118 2.563980 4.034456 4.018914 4.581188 3.554893 5.799560 4.248531 5.359587 6.115999 5.181303 7.016445 3.350227 1.754435 0.000000 5.733448 7.341245 6.116905 6.436715 3.184256 3.995554 2.163959 3.356860 4.422409 3.416144 1.096212 4.284208 2.194189 5.388346 4.205405 4.542812 3.240172 5.989422 2.737139 5.520243 4.794865 4.065677 7.756018 7.048739 2.229648 4.340317 5.515790 0.000000 5.670248 6.240207 6.257939 4.963259 3.415789 3.634253 2.203858 2.630755 4.559474 3.279980 1.095118 4.519122 2.211415 4.713318 2.982922 4.513230 4.049588 4.952912 2.982008 4.220737 4.909355 4.292312 6.678288 6.882254 2.897935 4.848146 5.548424 1.787201 0.000000 5.709664 5.291749 7.929979 4.994215 2.116864 3.150962 3.038008 2.888695 2.220765 4.511799 4.546036 1.097502 5.059665 3.811513 3.406968 5.579463 3.169107 4.223069 6.427084 4.092900 6.829637 7.191294 6.383358 8.757385 3.251171 3.067797 2.382035 5.116309 5.056569 0.000000 5.700030 6.575271 7.663072 6.508579 2.178922 3.622195 3.146004 3.658031 2.230168 4.562091 4.542662 1.097080 4.982565 4.654473 4.599425 5.510021 2.496003 5.436625 6.196115 5.476916 6.609593 6.909051 7.465373 8.715601 2.810820 2.408270 2.623215 4.791579 5.341463 1.759263 0.000000 2.377905 2.608767 4.965944 4.451918 5.153117 2.230257 4.577283 3.460864 2.898572 3.022938 5.229873 4.319756 4.425879 1.086191 3.944631 3.025817 6.416228 2.085265 5.410113 3.436041 4.349116 5.370611 2.792661 5.305473 4.501848 3.413429 2.591450 6.147240 5.642775 4.386812 5.040971 0.000000 6.231640 4.646523 7.757628 2.628790 3.254296 3.509638 2.876979 2.125023 4.327150 4.293103 3.353921 3.990324 4.185099 3.944465 1.082924 5.569623 4.466523 3.521215 5.375190 2.215224 6.495227 6.411219 5.580543 8.182010 3.935322 5.178721 4.923199 4.249748 2.899922 3.840076 5.033938 5.025918 0.000000 6.441290 7.984314 7.622798 7.398217 2.135120 4.443587 2.723386 4.073262 3.665967 4.676545 3.509391 2.739130 4.345656 5.873575 5.101222 5.751214 1.095981 6.658875 5.258723 6.386889 6.440306 6.236098 8.717947 8.791301 2.285662 3.451593 4.555079 3.182523 4.371624 3.657731 2.497338 6.442082 5.234266 0.000000 7.538634 8.124153 9.054933 7.214752 2.103158 5.102643 3.364805 4.433598 4.238297 5.763880 4.451600 2.753332 5.544479 6.337233 5.113710 6.966026 1.095221 6.864153 6.631750 6.377430 7.832931 7.693844 9.090941 10.126429 3.419226 4.405613 4.919322 4.321724 5.041990 3.191705 2.500714 6.999722 5.030293 1.775219 0.000000 7.360227 8.141028 8.456547 6.949011 2.105179 4.946786 2.698338 4.042405 4.580648 5.230873 3.252168 3.432423 4.594436 6.313033 4.699604 6.506497 1.095416 6.794083 5.515539 6.137037 7.156412 6.737541 8.970288 9.480610 2.938691 4.696748 5.509311 2.904068 3.723179 4.048149 3.581146 7.103147 4.462726 1.776345 1.760134 0.000000 5.274948 7.689954 4.525822 7.232541 5.457878 4.805139 4.123691 4.682251 5.696133 3.470771 2.739783 6.205602 2.163069 5.877471 5.447035 3.916259 5.730672 6.526263 1.086147 6.354706 3.407119 2.150398 7.630663 5.271439 3.970040 5.436670 6.683768 2.599255 2.982084 7.044510 6.766487 6.430833 5.711035 5.462705 6.825268 5.495634 0.000000 4.518318 7.925982 2.610576 8.247877 7.099869 5.483690 5.758623 5.964805 6.404418 3.906358 4.698849 7.406025 3.394534 6.198691 6.806705 3.415128 7.513094 7.015593 2.146569 7.319431 2.158619 1.087274 7.464568 3.281153 5.338497 5.954457 7.170767 4.769087 5.070721 8.251924 7.899966 6.374189 7.359731 7.056452 8.577480 7.531638 2.463443 0.000000 0.972377 5.364179 2.182583 7.052590 6.718962 3.907144 5.778813 5.266613 4.501113 3.210769 5.805076 6.097420 4.372242 3.785399 6.138056 1.916549 7.594827 4.880565 4.566932 6.006961 2.351526 3.745986 4.790145 2.758383 5.241264 4.171294 4.579491 6.405559 6.412749 6.648263 6.542446 3.185135 7.143318 7.198472 8.389550 8.178888 5.626129 4.430566 0.000000 5.271962 2.037140 7.000520 4.271663 8.077685 5.382859 7.403373 5.951195 6.443713 5.935614 7.745210 7.538466 7.008812 3.934880 5.568895 5.803299 9.497407 3.222996 7.744488 4.218657 6.691914 7.594684 1.094621 6.523914 7.712308 7.125300 6.113491 8.810465 7.662110 7.267857 8.429955 3.773742 6.397413 9.767280 10.065629 9.981057 8.637178 8.395343 5.657088 0.000000 3.585541 2.083257 5.536052 4.617513 7.158306 4.194966 6.438356 5.119890 5.163035 4.632878 6.811199 6.483436 5.882988 2.788307 5.138341 4.305353 8.501121 2.707386 6.605457 4.076955 5.269686 6.333368 1.094972 5.261818 6.530538 5.680731 4.827540 7.812274 6.952748 6.398740 7.280879 2.297416 6.133036 8.607463 9.114306 9.072774 7.595538 7.172945 3.968139 1.763884 0.000000 4.277007 2.087896 5.710282 3.662740 7.056699 4.288241 6.156020 4.779841 5.631777 4.538360 6.255486 6.753128 5.451352 3.085926 4.489912 4.467148 8.426510 2.519083 6.091995 3.368912 5.244945 5.991841 1.096465 5.282570 6.478640 6.237783 5.593236 7.304876 6.127116 6.682144 7.705478 3.206647 5.326823 8.657132 9.131272 8.798332 6.941559 6.781114 4.725126 1.767963 1.799715 0.000000 4.170887 7.165468 2.077608 8.172499 8.619322 6.091508 7.281658 6.885203 7.243290 4.783026 6.511819 8.592719 5.013742 6.101255 7.468774 3.740366 9.398391 6.728419 4.282730 7.401075 2.703443 3.069719 6.238996 1.094663 6.987633 6.986658 7.674703 6.973414 6.717740 9.216415 9.216432 5.968718 8.216488 9.062161 10.405471 9.587474 4.921208 2.900196 3.711797 6.925482 5.847397 5.538900 0.000000 2.963379 5.794647 2.083374 7.280538 8.125301 5.233084 6.917532 6.254803 6.339950 4.256369 6.501130 7.830662 4.990091 4.902731 6.803277 3.066724 9.077996 5.541897 4.739828 6.487294 2.672696 3.682509 4.786002 1.094833 6.634977 6.197721 6.552104 7.152578 6.775896 8.321854 8.472218 4.557813 7.697834 8.800968 9.994263 9.438415 5.632221 3.994594 2.465905 5.449959 4.229373 4.285123 1.793458 0.000000 4.021263 7.512720 2.050218 9.017902 9.301273 6.589310 8.094760 7.663284 7.496382 5.435721 7.571509 8.999080 6.003124 6.451460 8.358780 4.120618 10.078260 7.227928 5.443979 8.175879 3.282896 4.124682 6.499121 1.093496 7.639178 7.127974 7.731871 8.031355 7.950378 9.612118 9.500136 6.020709 9.233009 9.638686 11.014105 10.430019 6.215919 4.039097 3.227264 7.111097 5.842910 6.048334 1.777156 1.777235 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2932848 0.2279974 0.1573576</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-27.2096 11.9320 8.4976</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.3071 0.0973 1.2097 -27.2096 11.9320 8.4976</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-110.1092 -26.0714 3.7685 -58.4886 1.8071 8.4702 -7.1883 -20.7952 7.8672 0.8044</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4616.1119 -3582.1706 -1101.6986 -186.4505 125.4383 -161.4308 59.1038 -11.6588 34.2523 -1487.8104 -968.0025 -805.6645 93.6296 64.9641 -20.4939</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"
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                                 x3="-2.049347"
                                 y3="0.97568"
                                 z3="1.528014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.5176"
                                 y3="3.818654"
                                 z3="-0.129079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.330451"
                                 y3="0.377939"
                                 z3="0.383561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.15591"
                                 y3="2.532099"
                                 z3="-1.862574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.602789"
                                 y3="-2.357321"
                                 z3="0.42682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.613202"
                                 y3="0.167518"
                                 z3="0.574206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.381896"
                                 y3="-1.87725"
                                 z3="-0.276578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.566811"
                                 y3="-0.38037"
                                 z3="-0.421779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.222126"
                                 y3="-0.55883"
                                 z3="1.912585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.749631"
                                 y3="-0.416563"
                                 z3="-0.009007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.498446"
                                 y3="-2.233107"
                                 z3="-1.489778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.585811"
                                 y3="-1.374477"
                                 z3="1.632011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.773808"
                                 y3="-1.393247"
                                 z3="-1.098921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.612143"
                                 y3="1.672792"
                                 z3="0.660524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.407419"
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                           <atom elementType="C"
                                 id="a20"
                                 x3="2.400368"
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                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.212451"
                                 y3="-0.256967"
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                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.228015"
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                           <atom elementType="C"
                                 id="a23"
                                 x3="0.61537"
                                 y3="4.525301"
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                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.645534"
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                           <atom elementType="H"
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
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                           </atom>
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                                 id="a43"
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                                 id="a44"
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                                 id="a45"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 21 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2075999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,24,23,19,22,9,12,11,15,14,13,8,7,20,21,18,10,16,6,5,4,1,3,2/CRV:4.3,5.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:45OOOO1NCCC3CC3CCC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s6;s6;s7;s5s9;s10s11;s6;s8;s1s10;s5;s2s14;s13;s4s15s18;s3s16;s19s21;s2;s3;s7;s9;s9;s11;s11;s12;s12;s14;s15;s17;s17;s17;s19;s22;s1;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 5.665850 5.079332 7.852617 4.589874 2.153700 3.014266 2.923755 2.623104 2.210165 4.389232 4.421308 1.103378 4.937080 3.690789 2.994373 5.514127 3.328307 3.954379 6.337767 3.696980 6.810911 7.175105 5.892008 9.209411 3.256154 3.129032 2.393018 5.114915 4.804060 0.000000 5.786494 6.488064 7.843413 6.289025 2.173683 3.648424 3.179711 3.588581 2.222901 4.665298 4.677213 1.106496 5.164663 4.647298 4.412365 5.652411 2.533958 5.311786 6.450841 5.279669 6.860948 7.224190 7.063742 9.156313 3.032297 2.515625 2.560536 5.050551 5.365487 1.788350 0.000000 2.281052 2.769351 4.693689 4.593927 5.313636 2.227109 4.571251 3.496055 3.038378 2.966882 5.245447 4.413910 4.352428 1.092543 4.002810 2.932671 6.461317 2.162724 5.282593 3.540142 4.232811 5.255583 2.565734 6.116049 4.311819 3.511684 2.775780 6.166684 5.668468 4.435154 5.151765 0.000000 6.296887 4.604465 7.807966 2.652277 3.266061 3.531225 2.955206 2.157406 4.277599 4.315962 3.392396 3.781818 4.174357 4.004909 1.094809 5.617014 4.609804 3.521391 5.370363 2.203071 6.556854 6.460150 5.917775 8.931610 3.971577 5.158035 4.829548 4.324312 2.903450 3.398422 4.809015 5.096932 0.000000 6.139436 7.971469 7.392492 7.480983 2.188272 4.352075 2.708964 4.054174 3.500948 4.479979 3.538371 2.844036 4.285166 5.800075 5.137669 5.492112 1.120598 6.611080 5.228633 6.406786 6.256709 6.168044 8.602902 8.431246 2.349842 3.178372 4.417110 3.296683 4.421332 3.847041 2.703704 6.345412 5.331063 0.000000 7.368443 8.236314 8.922889 7.385205 2.125253 5.102995 3.410744 4.497199 4.106357 5.668458 4.492131 2.784809 5.532998 6.392580 5.230361 6.830119 1.103549 6.938555 6.640306 6.492609 7.754481 7.693907 9.025413 10.043569 3.530749 4.166359 4.805489 4.412638 5.087161 3.419284 2.416164 7.065885 5.185485 1.804664 0.000000 7.241944 8.294997 8.370225 7.205534 2.117560 5.003465 2.788733 4.161114 4.522532 5.163759 3.297426 3.482268 4.586471 6.420277 4.892804 6.394417 1.104410 6.925574 5.512579 6.326018 7.080765 6.722220 9.179830 9.335926 3.101763 4.546748 5.471221 2.957820 3.806538 4.166892 3.610913 7.186014 4.709374 1.801027 1.784063 0.000000 5.305020 7.586532 4.671950 7.213765 5.473025 4.830050 4.106394 4.637377 5.802426 3.470279 2.720474 6.285420 2.161547 5.834204 5.392835 3.901551 5.759247 6.439376 1.095748 6.297891 3.410699 2.170443 8.157690 5.017734 4.016257 5.626640 6.785590 2.568017 2.981341 6.941641 7.032330 6.308729 5.674295 5.498313 6.862597 5.508488 0.000000 4.603230 7.902644 2.823510 8.317310 7.178674 5.558257 5.763596 5.979964 6.588654 3.976098 4.739691 7.564124 3.457018 6.192447 6.826037 3.458274 7.522011 6.995664 2.181662 7.346765 2.181763 1.093770 8.047972 2.658568 5.324044 6.220542 7.365144 4.767134 5.153489 8.248792 8.253152 6.255239 7.398745 7.017222 8.591887 7.519327 2.496502 0.000000 0.995856 5.523841 2.022719 7.224899 6.762637 3.922901 5.707197 5.274071 4.590603 3.248409 5.840433 6.161113 4.406421 3.785485 6.190545 1.950609 7.462451 4.952585 4.579664 6.120691 2.386380 3.785380 4.990538 3.414086 4.995823 4.267017 4.704041 6.405165 6.507538 6.653789 6.702682 3.075893 7.212318 6.922278 8.244273 8.071459 5.651826 4.492351 0.000000 5.510588 2.047599 7.330214 4.579961 8.151142 5.429650 7.544564 6.108946 6.301046 6.241314 8.110074 7.261031 7.366605 3.926028 5.781399 6.171659 9.519968 3.314107 8.172754 4.451519 7.149513 8.085852 1.099577 8.510495 7.636847 7.020437 5.771403 9.171615 8.127066 6.786868 8.038819 3.659416 6.651633 9.658154 10.006642 10.174961 9.089163 8.928786 5.911522 0.000000 4.377992 2.131356 6.617607 4.702493 6.997867 4.290756 6.517339 5.216319 4.838245 5.271267 7.305592 5.908954 6.570380 2.852696 5.209006 5.218561 8.269066 2.763722 7.506122 4.157367 6.395419 7.446715 1.108212 7.952917 6.445867 5.493002 4.163618 8.307627 7.538753 5.536081 6.562100 2.369362 6.197161 8.311470 8.692588 9.043332 8.495486 8.385005 4.903609 1.808492 0.000000 3.814314 2.130487 5.520791 4.679657 7.318121 4.261007 6.490030 5.182025 5.309245 4.754981 6.904913 6.518492 5.932503 2.829181 5.182039 4.474080 8.590975 2.743170 6.611165 4.131621 5.381380 6.383236 1.107947 6.716233 6.421526 5.851471 4.960662 7.907280 7.049344 6.304108 7.326517 2.342353 6.179904 8.575612 9.210120 9.220838 7.581919 7.208589 4.164016 1.809514 1.806957 0.000000 4.618123 8.824864 2.125913 9.861096 8.636160 6.648706 7.342457 7.496552 7.420897 5.181817 6.666019 8.677727 5.236838 7.069670 8.478774 4.093857 8.897063 8.087227 4.274892 8.811930 2.780471 2.920013 8.566472 1.106644 6.625338 6.832067 7.981677 6.698339 7.276732 9.423907 9.197000 6.750486 9.232312 8.179164 9.874154 9.100085 4.804042 2.447580 4.038064 9.413279 8.740433 7.606908 0.000000 4.607531 8.030819 2.126006 9.098531 8.899495 6.557909 7.492949 7.337780 7.658730 5.154774 6.731179 8.939638 5.235548 6.691626 8.085298 4.074611 9.419142 7.478564 4.283307 8.196022 2.769525 2.915364 7.777998 1.106608 6.978399 7.310315 8.161608 6.980144 7.111901 9.518071 9.630035 6.403834 8.838398 8.875867 10.435356 9.596922 4.835918 2.452859 4.037772 8.501232 8.157123 6.750960 1.810925 0.000000 4.462750 8.481619 2.052722 9.943832 9.469352 6.992926 8.186107 8.038730 7.833146 5.732422 7.692635 9.265241 6.148186 7.039982 8.915157 4.412739 9.922037 8.003025 5.408440 8.957170 3.342039 4.005069 7.957514 1.099699 7.484918 7.340293 8.176404 7.935258 8.250316 9.888624 9.813553 6.501164 9.784044 9.247691 10.854424 10.256503 6.111642 3.753427 3.619312 8.679833 8.142983 6.916960 1.805539 1.805687 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2904326 0.2106599 0.1505495</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= 273 274 274 274 274 MxSgAt= 45 MxSgA2= 45.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17391 NPrTT= 88977 LenC2= 15392 LenP2D= 48895.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 282 RedAO= T EigKep= 3.40D-04 NBF= 282</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 272 272 272 272 272 MxSgAt= 45 MxSgA2= 45.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.30546043883</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.42664386649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121183427665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.52566859932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099024732833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.31218521902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.213483380307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.27689548534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.964710266322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.63805357621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.361158090872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.65733401595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019280439742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.65864234051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001308324557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.65926033307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000617992557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.65928838285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028049787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.65929083795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002455097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.65936590621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075068256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.65936619454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000288338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.65936613058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000063963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.65936651149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000380905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.65936656274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.65936656394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.65936656419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.65936656413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1090.65936656</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">1.086892961154e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.885493476316e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.537658681909e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=807737704.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      260596 IEndB=      260596 NGot=   939524096 MDV=   143118845</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   143118845 LenY=   143038880</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  39903 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.53378840e+00 -1.36988754e+00 7.10288253e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021127331 0.019879452 0.019047270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023678793 0.004313735 -0.000921705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022634548 -0.004845931 0.039334696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032750602 0.042349935 -0.038588384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043788701 -0.016171011 -0.006890659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004046156 0.013571025 -0.002033332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025049392 0.014274249 0.020856847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016330621 -0.019737636 0.012402707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004325833 -0.018287533 0.002683789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018705592 -0.014446288 -0.006254900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001060670 -0.007566774 -0.019622968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004194880 0.024833403 -0.007293456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021739175 0.009559532 0.008205471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015576872 -0.013213974 0.022338578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000858197 0.009228651 0.003313706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002670293 -0.012581462 -0.008377681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011752958 -0.002323344 -0.003066117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014396962 -0.019038492 -0.008553634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002771725 -0.002376599 -0.000113282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013944555 -0.029946250 0.017186543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007471890 -0.022699074 -0.033890246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006802435 -0.000499053 -0.003221516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022490606 0.025495392 -0.000253723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010216346 0.015797526 -0.009090787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023454277 0.017223104 0.010141445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005072998 -0.001228782 0.000990357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002996226 0.004240376 0.001010598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005162493 -0.006401758 -0.004508555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000469070 0.000401138 -0.008128273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002992068 0.004584358 0.000604278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002022411 -0.007457360 0.002557405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007417945 -0.000204178 0.004009770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006402374 0.000019698 -0.005170990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012923965 -0.008437641 0.007539167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004265497 -0.001591757 0.003768753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000209799 -0.001651861 -0.005677194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001508740 -0.004260888 -0.004042439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006701484 0.000362580 0.000538092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018763986 0.001103205 0.006966393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002604544 0.005839208 0.000370259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008154819 -0.003075895 0.004750906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004117644 -0.004033353 -0.004984108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000684957 0.001043969 -0.008660563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005128163 0.008787126 -0.002876218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004287731 -0.000830765 0.003603700</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043788701</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013588287</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.71127729113</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.71130264060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025349475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.71130233199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000308612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.71130284665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000514660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.71130289840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.71130293596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.71130293888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.71130293906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.71130293907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1090.71130294</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.085451349481e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.824502922569e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.508363073761e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=807737704.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      260596 IEndB=      260596 NGot=   939524096 MDV=   143118845</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   143118845 LenY=   143038880</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  39903 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="282">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282</array>
                     <array dataType="xsd:string" dictRef="x:label" size="282">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="282">-18.817262 -18.795387 -18.784272 -18.726738 -13.998927 -9.974680 -9.972843 -9.970483 -9.968660 -9.956169 -9.941888 -9.941579 -9.932558 -9.928346 -9.926807 -9.926699 -9.918965 -9.917133 -9.915756 -9.915341 -9.912560 -9.909383 -9.897555 -9.895866 -0.997233 -0.966512 -0.964461 -0.916902 -0.855300 -0.799684 -0.771467 -0.729187 -0.701425 -0.694030 -0.684388 -0.669252 -0.647607 -0.641400 -0.621865 -0.608791 -0.562611 -0.559399 -0.554693 -0.535053 -0.531170 -0.497804 -0.489601 -0.475979 -0.456611 -0.452241 -0.439146 -0.432176 -0.428910 -0.425130 -0.413058 -0.408594 -0.405102 -0.399605 -0.397074 -0.394167 -0.376423 -0.371779 -0.367208 -0.365638 -0.357259 -0.350706 -0.345029 -0.342634 -0.333978 -0.330875 -0.326031 -0.313632 -0.311720 -0.306949 -0.303432 -0.300631 -0.292684 -0.280712 -0.278690 -0.269432 -0.267062 -0.222155 -0.215756 -0.193644 -0.191182 -0.178255 -0.165578 -0.081223 -0.043767 -0.034203 -0.012559 0.008038 0.044047 0.053342 0.067353 0.073210 0.077158 0.081008 0.086017 0.093257 0.095354 0.097080 0.102111 0.109399 0.110305 0.118355 0.122938 0.130430 0.136668 0.138008 0.143226 0.147040 0.151999 0.153468 0.158605 0.168243 0.170180 0.175183 0.176702 0.179016 0.182837 0.190149 0.192221 0.201747 0.211274 0.212877 0.215138 0.219019 0.221925 0.229094 0.233946 0.244368 0.247318 0.256329 0.258669 0.263111 0.271349 0.281407 0.285704 0.290655 0.293959 0.296696 0.302392 0.306823 0.310772 0.314294 0.316423 0.323725 0.334599 0.340837 0.343491 0.350737 0.355395 0.359261 0.367465 0.374700 0.378811 0.384033 0.386898 0.396005 0.401047 0.406288 0.406921 0.418222 0.425030 0.428148 0.432004 0.445411 0.452999 0.458979 0.465612 0.480551 0.485751 0.489546 0.495606 0.512616 0.519610 0.532113 0.537232 0.551827 0.557536 0.558889 0.573296 0.589937 0.595635 0.602731 0.616634 0.623812 0.630560 0.642127 0.656548 0.660382 0.682492 0.700252 0.701913 0.716794 0.730655 0.746782 0.755867 0.774434 0.782019 0.790198 0.794760 0.799456 0.817282 0.823068 0.835210 0.836627 0.868544 0.873635 0.885869 0.894759 0.896022 0.924232 0.941404 0.953056 0.970132 0.978884 0.987500 0.993993 1.004809 1.011950 1.029911 1.039923 1.050480 1.056964 1.062059 1.070991 1.078177 1.083296 1.095591 1.097412 1.110142 1.131568 1.140249 1.144211 1.158022 1.172794 1.175312 1.179246 1.201796 1.217634 1.246594 1.251898 1.274379 1.283893 1.331793 1.382490 1.411274 1.428517 1.441256 1.469811 1.552272 1.671544 1.738085 1.745706 1.793172 1.819226 22.310133 22.429746 22.494734 22.521804 22.535883 22.571611 22.584136 22.593650 22.602185 22.617640 22.635309 22.651614 22.684403 22.701850 22.724752 22.743595 22.763140 22.793506 22.817841 31.599641 41.523184 41.544396 41.572983 41.587468</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="282">29.117028 29.116740 29.116052 29.117170 22.049181 15.954803 15.953924 15.958501 15.955632 15.955532 15.958135 15.956772 15.955371 15.954291 15.955949 15.959024 15.954278 15.949871 15.956508 15.958445 15.956924 15.954234 15.952952 15.952536 2.459306 2.659193 2.518759 2.656196 1.549907 1.562319 1.573707 1.538289 1.608759 1.680102 1.600584 1.632734 1.610158 1.633065 1.634272 1.532838 1.562852 1.564322 1.522884 1.638394 1.515066 1.567452 1.535862 1.608972 1.473000 1.475878 1.298596 1.187867 1.241606 1.247373 1.292776 1.328079 1.273601 1.269769 1.255784 1.249966 1.304987 1.355833 1.323936 1.264007 1.489539 1.369137 1.365004 1.319545 1.443696 1.733761 1.848865 1.599875 1.664262 1.940462 1.585008 1.583087 1.622357 1.478653 1.736072 1.841120 1.907718 1.517216 1.520080 1.795977 1.777546 2.385315 1.722475 1.905493 1.627709 1.622282 1.672946 1.945911 1.564906 1.847762 1.825173 1.574606 1.574937 1.557299 1.645322 1.203000 1.455642 1.509357 1.575528 1.357327 1.303385 1.398827 1.316539 1.246754 1.595086 1.341729 1.200344 1.329731 1.206664 1.698698 1.447726 1.518621 1.249490 1.604872 1.550495 1.582929 1.352281 1.404629 1.828367 1.661718 1.544263 1.434710 1.495223 1.543972 1.561147 1.716649 1.468553 1.534440 1.393646 1.612961 1.897528 1.667658 1.799510 1.398672 1.552878 1.860594 1.662506 1.773391 1.647221 1.429887 1.721670 1.694366 1.747618 1.609673 1.767356 1.967581 1.868877 2.200072 1.895730 1.983506 1.690223 2.165182 1.737893 1.843044 2.204642 1.954033 1.802427 2.300777 2.011541 2.055478 1.938093 1.832192 2.007174 2.135069 2.138353 1.885063 2.205570 2.104377 1.937832 2.007350 1.770428 2.148115 2.205366 2.031151 2.133577 2.071441 2.451736 1.990556 2.200384 2.410208 2.140418 2.756243 2.362664 1.965795 2.037084 2.602385 2.078590 2.122194 2.296689 2.203944 2.363605 2.369311 2.467441 2.505654 2.495311 2.419147 2.516220 2.534105 2.511036 2.490456 2.602413 2.612561 2.794590 2.632557 2.741248 2.698936 2.854510 2.782278 2.687085 3.034786 2.929438 2.750229 2.886194 2.949687 2.946185 2.942118 2.905685 2.883393 2.508451 2.779828 2.661913 2.625289 2.656183 2.567600 2.738594 2.717633 2.773286 2.793867 2.881348 2.864599 2.889909 2.776051 2.943258 2.862943 3.036490 2.892857 2.836435 2.795718 2.784761 2.990460 2.966227 2.957802 3.079790 2.957202 2.928905 2.951930 3.370307 3.116688 3.458484 4.134005 5.184030 5.202417 5.283929 5.402055 57.408997 57.411667 57.390004 57.390778 57.403300 57.407578 57.395317 57.406945 57.405072 57.398856 57.394568 57.404661 57.393576 57.384330 57.406854 57.404242 57.409681 57.386569 57.402734 80.067654 105.844710 105.841034 105.841186 105.842106</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.085451349481D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10751.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-11T11:54:56.000+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="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.428412 -0.234853 -0.295996 -0.187766 -0.092930 0.179520 -0.129420 0.460632 -0.553883 0.114181 -0.616578 -0.425106 0.370446 -0.357833 -0.639907 -0.021501 -0.703079 0.133671 -0.441514 0.054258 0.153302 -0.363848 -0.542421 -0.536404 0.193865 0.239852 0.255071 0.246784 0.251939 0.249489 0.215214 0.268143 0.284769 0.182837 0.243350 0.235170 0.251029 0.250619 0.378050 0.238955 0.209879 0.218210 0.233348 0.216563 0.242305</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="282">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="282">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="282">1.13229 0.85946 0.94453 0.90733 1.12645 1.19400 1.13863 0.33272 0.43059 0.39353 1.13236 0.85930 0.94965 0.90215 1.20754 1.00923 1.20699 0.37684 0.20802 0.37209 1.13227 0.85947 0.93516 0.90498 0.96436 1.25570 1.22160 0.17487 0.45318 0.43432 1.13256 0.85912 0.97917 0.86290 1.04060 1.26518 1.05116 0.32043 0.37517 0.32591 1.15959 0.83055 0.84078 0.84299 1.11184 0.88834 0.94403 0.26964 0.01906 0.18832 1.17435 0.81364 0.71565 0.68790 0.84831 0.87612 0.85867 -0.00911 -0.01253 -0.08826 1.17428 0.81382 0.71528 0.65847 0.84814 0.86167 0.90702 0.03033 0.02267 0.10055 1.17443 0.81353 0.75565 0.41893 0.83357 0.91382 0.81465 -0.03717 -0.11857 -0.02326 1.17441 0.81403 0.72168 0.68615 0.86911 0.88897 0.84394 0.14104 0.23408 0.17144 1.17440 0.81376 0.74205 0.46481 0.86721 0.84324 0.85314 -0.06883 0.15708 0.01826 1.17430 0.81404 0.72107 0.69320 0.85098 0.90613 0.90002 0.14940 0.23735 0.17784 1.17444 0.81406 0.73152 0.66973 0.88238 0.86973 0.83236 0.15700 0.14742 0.14367 1.17444 0.81383 0.75055 0.44440 0.89634 0.82582 0.83172 -0.07393 0.01836 -0.06659 1.17431 0.81391 0.74108 0.56811 0.86956 0.88932 0.86569 0.18961 0.09386 0.23246 1.17433 0.81393 0.74258 0.61551 0.87426 0.89604 0.86723 0.20309 0.17650 0.22773 1.17436 0.81376 0.76072 0.41316 0.95544 0.80753 0.79242 0.09761 0.14322 0.10439 1.17430 0.81424 0.73541 0.70294 0.93571 0.80613 0.93365 0.22293 0.11279 0.24548 1.17447 0.81385 0.76954 0.37177 0.88228 0.76181 0.87885 0.11597 -0.01673 0.09197 1.17433 0.81403 0.74472 0.57506 0.90445 0.85422 0.86981 0.06918 0.23216 0.20954 1.17457 0.81381 0.78707 0.37780 0.78529 0.91357 0.78874 0.12121 0.05383 0.11282 1.17436 0.81391 0.76530 0.32207 0.79625 0.86656 0.89440 -0.04572 0.12704 0.07185 1.17430 0.81408 0.74422 0.54355 0.93773 0.84246 0.86096 0.13264 0.17914 0.13126 1.17435 0.81430 0.74859 0.68790 0.86811 0.90344 0.86444 0.14335 0.19568 0.13990 1.17436 0.81431 0.74915 0.68607 0.72649 0.96833 0.93646 0.08507 0.19669 0.18382 0.51856 0.26297 0.51339 0.23616 0.51237 0.24400 0.51268 0.24507 0.51215 0.23694 0.51424 0.23544 0.51453 0.27969 0.50968 0.19628 0.50989 0.20987 0.50896 0.30854 0.51335 0.25293 0.51265 0.25133 0.51620 0.24739 0.51451 0.24259 0.46838 0.14498 0.51309 0.23886 0.51150 0.27086 0.51113 0.26679 0.51135 0.26127 0.51110 0.25891 0.51263 0.24329</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.459528 -0.224177 -0.335918 -0.212191 -0.095130 0.135281 -0.132231 0.454416 -0.544862 0.134894 -0.624330 -0.422315 0.385066 -0.437919 -0.591198 -0.062606 -0.683572 0.156208 -0.447493 0.071289 0.213981 -0.360354 -0.540063 -0.520736 0.218474 0.250452 0.243622 0.242251 0.250909 0.250317 0.205785 0.294041 0.280236 0.182505 0.233716 0.236017 0.236407 0.242897 0.386639 0.248051 0.217637 0.222077 0.227381 0.229992 0.244080</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.20005482e+00 -1.49665069e+00 1.33078238e+00</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">-8.1337 -3.8041 3.3825</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.5953</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-129.9787 -137.2914 -140.4895</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-15.3428 15.2673 14.6919</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.9412 -1.3715 -4.5697 -15.3428 15.2673 14.6919</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-255.7265 -8.4052 30.4464 -48.7013 -44.6787 28.6994 -15.9596 -27.1328 50.3045 13.8889</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4372.5042 -3394.2051 -1197.0712 -196.9427 114.3912 -251.4845 142.1815 -34.9224 13.1004 -1626.3722 -1064.9003 -808.0385 91.5294 88.9656 -84.6217</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1090.7113029</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.203E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.941E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.4171052,-1.0196786,-3.3974266,-11.40703,11.3508325,10.9231042</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H21N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-3.2000548 -1.4966507 1.3307824</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.04934693"
                        y3="0.97567956"
                        z3="1.52801386">
                     <property dictRef="cc:force">
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                  <bond atomRefs2="a11 a13" order="S"/>
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                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
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                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
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                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2075999999998</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3">
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000165181</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H21NO4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        z3="-1.20434"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.98638"
                        y3="0.09719"
                        z3="0.43258"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.48245"
                        y3="-3.77692"
                        z3="0.83748"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.44288"
                        y3="2.42577"
                        z3="-0.13326"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.00207"
                        y3="-1.71959"
                        z3="-1.70625"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.40037"
                        y3="1.81791"
                        z3="-1.13383"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.21245"
                        y3="-0.25697"
                        z3="-0.20372"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.22802"
                        y3="-1.14636"
                        z3="-1.28702"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.61537"
                        y3="4.5253"
                        z3="0.78162"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.64553"
                        y3="0.11412"
                        z3="-0.20193"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.60466"
                        y3="-2.03989"
                        z3="0.50365"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.44785"
                        y3="-1.19004"
                        z3="2.38428"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.49065"
                        y3="0.23094"
                        z3="2.63728"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.2125"
                        y3="-3.30056"
                        z3="-1.54474"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.9219"
                        y3="-1.92856"
                        z3="-2.46295"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.38294"
                        y3="-0.63262"
                        z3="1.45404"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.84315"
                        y3="-1.94137"
                        z3="2.54675"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.08734"
                        y3="2.1278"
                        z3="1.36575"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.12098"
                        y3="-0.11975"
                        z3="-1.89523"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.5356"
                        y3="-4.0065"
                        z3="1.3911"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.33757"
                        y3="-4.05151"
                        z3="1.47873"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.51663"
                        y3="-4.4157"
                        z3="-0.0628"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.01139"
                        y3="-2.4591"
                        z3="-2.51477"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.16168"
                        y3="-1.42072"
                        z3="-1.78636"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.00727"
                        y3="1.20921"
                        z3="1.66792"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.81541"
                        y3="5.59326"
                        z3="0.61278"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.82595"
                        y3="4.26258"
                        z3="1.83745"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.4439"
                        y3="4.29526"
                        z3="0.55234"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.90151"
                        y3="-0.95994"
                        z3="-0.12766"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.67714"
                        y3="0.43493"
                        z3="-1.26055"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.3563"
                        y3="0.70896"
                        z3="0.38995"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
               </bondArray>
               <formula concise="C 19 H 21 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2075999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,24,23,19,22,9,12,11,15,14,13,8,7,20,21,18,10,16,6,5,4,1,3,2/CRV:4.3,5.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:45OOOO1NCCC3CC3CCC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s6;s6;s7;s5s9;s10s11;s6;s8;s1s10;s5;s2s14;s13;s4s15s18;s3s16;s19s21;s2;s3;s7;s9;s9;s11;s11;s12;s12;s14;s15;s17;s17;s17;s19;s22;s1;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14712.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=000165181-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000165181</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000188 0.000064 0.037350 0.012817</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">-7.014082e-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">2139.9771647524</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">282</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">660</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">282</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">87</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">87</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.049347"
                                 y3="0.97568"
                                 z3="1.528014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.5176"
                                 y3="3.818654"
                                 z3="-0.129079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.330451"
                                 y3="0.377939"
                                 z3="0.383561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.15591"
                                 y3="2.532099"
                                 z3="-1.862574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.602789"
                                 y3="-2.357321"
                                 z3="0.42682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.613202"
                                 y3="0.167518"
                                 z3="0.574206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.381896"
                                 y3="-1.87725"
                                 z3="-0.276578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.566811"
                                 y3="-0.38037"
                                 z3="-0.421779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.222126"
                                 y3="-0.55883"
                                 z3="1.912585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.749631"
                                 y3="-0.416563"
                                 z3="-0.009007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.498446"
                                 y3="-2.233107"
                                 z3="-1.489778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.585811"
                                 y3="-1.374477"
                                 z3="1.632011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.773808"
                                 y3="-1.393247"
                                 z3="-1.098921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.612143"
                                 y3="1.672792"
                                 z3="0.660524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.407419"
                                 y3="0.340823"
                                 z3="-1.204345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.986379"
                                 y3="0.097185"
                                 z3="0.432584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.482453"
                                 y3="-3.776916"
                                 z3="0.837484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.442883"
                                 y3="2.425771"
                                 z3="-0.133258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.400368"
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                                 id="a24"
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                           <atom elementType="H"
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                           <atom elementType="H"
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                                 y3="4.262582"
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
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                                 z3="0.552341">
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                                 id="a43"
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                                 id="a44"
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                                 z3="-1.260548">
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                                 id="a45"
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 21 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2075999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,24,23,19,22,9,12,11,15,14,13,8,7,20,21,18,10,16,6,5,4,1,3,2/CRV:4.3,5.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:45OOOO1NCCC3CC3CCC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s6;s6;s7;s5s9;s10s11;s6;s8;s1s10;s5;s2s14;s13;s4s15s18;s3s16;s19s21;s2;s3;s7;s9;s9;s11;s11;s12;s12;s14;s15;s17;s17;s17;s19;s22;s1;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.471221 2.957820 3.806538 4.166892 3.610912 7.186014 4.709373 1.801027 1.784063 0.000000 5.305020 7.586532 4.671950 7.213765 5.473025 4.830050 4.106394 4.637377 5.802426 3.470280 2.720474 6.285420 2.161547 5.834204 5.392835 3.901551 5.759248 6.439375 1.095747 6.297891 3.410698 2.170442 8.157689 5.017734 4.016257 5.626640 6.785590 2.568018 2.981341 6.941641 7.032331 6.308729 5.674296 5.498313 6.862597 5.508488 0.000000 4.603231 7.902645 2.823511 8.317310 7.178675 5.558258 5.763597 5.979964 6.588654 3.976099 4.739691 7.564124 3.457018 6.192447 6.826037 3.458274 7.522012 6.995664 2.181663 7.346765 2.181764 1.093771 8.047973 2.658569 5.324045 6.220542 7.365145 4.767134 5.153490 8.248792 8.253153 6.255239 7.398745 7.017223 8.591887 7.519327 2.496502 0.000000 0.995856 5.523841 2.022718 7.224900 6.762637 3.922901 5.707197 5.274071 4.590604 3.248408 5.840432 6.161113 4.406421 3.785485 6.190545 1.950608 7.462451 4.952586 4.579663 6.120691 2.386379 3.785379 4.990538 3.414086 4.995823 4.267018 4.704041 6.405165 6.507538 6.653789 6.702682 3.075893 7.212319 6.922278 8.244272 8.071459 5.651826 4.492350 0.000000 5.510587 2.047600 7.330214 4.579961 8.151141 5.429650 7.544564 6.108946 6.301045 6.241313 8.110074 7.261031 7.366605 3.926028 5.781399 6.171659 9.519968 3.314107 8.172754 4.451519 7.149513 8.085852 1.099577 8.510495 7.636847 7.020437 5.771403 9.171615 8.127066 6.786867 8.038820 3.659415 6.651633 9.658153 10.006641 10.174961 9.089163 8.928786 5.911522 0.000000 4.377992 2.131356 6.617607 4.702493 6.997867 4.290757 6.517340 5.216319 4.838245 5.271267 7.305592 5.908955 6.570380 2.852696 5.209006 5.218561 8.269066 2.763722 7.506122 4.157367 6.395419 7.446715 1.108211 7.952917 6.445866 5.493002 4.163617 8.307627 7.538753 5.536081 6.562101 2.369362 6.197161 8.311470 8.692587 9.043331 8.495486 8.385006 4.903610 1.808491 0.000000 3.814314 2.130487 5.520791 4.679657 7.318121 4.261007 6.490031 5.182024 5.309245 4.754980 6.904913 6.518492 5.932503 2.829181 5.182039 4.474080 8.590975 2.743171 6.611165 4.131621 5.381380 6.383236 1.107947 6.716233 6.421526 5.851471 4.960662 7.907280 7.049344 6.304108 7.326518 2.342353 6.179904 8.575612 9.210119 9.220838 7.581919 7.208590 4.164017 1.809513 1.806957 0.000000 4.618122 8.824864 2.125912 9.861096 8.636160 6.648706 7.342457 7.496551 7.420896 5.181817 6.666019 8.677726 5.236838 7.069670 8.478774 4.093856 8.897063 8.087227 4.274893 8.811929 2.780470 2.920013 8.566472 1.106644 6.625338 6.832067 7.981676 6.698339 7.276732 9.423907 9.197000 6.750485 9.232311 8.179163 9.874153 9.100085 4.804041 2.447580 4.038062 9.413278 8.740432 7.606907 0.000000 4.607531 8.030819 2.126006 9.098531 8.899495 6.557910 7.492950 7.337780 7.658730 5.154774 6.731179 8.939638 5.235549 6.691626 8.085298 4.074611 9.419143 7.478564 4.283308 8.196022 2.769526 2.915364 7.777998 1.106608 6.978400 7.310315 8.161608 6.980144 7.111902 9.518071 9.630036 6.403834 8.838399 8.875867 10.435356 9.596922 4.835918 2.452860 4.037771 8.501232 8.157123 6.750960 1.810925 0.000000 4.462750 8.481620 2.052721 9.943833 9.469352 6.992926 8.186108 8.038730 7.833146 5.732422 7.692635 9.265241 6.148186 7.039982 8.915157 4.412739 9.922038 8.003025 5.408440 8.957170 3.342039 4.005069 7.957514 1.099699 7.484918 7.340293 8.176404 7.935259 8.250317 9.888624 9.813554 6.501164 9.784045 9.247691 10.854424 10.256502 6.111642 3.753428 3.619312 8.679833 8.142984 6.916961 1.805538 1.805688 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H21NO4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.932168"
                                 y3="1.107171"
                                 z3="1.577693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.807096"
                                 y3="3.613832"
                                 z3="-0.235075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.282084"
                                 y3="0.667906"
                                 z3="0.502778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.292824"
                                 y3="2.158871"
                                 z3="-1.972886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.40946"
                                 y3="-2.614496"
                                 z3="0.453701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.632226"
                                 y3="0.065012"
                                 z3="0.582789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.213305"
                                 y3="-2.054581"
                                 z3="-0.232976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.513401"
                                 y3="-0.581299"
                                 z3="-0.420879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.215049"
                                 y3="-0.676011"
                                 z3="1.924739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.787284"
                                 y3="-0.421203"
                                 z3="0.046891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.273692"
                                 y3="-2.366892"
                                 z3="-1.415583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.501673"
                                 y3="-1.605155"
                                 z3="1.633312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.917084"
                                 y3="-1.41836"
                                 z3="-1.016706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.753561"
                                 y3="1.567115"
                                 z3="0.630409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.388736"
                                 y3="0.051154"
                                 z3="-1.241211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.967429"
                                 y3="0.200714"
                                 z3="0.504018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.186638"
                                 y3="-4.009663"
                                 z3="0.903407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.621315"
                                 y3="2.23177"
                                 z3="-0.201716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.182527"
                                 y3="-1.659144"
                                 z3="-1.586482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.501447"
                                 y3="1.525278"
                                 z3="-1.20852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.23365"
                                 y3="-0.068645"
                                 z3="-0.094054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.347728"
                                 y3="-0.97935"
                                 z3="-1.153487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.987627"
                                 y3="4.412185"
                                 z3="0.678079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.628498"
                                 y3="0.496933"
                                 z3="-0.044746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.445658"
                                 y3="-2.135607"
                                 z3="0.569183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.405089"
                                 y3="-1.23151"
                                 z3="2.430521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.564125"
                                 y3="0.106565"
                                 z3="2.622409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.097884"
                                 y3="-3.408883"
                                 z3="-1.436386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.695228"
                                 y3="-2.120573"
                                 z3="-2.405919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.35071"
                                 y3="-0.934266"
                                 z3="1.417702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.736108"
                                 y3="-2.169045"
                                 z3="2.556027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.110808"
                                 y3="2.093533"
                                 z3="1.339918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.045437"
                                 y3="-0.481594"
                                 z3="-1.936573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.238859"
                                 y3="-4.149124"
                                 z3="1.484791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.033128"
                                 y3="-4.336875"
                                 z3="1.531266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.14679"
                                 y3="-4.670303"
                                 z3="0.019277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.271434"
                                 y3="-2.414477"
                                 z3="-2.375298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.312712"
                                 y3="-1.189479"
                                 z3="-1.623579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.864516"
                                 y3="1.42027"
                                 z3="1.733972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.267945"
                                 y3="5.456284"
                                 z3="0.477211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.203343"
                                 y3="4.158501"
                                 z3="1.735076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.092119"
                                 y3="4.262735"
                                 z3="0.479685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.96745"
                                 y3="-0.550991"
                                 z3="0.063082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.661297"
                                 y3="0.79403"
                                 z3="-1.110221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.27421"
                                 y3="1.160896"
                                 z3="0.548168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 21 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2075999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,24,23,19,22,9,12,11,15,14,13,8,7,20,21,18,10,16,6,5,4,1,3,2/CRV:4.3,5.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:45OOOO1NCCC3CC3CCC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s6;s6;s7;s5s9;s10s11;s6;s8;s1s10;s5;s2s14;s13;s4s15s18;s3s16;s19s21;s2;s3;s7;s9;s9;s11;s11;s12;s12;s14;s15;s17;s17;s17;s19;s22;s1;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2904326 0.2106599 0.1505495</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17391 NPrTT= 88977 LenC2= 15392 LenP2D= 48895.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 282 RedAO= T EigKep= 3.40D-04 NBF= 282</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 272 272 272 272 272 MxSgAt= 45 MxSgA2= 45.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.37314711988</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.37119785797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001949261909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.57574714442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.204549286452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.54665567528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.029091469137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.67879028231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.132134607029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.70848867018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029698387864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.71060252690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002113856726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.71127749220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000674965297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.71131326559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035773394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.71131598399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002718391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.71141139910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095415118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.71141168372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000284614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.71141176251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.71141199582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000233307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.71141201303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.71141201370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.71141201388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.71141201392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.71141201387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1090.71141201</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">1.085450828776e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.824502200618e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.508362795076e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=807738172.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      261064 IEndB=      261064 NGot=   939524096 MDV=   143118377</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   143118377 LenY=   143038412</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  39903 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523360 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=807490356.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 5.08D+02 7.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 1.62D+02 2.37D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 7.84D-01 5.71D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 3.73D-04 1.26D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 4.58D-08 1.80D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 4.73D-12 1.71D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 2.38D-15 2.73D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 646 with 138 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 229.88 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">267.653 2.066 238.446 -9.247 10.152 183.528</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">479.685 37.200 426.042 -71.567 15.805 395.478</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">PT6123.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-11T12:20:46.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="87">-18.81727 -18.79540 -18.78428 -18.72674 -13.99893 -9.97468 -9.97284 -9.97048 -9.96866 -9.95616 -9.94189 -9.94158 -9.93255 -9.92835 -9.92682 -9.92671 -9.91897 -9.91715 -9.91576 -9.91534 -9.91256 -9.90939 -9.89756 -9.89588 -0.99724 -0.96652 -0.96446 -0.91690 -0.85531 -0.79969 -0.77147 -0.72919 -0.70143 -0.69403 -0.68439 -0.66925 -0.64761 -0.64140 -0.62186 -0.60879 -0.56261 -0.55940 -0.55469 -0.53505 -0.53117 -0.49781 -0.48960 -0.47598 -0.45661 -0.45224 -0.43915 -0.43218 -0.42891 -0.42513 -0.41306 -0.40859 -0.40510 -0.39961 -0.39707 -0.39417 -0.37642 -0.37178 -0.36721 -0.36564 -0.35726 -0.35070 -0.34503 -0.34264 -0.33398 -0.33087 -0.32603 -0.31364 -0.31172 -0.30695 -0.30343 -0.30063 -0.29268 -0.28071 -0.27869 -0.26943 -0.26706 -0.22216 -0.21575 -0.19365 -0.19118 -0.17826 -0.16558</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="195">-0.08122 -0.04376 -0.03421 -0.01257 0.00803 0.04404 0.05335 0.06735 0.07320 0.07715 0.08101 0.08601 0.09326 0.09535 0.09708 0.10211 0.10939 0.11031 0.11835 0.12293 0.13042 0.13667 0.13800 0.14320 0.14703 0.15199 0.15346 0.15860 0.16824 0.17018 0.17518 0.17670 0.17901 0.18284 0.19014 0.19222 0.20174 0.21128 0.21287 0.21512 0.21902 0.22192 0.22910 0.23396 0.24435 0.24730 0.25631 0.25867 0.26310 0.27134 0.28141 0.28571 0.29065 0.29395 0.29669 0.30240 0.30682 0.31078 0.31429 0.31642 0.32373 0.33459 0.34082 0.34348 0.35073 0.35539 0.35926 0.36747 0.37470 0.37878 0.38404 0.38690 0.39600 0.40104 0.40629 0.40693 0.41824 0.42504 0.42814 0.43202 0.44541 0.45298 0.45897 0.46560 0.48057 0.48570 0.48951 0.49560 0.51260 0.51963 0.53210 0.53724 0.55179 0.55753 0.55888 0.57329 0.58991 0.59564 0.60271 0.61662 0.62380 0.63056 0.64212 0.65653 0.66036 0.68248 0.70026 0.70191 0.71678 0.73066 0.74677 0.75585 0.77443 0.78201 0.79020 0.79477 0.79945 0.81726 0.82304 0.83520 0.83662 0.86854 0.87363 0.88585 0.89475 0.89602 0.92423 0.94137 0.95304 0.97013 0.97889 0.98750 0.99399 1.00480 1.01195 1.02992 1.03991 1.05049 1.05696 1.06206 1.07099 1.07818 1.08329 1.09559 1.09741 1.11013 1.13154 1.14026 1.14421 1.15801 1.17280 1.17533 1.17923 1.20179 1.21764 1.24663 1.25192 1.27437 1.28391 1.33179 1.38249 1.41127 1.42851 1.44125 1.46980 1.55226 1.67154 1.73811 1.74568 1.79316 1.81924 22.31013 22.42974 22.49473 22.52180 22.53588 22.57161 22.58414 22.59365 22.60218 22.61763 22.63530 22.65161 22.68440 22.70185 22.72475 22.74359 22.76313 22.79351 22.81783 31.59964 41.52317 41.54439 41.57298 41.58746</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">-0.459525 -0.224193 -0.335930 -0.212214 -0.095086 0.135141 -0.132483 0.454188 -0.544706 0.135358 -0.624119 -0.422477 0.384750 -0.437863 -0.591284 -0.062753 -0.683528 0.156232 -0.447495 0.071449 0.213951 -0.360269 -0.540053 -0.520734 0.218567 0.250446 0.243591 0.242237 0.250921 0.250348 0.205841 0.294071 0.280243 0.182501 0.233711 0.236009 0.236403 0.242893 0.386653 0.248050 0.217628 0.222066 0.227399 0.229987 0.244079</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O O N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.072872 -0.224193 -0.335930 -0.212214 -0.095086 0.135141 0.086084 0.454188 -0.050669 0.135358 -0.130961 0.033711 0.384750 -0.143792 -0.311041 -0.062753 -0.031306 0.156232 -0.211092 0.071449 0.213951 -0.117376 0.147690 0.180731</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.27446814e+00 -1.20213227e+00 1.44343867e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.67653493e+02 2.06554088e+00 2.38446356e+02 -9.24748741e+00 1.01516885e+01 1.83527899e+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">-6.0400 0.0002 0.0005 0.0007 4.5809 12.4895 35.4834 48.9249 63.2016</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="129">35.4722 48.9188 63.1991 80.1402 98.1815 108.5223 133.5924 142.3431 150.5835 182.6375 192.5290 196.7938 222.8827 235.8345 237.9821 238.7561 270.1888 271.3789 295.4406 315.0789 321.7452 345.8293 364.8515 378.4394 407.4024 415.4380 432.7893 448.9454 491.0907 500.2919 511.0203 516.6533 527.7566 536.0844 544.1908 570.9440 609.8527 624.3913 627.3274 677.0140 688.1498 702.0942 723.1123 727.6977 752.2980 763.8776 788.1951 801.1691 833.5016 855.3461 865.6790 889.1180 901.7412 909.4095 914.9344 929.5989 954.9816 960.2559 992.9964 1008.4675 1038.4426 1086.0308 1104.6415 1114.3738 1116.2609 1117.5467 1124.3785 1137.1578 1140.0468 1144.8018 1152.2057 1163.6465 1165.2857 1170.9473 1185.3311 1199.9431 1215.7769 1222.9356 1241.2499 1244.2493 1252.5721 1263.5386 1277.9727 1320.5510 1338.9275 1349.1802 1361.5742 1419.5193 1422.8223 1432.1207 1433.5273 1445.0373 1452.1318 1455.7580 1461.9752 1463.8741 1465.7129 1466.0303 1466.5069 1471.9605 1473.9195 1478.6828 1568.1069 1574.9675 1594.3720 1600.7180 1620.6865 1700.0941 2849.1771 2862.8624 2955.0780 2969.1591 2994.9855 3003.2690 3012.5597 3030.5103 3040.8265 3059.9944 3061.3248 3064.3796 3081.6395 3087.5646 3127.1858 3129.5871 3132.0944 3151.3427 3164.2286 3173.0809 3481.6717</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">5.1205 4.0459 4.7107 4.2221 4.0163 3.5003 4.0582 3.7581 4.2232 2.6757 3.1582 3.3143 1.3886 2.3325 1.2470 1.2886 3.5366 2.4837 3.8735 5.8156 4.9888 5.0138 3.1034 2.8718 4.0475 3.5129 3.5677 5.2475 5.4650 4.7018 3.4567 1.1458 6.1927 3.8300 4.2916 4.2701 5.0056 4.3136 4.2513 3.2543 4.9042 4.0963 4.7019 5.8049 4.7791 3.4862 1.3501 3.6456 2.9041 1.8738 3.5727 3.3028 1.9477 1.4420 2.2486 3.6674 4.7541 3.5507 2.2480 2.9731 5.1799 2.3288 1.3461 1.2679 1.7290 1.2551 1.6584 1.7757 1.7319 1.9853 1.9029 2.6733 1.4981 1.7748 2.8073 2.9571 1.5938 1.4252 1.8700 2.5863 2.3907 1.5170 1.4635 1.2279 2.0319 2.3396 3.3779 1.7930 1.1721 1.2352 1.4475 2.1678 1.0860 1.0841 1.9179 1.0531 1.0609 1.2046 1.0589 1.0535 1.0669 1.1953 10.4186 4.2431 1.2609 5.9252 6.6282 8.3831 1.0561 1.0780 1.0331 1.0323 1.0594 1.0598 1.0605 1.0725 1.1033 1.1046 1.1042 1.1054 1.1051 1.1019 1.0994 1.0989 1.0902 1.0933 1.0949 1.0895 1.0642</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="129">0.0038 0.0057 0.0111 0.0160 0.0228 0.0243 0.0427 0.0449 0.0564 0.0526 0.0690 0.0756 0.0406 0.0764 0.0416 0.0433 0.1521 0.1078 0.1992 0.3402 0.3043 0.3533 0.2434 0.2423 0.3958 0.3572 0.3937 0.6231 0.7765 0.6934 0.5318 0.1802 1.0162 0.6485 0.7488 0.8201 1.0969 0.9908 0.9857 0.8788 1.3683 1.1897 1.4486 1.8111 1.5936 1.1985 0.4942 1.3787 1.1887 0.8077 1.5775 1.5383 0.9331 0.7026 1.1090 1.8672 2.5545 1.9290 1.3060 1.7815 3.2911 1.6184 0.9678 0.9277 1.2693 0.9235 1.2353 1.3529 1.3262 1.5330 1.4884 2.1328 1.1986 1.4337 2.3239 2.5087 1.3880 1.2559 1.6975 2.3591 2.2100 1.4269 1.4082 1.2616 2.1462 2.5091 3.6896 2.1287 1.3980 1.4926 1.7525 2.6670 1.3492 1.3536 2.4152 1.3296 1.3428 1.5254 1.3418 1.3448 1.3655 1.5398 15.0943 6.2012 1.8885 8.9451 10.2575 14.2759 5.0511 5.2057 5.3151 5.3620 5.5990 5.6318 5.6708 5.8035 6.0107 6.0937 6.0968 6.1159 6.1834 6.1890 6.3345 6.3414 6.3010 6.3970 6.4592 6.4632 7.6007</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="129">2.3843 3.3715 1.4509 4.9353 0.7144 0.2495 2.5676 2.6478 0.5540 2.1196 1.9528 1.4653 0.5732 1.3518 1.0372 0.1747 1.5425 0.4188 5.6495 5.1286 6.6931 1.9191 1.2545 3.0007 1.9863 7.4577 0.8812 1.8071 7.4420 7.6493 2.5828 103.4264 2.3924 8.1536 3.8756 5.1635 1.6041 0.7966 10.7440 1.3661 2.3421 2.1563 8.8164 2.7331 0.7458 9.3927 50.0522 16.7974 23.0036 25.9283 7.1645 14.6841 9.2564 3.0154 15.7115 45.5300 37.9143 14.2578 5.2461 46.5849 73.3569 14.8933 5.8035 0.3266 39.0452 0.1572 11.9002 11.3329 50.3316 15.3115 25.0499 99.2622 31.1105 14.9436 55.5175 24.7655 23.6787 1.1777 18.8751 39.4691 78.8913 115.9471 19.1317 3.9867 8.9698 12.2941 7.7174 57.7687 4.0316 10.7503 46.1927 45.3782 2.6423 10.3275 89.1847 11.0025 10.6814 6.2368 18.3663 28.6346 8.6351 2.8572 314.5630 15.7204 8.4703 85.9217 14.9454 57.7644 107.9279 55.6617 45.8220 70.6162 34.1168 15.0945 50.2864 47.7113 46.2682 37.7626 22.0597 7.0418 42.2245 23.3711 25.5915 26.5710 2.7647 2.2391 14.7182 12.7682 97.1618</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="45">8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        y3="-2.459095"
                        z3="-2.514772"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.161676"
                        y3="-1.42072"
                        z3="-1.786359"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.007271"
                        y3="1.209214"
                        z3="1.667915"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.81541"
                        y3="5.593264"
                        z3="0.612779"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.825951"
                        y3="4.262582"
                        z3="1.837448"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.443902"
                        y3="4.295258"
                        z3="0.552341"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.901513"
                        y3="-0.959942"
                        z3="-0.127655"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.677136"
                        y3="0.434927"
                        z3="-1.260548"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.356297"
                        y3="0.708956"
                        z3="0.389954"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2075999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,24,23,19,22,9,12,11,15,14,13,8,7,20,21,18,10,16,6,5,4,1,3,2/CRV:4.3,5.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:45OOOO1NCCC3CC3CCC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s6;s6;s7;s5s9;s10s11;s6;s8;s1s10;s5;s2s14;s13;s4s15s18;s3s16;s19s21;s2;s3;s7;s9;s9;s11;s11;s12;s12;s14;s15;s17;s17;s17;s19;s22;s1;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
