<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000267485</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.53743"
                        y3="1.57972"
                        z3="0.24443"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.04292"
                        y3="-0.44785"
                        z3="0.32511"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.30792"
                        y3="-0.9873"
                        z3="0.02228"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.12496"
                        y3="1.86716"
                        z3="0.03693"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.32751"
                        y3="-0.23143"
                        z3="0.1289"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.68548"
                        y3="-0.4238"
                        z3="0.09124"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.85286"
                        y3="0.39223"
                        z3="0.24444"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.70953"
                        y3="-0.76169"
                        z3="0.29044"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.92056"
                        y3="-1.06894"
                        z3="0.21165"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.47666"
                        y3="0.23298"
                        z3="0.20568"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.15383"
                        y3="-2.03485"
                        z3="0.29594"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.75526"
                        y3="-2.18546"
                        z3="0.25636"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.74285"
                        y3="2.81299"
                        z3="0.19848"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.9972"
                        y3="-1.55912"
                        z3="0.37381"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.54114"
                        y3="-1.27355"
                        z3="0.17109"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.80467"
                        y3="3.89478"
                        z3="0.21199"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-7.33625"
                        y3="-0.8485"
                        z3="0.40127"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.96261"
                        y3="0.38038"
                        z3="0.00835"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.5205"
                        y3="0.72489"
                        z3="0.04554"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.09563"
                        y3="1.15532"
                        z3="-0.03944"/>
                  <atom elementType="C"
                        id="a21"
                        x3="7.21651"
                        y3="0.25088"
                        z3="-0.05701"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.7014"
                        y3="-1.01965"
                        z3="-0.01897"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.80384"
                        y3="1.09176"
                        z3="0.17037"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.77785"
                        y3="-2.92242"
                        z3="0.3303"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.34013"
                        y3="-3.19097"
                        z3="0.26139"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.0881"
                        y3="2.84095"
                        z3="1.08628"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.14364"
                        y3="2.80907"
                        z3="-0.72814"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.85954"
                        y3="-2.17942"
                        z3="-0.52792"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.8049"
                        y3="-2.14669"
                        z3="1.28738"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.86581"
                        y3="-2.32513"
                        z3="0.17988"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.43031"
                        y3="3.82518"
                        z3="1.11305"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.48386"
                        y3="3.79462"
                        z3="-0.6464"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.35655"
                        y3="4.89382"
                        z3="0.1810"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.46487"
                        y3="-0.21192"
                        z3="-0.48609"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.41254"
                        y3="-0.18116"
                        z3="1.27192"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-8.16819"
                        y3="-1.55926"
                        z3="0.43847"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.10386"
                        y3="-1.36464"
                        z3="0.09543"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.14946"
                        y3="2.23129"
                        z3="-0.06018"/>
                  <atom elementType="H"
                        id="a39"
                        x3="8.24915"
                        y3="0.54493"
                        z3="-0.09323"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.09631"
                        y3="-2.01269"
                        z3="-0.01318"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a37" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
               </bondArray>
               <formula concise="C16H18N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.1821999999998</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/C16H18N2O4/c1-3-20-13-8-7-12(10-15(13)21-4-2)11-17-18-16(19)14-6-5-9-22-14/h5-11,18H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,13,21,20,12,11,22,10,15,9,8,18,7,19,5,6,4,2,1,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:40OOOO1N2NC3C3C3C3C3C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s2s7;;s7s9;s8;s9s11;s1;s2;s5s9;s13;s14;s3;s4s6s18;s18;s20;s3s21;s10;s11;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s6;s20;s21;s22;/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-29854.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=000267485.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000267485</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 2 3 3 4 5 5 6 6 7 7 8 9 9 9 10 11 11 12 13 13 13 14 14 14 15 16 16 16 17 17 17 18 18 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">7 13 8 14 18 22 19 6 15 19 37 8 10 11 10 12 15 23 12 24 25 16 26 27 17 28 29 30 31 32 33 34 35 36 19 20 21 38 22 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.3707 1.4678 1.3703 1.4656 1.4107 1.3945 1.2088 1.3721 1.3062 1.4209 1.0297 1.4379 1.3859 1.3892 1.4157 1.3947 1.4765 1.0915 1.4072 1.0855 1.0879 1.5159 1.1035 1.1035 1.5162 1.1031 1.1031 1.1006 1.0992 1.0992 1.0954 1.0996 1.0996 1.0948 1.4832 1.3735 1.4404 1.0775 1.3715 1.0743 1.0687</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">7 8 18 6 5 5 19 1 1 8 2 2 7 10 10 12 7 7 9 8 8 12 9 9 11 1 1 1 16 16 26 2 2 2 17 17 28 5 5 9 13 13 13 31 31 32 14 14 14 34 34 35 3 3 19 4 4 6 18 18 21 20 20 22 3 3 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 2 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">13 14 22 15 19 37 37 8 10 10 7 11 11 12 15 15 9 23 23 12 24 24 11 25 25 16 26 27 26 27 27 17 28 29 28 29 29 9 30 30 31 32 33 32 33 33 34 35 36 35 36 36 19 20 20 6 18 18 21 38 38 22 39 39 21 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">117.2291 117.4375 105.4742 119.0043 117.9816 122.0156 120.0028 113.4336 126.5471 120.0193 113.3761 126.8031 119.8209 120.0808 121.0763 118.8429 119.7089 121.5053 118.7859 119.7053 121.3012 118.9935 120.6649 120.7768 118.5583 102.7172 108.5007 108.4976 112.9769 112.978 110.7003 102.7255 108.5399 108.5354 112.8662 112.8678 110.8372 119.0988 125.7997 115.1015 111.1506 111.1517 111.3498 106.4216 108.2885 108.2884 111.1007 111.1035 111.5582 106.2291 108.3218 108.3226 117.5785 110.2084 132.2131 124.8807 122.5105 112.6088 106.7428 127.2483 126.0089 106.8027 125.208 127.9892 110.7719 112.9955 136.2325</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">13 13 7 7 7 14 14 8 8 8 22 22 18 18 15 15 6 6 5 5 37 37 1 1 10 10 1 1 8 8 2 2 7 7 12 12 15 15 10 10 15 15 10 10 12 12 8 8 24 24 1 1 1 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 3 3 20 20 3 3 19 19 18 18 38 38 20 20 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">7 7 13 13 13 8 8 14 14 14 18 18 22 22 6 6 15 15 19 19 19 19 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">8 10 16 26 27 7 11 17 28 29 19 20 21 40 19 37 9 30 4 18 4 18 2 11 2 11 9 23 9 23 12 24 12 24 7 23 7 23 11 25 11 25 5 30 5 30 9 25 9 25 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 4 6 4 6 21 38 21 38 22 39 22 39 3 40 3 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">-179.9807 0.022 -179.9939 -60.1593 60.1716 -179.978 0.0242 -179.9892 -60.2596 60.2815 -179.9991 0.0 0.0001 -179.9999 179.993 -0.0129 -179.9991 0.0006 -0.014 179.9875 179.9919 -0.0067 0.0068 -179.9951 -179.9957 0.0023 179.9963 -0.004 -0.0008 179.999 179.9953 -0.0041 -0.0024 179.9982 -0.0006 179.9997 179.9995 -0.0002 0.0004 179.9994 -179.9997 -0.0007 -0.0124 179.9879 179.9877 -0.012 0.0011 -179.9979 -179.9995 0.0015 59.1568 -59.1834 179.9864 -57.5238 -175.864 63.3058 175.8341 57.4939 -63.3364 58.9849 -59.0511 179.9654 -57.6953 -175.7313 63.2852 175.6604 57.6244 -63.3591 -179.9894 0.0092 0.0118 -179.9896 0.0 179.9995 179.9988 -0.0016 0.0001 180.0 -179.9994 0.0004 -0.0001 179.9998 180.0 -0.0001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">202</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 14196 NPrTT= 72906 LenC2= 10892 LenP2D= 33774.</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= 256 RedAO= T EigKep= 4.03D-04 NBF= 256</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256</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 7 out of a maximum of 202</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="114">0.00552 0.00555 0.00797 0.00824 0.00989 0.01077 0.01416 0.01499 0.01634 0.01665 0.01716 0.01745 0.01803 0.01827 0.01898 0.01958 0.01988 0.02044 0.02070 0.02078 0.02081 0.02084 0.02099 0.02144 0.02157 0.02168 0.02316 0.02927 0.04697 0.05455 0.05477 0.05600 0.05695 0.05727 0.05749 0.05768 0.05785 0.10703 0.11001 0.12310 0.13462 0.13474 0.14889 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16038 0.16099 0.16385 0.20911 0.21792 0.21952 0.22134 0.22288 0.22823 0.23229 0.23397 0.24561 0.24594 0.24647 0.24993 0.25000 0.25000 0.25004 0.25053 0.27044 0.30632 0.30754 0.31589 0.32316 0.33173 0.33299 0.33322 0.33341 0.33399 0.33723 0.33747 0.33774 0.33785 0.34136 0.34236 0.34637 0.34842 0.35082 0.35415 0.35513 0.36140 0.36334 0.36697 0.37359 0.37677 0.39520 0.40777 0.41119 0.41484 0.42741 0.43456 0.43991 0.45957 0.46332 0.47073 0.47298 0.49698 0.49798 0.50885 0.53521 0.65455 0.88740</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.00129406D-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">0.00080973 0.00000038</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000020 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="192">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="192">2.63766 2.79635 2.63486 2.79267 2.68888 2.65568 2.38611 2.61281 2.49433 2.65195 1.95120 2.72097 2.65304 2.67061 2.69612 2.67444 2.76402 2.06553 2.66819 2.06617 2.07203 2.88257 2.09581 2.09578 2.88349 2.09679 2.09683 2.09736 2.08492 2.08493 2.08848 2.08446 2.08446 2.08868 2.79774 2.62157 2.73001 2.05471 2.61909 2.05594 2.05316 2.04506 2.05425 1.85743 2.04163 2.10481 2.11751 2.06087 2.01642 2.17796 2.08880 2.01987 2.17943 2.08389 2.08133 2.11068 2.09117 2.10722 2.12503 2.05093 2.10233 2.09841 2.08245 2.10279 2.09328 2.08711 1.86141 1.90785 1.90783 1.94661 1.94667 1.89292 1.85996 1.90838 1.90867 1.94478 1.94456 1.89690 2.11247 2.13540 2.03532 1.93172 1.93167 1.91908 1.89003 1.89524 1.89518 1.93005 1.93014 1.92191 1.88935 1.89576 1.89572 2.07943 1.90636 2.29739 2.18618 2.12391 1.97309 1.87269 2.17795 2.23254 1.86950 2.21393 2.19975 1.91880 2.02062 2.34377 -3.14031 0.00094 3.13977 -1.03658 1.03287 3.13967 -0.00166 -3.13945 -1.03536 1.03974 -3.14132 0.00006 -0.00001 -3.14158 -3.14105 -0.00014 3.14058 -0.00010 -0.00068 -3.14130 3.14157 0.00095 -0.00019 3.14116 -3.14146 -0.00011 -3.14133 0.00029 -0.00010 3.14153 3.14144 0.00003 0.00012 -3.14130 0.00029 -3.14134 -3.14080 0.00076 -0.00028 -3.14150 3.14081 -0.00041 0.00056 3.14130 -3.14052 0.00022 0.00008 3.14130 3.14149 -0.00047 1.04864 -1.04690 -3.14068 -1.03319 -3.12874 1.06067 3.13049 1.03494 -1.05883 1.04526 -1.04735 3.14055 -1.03529 -3.12790 1.06000 3.12605 1.03344 -1.06185 -3.14022 0.00044 0.00165 -3.14088 -0.00008 -3.14150 3.14126 -0.00016 0.00007 -3.14156 3.14148 -0.00015 -0.00003 3.14153 -3.14159 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="192">-0.00001 0.00006 0.00000 0.00006 0.00002 0.00005 -0.00002 0.00002 -0.00001 0.00008 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00003 -0.00005 0.00002 -0.00002 0.00004 0.00001 0.00003 0.00001 0.00001 0.00003 0.00001 0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00004 0.00000 0.00001 0.00002 0.00000 0.00002 0.00004 -0.00007 -0.00008 0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00004 -0.00003 -0.00001 0.00004 -0.00004 0.00000 0.00000 -0.00005 0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00004 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00005 -0.00003 -0.00002 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00004 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00007 -0.00004 0.00001 0.00002 -0.00004 0.00001 -0.00003 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="192">0.00008 0.00038 0.00017 0.00040 -0.00009 0.00030 -0.00003 -0.00022 0.00002 0.00022 0.00004 -0.00004 0.00001 0.00002 0.00005 0.00004 -0.00017 0.00003 -0.00003 0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00010 -0.00001 -0.00002 0.00005 -0.00002 -0.00002 0.00005 0.00005 -0.00003 0.00005 0.00003 -0.00005 0.00004 0.00004 -0.00023 -0.00028 -0.00003 0.00001 0.00009 0.00016 -0.00025 0.00006 0.00001 -0.00007 0.00002 -0.00002 0.00000 -0.00004 -0.00016 0.00020 0.00009 0.00008 -0.00018 0.00009 0.00000 -0.00009 -0.00007 0.00016 -0.00009 0.00006 -0.00011 -0.00013 0.00011 0.00011 -0.00005 0.00004 -0.00012 -0.00012 0.00011 0.00012 -0.00004 0.00020 -0.00023 0.00003 0.00000 0.00001 -0.00025 0.00015 0.00004 0.00004 0.00001 0.00002 -0.00026 0.00017 0.00003 0.00004 -0.00002 0.00007 -0.00005 -0.00007 0.00023 -0.00016 -0.00002 0.00046 -0.00043 0.00006 -0.00028 0.00022 -0.00009 -0.00006 0.00015 -0.00011 -0.00012 -0.00006 0.00004 -0.00016 0.00015 0.00015 -0.00017 -0.00007 -0.00027 -0.00004 -0.00005 0.00003 0.00003 0.00004 -0.00007 0.00009 0.00001 0.00046 -0.00059 0.00056 -0.00049 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00004 -0.00005 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00005 -0.00016 -0.00006 0.00008 -0.00012 -0.00003 -0.00001 -0.00022 -0.00012 0.00009 -0.00014 -0.00003 0.00015 -0.00008 0.00003 0.00004 -0.00019 -0.00008 -0.00055 0.00045 -0.00054 0.00047 0.00005 0.00002 0.00004 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="192">-0.00007 -0.00009 -0.00010 -0.00010 0.00009 -0.00009 -0.00002 0.00015 -0.00003 0.00005 -0.00003 0.00000 0.00000 -0.00001 -0.00004 0.00001 0.00000 0.00002 -0.00001 0.00004 0.00001 0.00006 0.00002 0.00002 0.00006 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00002 0.00002 0.00000 0.00008 0.00000 0.00000 0.00003 0.00002 0.00001 0.00005 -0.00005 -0.00007 0.00010 0.00000 -0.00001 0.00003 -0.00002 0.00006 -0.00007 0.00000 0.00007 -0.00007 -0.00001 0.00003 -0.00005 0.00001 -0.00001 -0.00004 0.00006 0.00001 -0.00002 0.00000 -0.00003 0.00007 -0.00004 0.00009 0.00005 -0.00003 -0.00001 0.00001 -0.00011 0.00009 0.00001 0.00000 0.00001 0.00001 -0.00012 0.00004 0.00006 -0.00010 -0.00001 -0.00001 -0.00003 -0.00002 0.00003 0.00003 0.00000 0.00000 -0.00005 -0.00002 0.00004 0.00003 0.00005 -0.00011 0.00006 -0.00006 0.00008 -0.00002 0.00005 -0.00013 0.00007 0.00001 0.00004 -0.00004 -0.00004 0.00017 -0.00012 -0.00016 -0.00017 -0.00042 -0.00035 -0.00047 -0.00010 -0.00018 0.00000 0.00008 -0.00006 0.00007 0.00011 -0.00013 -0.00006 -0.00004 -0.00004 0.00029 -0.00009 0.00003 -0.00006 0.00003 -0.00007 -0.00003 0.00004 -0.00002 0.00006 -0.00003 -0.00004 -0.00005 -0.00005 0.00004 0.00003 -0.00004 -0.00005 0.00002 0.00003 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00021 0.00015 -0.00021 0.00015 0.00002 0.00002 0.00002 0.00002 0.00007 0.00010 0.00008 -0.00004 -0.00001 -0.00003 0.00009 0.00013 0.00011 0.00001 0.00004 0.00003 -0.00007 -0.00004 -0.00005 0.00007 0.00010 0.00009 -0.00002 0.00007 -0.00007 0.00002 -0.00006 -0.00004 -0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00000 0.00009 0.00001 0.00005 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="192">0.00001 0.00029 0.00007 0.00030 0.00000 0.00021 -0.00005 -0.00007 -0.00001 0.00026 0.00001 -0.00004 0.00001 0.00002 0.00001 0.00005 -0.00017 0.00005 -0.00004 0.00010 0.00002 0.00006 0.00001 0.00001 0.00005 0.00002 0.00002 0.00012 0.00000 0.00001 0.00005 0.00000 0.00000 0.00005 0.00012 -0.00003 0.00005 0.00006 -0.00003 0.00006 0.00009 -0.00028 -0.00035 0.00007 0.00001 0.00008 0.00019 -0.00026 0.00012 -0.00005 -0.00007 0.00010 -0.00009 -0.00001 -0.00001 -0.00021 0.00021 0.00008 0.00004 -0.00012 0.00011 -0.00002 -0.00009 -0.00010 0.00023 -0.00013 0.00015 -0.00006 -0.00016 0.00011 0.00012 -0.00016 0.00013 -0.00011 -0.00011 0.00013 0.00013 -0.00017 0.00024 -0.00018 -0.00007 -0.00001 0.00000 -0.00028 0.00014 0.00008 0.00007 0.00001 0.00001 -0.00031 0.00015 0.00007 0.00007 0.00003 -0.00004 0.00001 -0.00013 0.00031 -0.00018 0.00003 0.00033 -0.00036 0.00007 -0.00024 0.00017 -0.00013 0.00011 0.00002 -0.00027 -0.00029 -0.00049 -0.00031 -0.00063 0.00005 -0.00003 -0.00016 0.00000 -0.00033 0.00004 0.00006 -0.00010 -0.00003 0.00000 -0.00011 0.00038 -0.00009 0.00049 -0.00066 0.00059 -0.00055 -0.00003 0.00004 -0.00001 0.00007 -0.00003 -0.00004 -0.00006 -0.00007 0.00003 0.00004 -0.00005 -0.00004 0.00003 0.00004 0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00025 0.00019 -0.00026 0.00018 0.00003 0.00003 0.00002 0.00002 0.00011 -0.00006 0.00003 0.00004 -0.00013 -0.00005 0.00008 -0.00009 -0.00001 0.00010 -0.00010 0.00000 0.00008 -0.00013 -0.00002 0.00011 -0.00009 0.00001 -0.00057 0.00053 -0.00061 0.00049 -0.00001 -0.00002 0.00003 0.00001 -0.00005 -0.00002 -0.00003 0.00000 0.00009 0.00001 0.00006 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="192">2.63767 2.79664 2.63493 2.79296 2.68888 2.65589 2.38606 2.61274 2.49432 2.65221 1.95121 2.72093 2.65305 2.67062 2.69613 2.67450 2.76385 2.06558 2.66815 2.06627 2.07205 2.88263 2.09582 2.09580 2.88354 2.09681 2.09685 2.09749 2.08492 2.08494 2.08852 2.08446 2.08447 2.08873 2.79786 2.62155 2.73006 2.05477 2.61906 2.05600 2.05325 2.04478 2.05390 1.85750 2.04164 2.10488 2.11770 2.06061 2.01655 2.17791 2.08873 2.01996 2.17934 2.08388 2.08132 2.11048 2.09139 2.10730 2.12507 2.05081 2.10244 2.09839 2.08236 2.10269 2.09351 2.08698 1.86155 1.90779 1.90767 1.94672 1.94679 1.89276 1.86009 1.90827 1.90855 1.94490 1.94469 1.89673 2.11271 2.13522 2.03525 1.93172 1.93167 1.91880 1.89016 1.89531 1.89526 1.93006 1.93015 1.92161 1.88950 1.89583 1.89579 2.07947 1.90632 2.29740 2.18605 2.12422 1.97291 1.87272 2.17828 2.23218 1.86957 2.21369 2.19993 1.91867 2.02073 2.34379 -3.14058 0.00065 3.13928 -1.03689 1.03224 3.13972 -0.00169 -3.13961 -1.03535 1.03941 -3.14128 0.00012 -0.00011 3.14157 -3.14105 -0.00024 3.14096 -0.00019 -0.00020 3.14123 -3.14103 0.00040 -0.00022 3.14121 -3.14146 -0.00004 -3.14136 0.00025 -0.00015 3.14146 3.14147 0.00007 0.00006 -3.14134 0.00032 -3.14130 -3.14078 0.00079 -0.00029 -3.14151 3.14081 -0.00041 0.00031 3.14149 -3.14078 0.00040 0.00010 3.14133 3.14151 -0.00046 1.04875 -1.04696 -3.14065 -1.03316 -3.12887 1.06062 3.13057 1.03485 -1.05884 1.04536 -1.04745 3.14055 -1.03521 -3.12802 1.05997 3.12616 1.03335 -1.06184 -3.14079 0.00096 0.00104 -3.14039 -0.00009 -3.14152 3.14129 -0.00015 0.00002 -3.14158 3.14145 -0.00015 0.00006 3.14154 -3.14153 -0.00005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000085 0.000021 0.003605 0.000810</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">-2.598278e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 2 3 3 4 5 5 6 6 7 7 8 9 9 9 10 11 11 12 13 13 13 14 14 14 15 16 16 16 17 17 17 18 18 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">7 13 8 14 18 22 19 6 15 19 37 8 10 11 10 12 15 23 12 24 25 16 26 27 17 28 29 30 31 32 33 34 35 36 19 20 21 38 22 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.3958 1.4798 1.3943 1.4778 1.4229 1.4053 1.2627 1.3826 1.3199 1.4033 1.0325 1.4399 1.4039 1.4132 1.4267 1.4153 1.4627 1.093 1.4119 1.0934 1.0965 1.5254 1.1091 1.109 1.5259 1.1096 1.1096 1.1099 1.1033 1.1033 1.1052 1.103 1.1031 1.1053 1.4805 1.3873 1.4447 1.0873 1.386 1.088 1.0865</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">7 8 18 6 5 5 19 1 1 8 2 2 7 10 10 12 7 7 9 8 8 12 9 9 11 1 1 1 16 16 26 2 2 2 17 17 28 5 5 9 13 13 13 31 31 32 14 14 14 34 34 35 3 3 19 4 4 6 18 18 21 20 20 22 3 3 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 2 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">13 14 22 15 19 37 37 8 10 10 7 11 11 12 15 15 9 23 23 12 24 24 11 25 25 16 26 27 26 27 27 17 28 29 28 29 29 9 30 30 31 32 33 32 33 33 34 35 36 35 36 36 19 20 20 6 18 18 21 38 38 22 39 39 21 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">117.1733 117.6998 106.4227 116.9765 120.5965 121.3244 118.0791 115.5325 124.7881 119.6794 115.7298 124.872 119.3982 119.2516 120.9331 119.8153 120.7351 121.7552 117.5097 120.4547 120.2298 119.3156 120.4811 119.9363 119.5826 106.6508 109.3116 109.3107 111.5327 111.5358 108.4563 106.5679 109.342 109.3587 111.4274 111.4152 108.6844 121.0355 122.3495 116.615 110.6794 110.6765 109.9552 108.2905 108.589 108.586 110.5838 110.5886 110.1175 108.2517 108.6193 108.6168 119.1428 109.2264 131.6308 125.2589 121.6913 113.0498 107.2975 124.7874 127.9152 107.1145 126.8489 126.0366 109.9389 115.7731 134.2879</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">13 13 7 7 7 14 14 8 8 8 22 22 18 18 15 15 6 6 5 5 37 37 1 1 10 10 1 1 8 8 2 2 7 7 12 12 15 15 10 10 15 15 10 10 12 12 8 8 24 24 1 1 1 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 3 3 20 20 3 3 19 19 18 18 38 38 20 20 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">7 7 13 13 13 8 8 14 14 14 18 18 22 22 6 6 15 15 19 19 19 19 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">8 10 16 26 27 7 11 17 28 29 19 20 21 40 19 37 9 30 4 18 4 18 2 11 2 11 9 23 9 23 12 24 12 24 7 23 7 23 11 25 11 25 5 30 5 30 9 25 9 25 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 4 6 4 6 21 38 21 38 22 39 22 39 3 40 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">-179.9267 0.0538 179.8954 -59.3915 59.1792 179.8899 -0.0953 -179.8772 -59.3215 59.5726 -179.9842 0.0035 -0.0008 180.0005 -179.9689 -0.0078 179.9422 -0.0057 -0.0392 180.0169 -180.0014 0.0546 -0.0107 179.9754 -179.9922 -0.0061 -179.9851 0.0167 -0.0055 179.9964 179.9914 0.0017 0.0067 -179.983 0.0164 -179.9854 -179.9544 0.0437 -0.0158 -179.9945 179.9554 -0.0233 0.0324 179.9832 -179.9383 0.0125 0.0043 179.9831 179.9942 -0.027 60.0826 -59.9832 -179.9475 -59.1977 -179.2636 60.7722 179.3636 59.2978 -60.6665 59.8891 -60.0085 179.9403 -59.3178 -179.2154 60.7334 179.1093 59.2117 -60.8395 -179.9212 0.025 0.0943 -179.9594 -0.0046 -179.9947 179.981 -0.009 0.0041 -179.9982 179.9937 -0.0086 -0.0019 179.9964 -179.9997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.537434"
                                 y3="1.579721"
                                 z3="0.244425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.042919"
                                 y3="-0.447851"
                                 z3="0.32511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.307916"
                                 y3="-0.9873"
                                 z3="0.022284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.124965"
                                 y3="1.86716"
                                 z3="0.036925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.327507"
                                 y3="-0.231426"
                                 z3="0.128895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.685484"
                                 y3="-0.423797"
                                 z3="0.091242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.852855"
                                 y3="0.392228"
                                 z3="0.244439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.709534"
                                 y3="-0.761686"
                                 z3="0.29044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.920558"
                                 y3="-1.068944"
                                 z3="0.211646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.476656"
                                 y3="0.23298"
                                 z3="0.205684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.153835"
                                 y3="-2.034853"
                                 z3="0.295944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.75526"
                                 y3="-2.185455"
                                 z3="0.256359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.742851"
                                 y3="2.812986"
                                 z3="0.198478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.997199"
                                 y3="-1.55912"
                                 z3="0.373805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.541137"
                                 y3="-1.273549"
                                 z3="0.171093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.804667"
                                 y3="3.894775"
                                 z3="0.21199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-7.336254"
                                 y3="-0.848502"
                                 z3="0.401273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.962613"
                                 y3="0.380377"
                                 z3="0.008346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.520495"
                                 y3="0.724891"
                                 z3="0.045536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.095632"
                                 y3="1.155322"
                                 z3="-0.039436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.216511"
                                 y3="0.250881"
                                 z3="-0.05701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.701398"
                                 y3="-1.019646"
                                 z3="-0.018972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.803839"
                                 y3="1.091758"
                                 z3="0.170368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.777854"
                                 y3="-2.922423"
                                 z3="0.330304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.34013"
                                 y3="-3.19097"
                                 z3="0.261388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.088097"
                                 y3="2.840953"
                                 z3="1.086283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.14364"
                                 y3="2.809071"
                                 z3="-0.728137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.85954"
                                 y3="-2.179424"
                                 z3="-0.527918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.8049"
                                 y3="-2.146693"
                                 z3="1.28738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.865811"
                                 y3="-2.325132"
                                 z3="0.179878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.43031"
                                 y3="3.825179"
                                 z3="1.113047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.483863"
                                 y3="3.794617"
                                 z3="-0.646401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.356546"
                                 y3="4.893817"
                                 z3="0.180996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.464872"
                                 y3="-0.211915"
                                 z3="-0.486093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.412541"
                                 y3="-0.181159"
                                 z3="1.271915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-8.168194"
                                 y3="-1.559264"
                                 z3="0.438465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.103862"
                                 y3="-1.364635"
                                 z3="0.095425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.149457"
                                 y3="2.231289"
                                 z3="-0.060179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="8.249148"
                                 y3="0.544931"
                                 z3="-0.093233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.096313"
                                 y3="-2.01269"
                                 z3="-0.013183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a37" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                        </bondArray>
                        <formula concise="C16H18N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.1821999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18N2O4/c1-3-20-13-8-7-12(10-15(13)21-4-2)11-17-18-16(19)14-6-5-9-22-14/h5-11,18H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,13,21,20,12,11,22,10,15,9,8,18,7,19,5,6,4,2,1,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:40OOOO1N2NC3C3C3C3C3C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s2s7;;s7s9;s8;s9s11;s1;s2;s5s9;s13;s14;s3;s4s6s18;s18;s20;s3s21;s10;s11;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s6;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6805153 0.0887421 0.0786622</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                  </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="256">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</array>
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.8108 -1.2358 -0.9177</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">25.7671 -3.6021 -22.1650 -1.8108 -1.2358 -0.9177</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">232.9476 -24.9778 -66.6731 -2.9276 -82.6484 -19.0405 8.5210 0.6532 -18.3068 2.4355</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11682.7113 -1976.4962 -198.4773 229.7484 151.7245 -166.5458 14.9538 237.4277 22.3111 -2499.1103 -2604.1192 -397.5272 -25.1753 64.5198 -43.8126</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.607622"
                                 y3="1.675765"
                                 z3="0.246493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.129279"
                                 y3="-0.488218"
                                 z3="0.33196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.298029"
                                 y3="-1.057421"
                                 z3="0.022024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.28023"
                                 y3="1.999525"
                                 z3="0.031837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="1.323243"
                                 y3="-0.05712"
                                 z3="0.124787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.685245"
                                 y3="-0.292282"
                                 z3="0.088227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.925281"
                                 y3="0.45813"
                                 z3="0.246585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-3.754593"
                                 y3="-0.718023"
                                 z3="0.292981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.920723"
                                 y3="-0.968131"
                                 z3="0.208517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.52852"
                                 y3="0.322649"
                                 z3="0.205109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.14838"
                                 y3="-1.99462"
                                 z3="0.295944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.742586"
                                 y3="-2.119398"
                                 z3="0.254011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.790351"
                                 y3="2.908403"
                                 z3="0.197797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.021518"
                                 y3="-1.665395"
                                 z3="0.377824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.534001"
                                 y3="-1.11429"
                                 z3="0.166406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.766443"
                                 y3="4.080585"
                                 z3="0.205327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-7.449313"
                                 y3="-1.128152"
                                 z3="0.410542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.006468"
                                 y3="0.335218"
                                 z3="0.008462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.593677"
                                 y3="0.776428"
                                 z3="0.043516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.19438"
                                 y3="1.050223"
                                 z3="-0.038081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.273442"
                                 y3="0.089809"
                                 z3="-0.054597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.698232"
                                 y3="-1.170609"
                                 z3="-0.017524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.867051"
                                 y3="1.192066"
                                 z3="0.169235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.765099"
                                 y3="-2.896792"
                                 z3="0.330641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.287357"
                                 y3="-3.116899"
                                 z3="0.257186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.114835"
                                 y3="2.935552"
                                 z3="1.076967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.170032"
                                 y3="2.901075"
                                 z3="-0.72151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.845739"
                                 y3="-2.294913"
                                 z3="-0.518815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.793342"
                                 y3="-2.264806"
                                 z3="1.283275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.929924"
                                 y3="-2.151129"
                                 z3="0.172266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.383601"
                                 y3="4.067811"
                                 z3="1.119769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.439653"
                                 y3="4.032552"
                                 z3="-0.667456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.210172"
                                 y3="5.034867"
                                 z3="0.169023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.656186"
                                 y3="-0.521815"
                                 z3="-0.487388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.604694"
                                 y3="-0.493524"
                                 z3="1.299264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-8.169899"
                                 y3="-1.965557"
                                 z3="0.444597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.064503"
                                 y3="-1.25262"
                                 z3="0.093487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.265117"
                                 y3="2.135055"
                                 z3="-0.057375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="8.339077"
                                 y3="0.306264"
                                 z3="-0.089522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.090603"
                                 y3="-2.183761"
                                 z3="-0.012989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a37" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                        </bondArray>
                        <formula concise="C16H18N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.1821999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18N2O4/c1-3-20-13-8-7-12(10-15(13)21-4-2)11-17-18-16(19)14-6-5-9-22-14/h5-11,18H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,13,21,20,12,11,22,10,15,9,8,18,7,19,5,6,4,2,1,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:40OOOO1N2NC3C3C3C3C3C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s2s7;;s7s9;s8;s9s11;s1;s2;s5s9;s13;s14;s3;s4s6s18;s18;s20;s3s21;s10;s11;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s6;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 2.646803 0.000000 9.318333 10.447431 0.000000 6.898798 8.774895 3.662858 0.000000 5.227919 6.470225 4.100011 2.840463 0.000000 6.595335 7.820779 2.723318 2.368452 1.382638 0.000000 1.395789 2.400098 8.364816 6.397686 4.281387 5.662702 0.000000 2.398746 1.394307 9.063034 7.545992 5.123427 6.457143 1.439877 0.000000 3.769755 4.237629 6.222189 5.146475 2.423290 3.670728 2.460471 2.846139 0.000000 2.480988 3.693110 6.967058 5.095686 2.878060 4.260003 1.403928 2.458886 1.426724 0.000000 3.699334 2.488876 8.502659 7.572977 4.876332 6.080484 2.463369 1.413224 2.454339 2.828769 0.000000 4.228674 3.759856 7.124035 6.499506 3.697161 4.792862 2.835925 2.452253 1.415255 2.451900 1.411944 0.000000 1.479764 4.126211 9.010025 6.140485 5.071619 6.343386 2.454471 3.753637 4.303852 2.877220 4.917058 5.136123 0.000000 4.124013 1.477816 11.341445 10.003692 7.523037 8.819128 3.756762 2.458385 5.151014 4.916215 2.893097 4.304730 5.602899 0.000000 4.994383 5.700185 4.766555 4.154002 1.319941 2.304271 3.800731 4.308722 1.462654 2.514018 3.788362 2.490133 5.218655 6.582039 0.000000 2.410410 4.769415 10.421006 7.349592 6.559878 7.794867 3.719064 4.799423 5.795486 4.373829 6.107235 6.522128 1.525392 6.175063 6.744038 0.000000 4.758933 2.407955 12.753458 11.182525 8.842313 10.174077 4.796878 3.719272 6.533675 6.099411 4.388841 5.794291 6.168060 1.525877 7.987058 6.382522 0.000000 8.721025 10.174284 1.422896 2.397991 3.705888 2.405866 7.936274 8.828729 6.072094 6.537958 8.486008 7.185761 8.212644 11.214069 4.704145 9.540990 12.547892 0.000000 7.260077 8.818871 2.503654 1.262676 2.419975 1.403349 6.529882 7.502845 4.842573 5.144797 7.293680 6.075016 6.732380 9.926038 3.598824 8.069386 11.212036 1.480498 0.000000 9.826065 11.433678 2.291118 3.065670 4.998071 3.759296 9.143294 10.110310 7.399950 7.760909 9.832081 8.551448 9.177901 12.521011 6.063566 10.414429 13.823782 1.387276 2.616349 0.000000 11.000157 12.422199 2.285664 4.427214 5.954715 4.606293 10.209814 11.063044 8.266365 8.808870 10.634006 9.287873 10.454095 13.417290 6.849727 11.741929 14.780368 2.281090 3.744561 1.444660 0.000000 10.694961 11.852334 1.405327 4.662073 5.490958 4.109344 9.763941 10.467225 7.624996 8.364140 9.886002 8.498314 10.330437 12.735507 6.167232 11.710428 14.154083 2.265007 3.665098 2.277364 1.385963 0.000000 2.784001 4.584366 6.564303 4.227388 2.521871 3.850800 2.186539 3.464339 2.161220 1.093029 3.921158 3.426301 2.577928 5.897212 2.698561 4.092837 6.983395 5.937867 4.481814 7.065898 8.217828 7.927839 0.000000 4.576041 2.768071 9.253044 8.584863 5.830724 6.960545 3.459459 2.179119 3.438768 3.922097 1.093371 2.168127 5.887960 2.570989 4.656882 6.978502 4.087530 9.353613 8.229616 10.719427 11.441922 10.610478 5.014328 0.000000 5.324788 4.655740 6.903917 6.862320 4.024302 4.877354 3.932395 3.441386 2.180366 3.448386 2.173573 1.096472 6.210216 4.953149 2.708510 7.612642 6.476753 7.182702 6.247251 8.569043 9.146992 8.223938 4.330308 2.488584 0.000000 2.122537 4.622132 8.485711 5.574511 4.656513 5.868329 2.735686 4.080692 4.173589 2.816232 5.097529 5.135012 1.109053 6.076157 4.924091 2.190585 6.739025 7.656134 6.190068 8.593070 9.875142 9.784100 2.328236 6.107094 6.163515 0.000000 2.122517 4.621065 8.484956 5.575454 4.655116 5.867446 2.734152 4.078957 4.170908 2.813972 5.095116 5.132202 1.109042 6.074135 4.921721 2.190616 6.736988 7.656281 6.190293 8.593959 9.875585 9.783676 2.326349 6.104631 6.160598 1.799654 0.000000 4.621812 2.121622 11.225305 10.100927 7.537655 8.783890 4.085849 2.741986 5.152198 5.100400 2.833682 4.178987 6.076465 1.109573 6.524146 6.744985 2.190088 11.178819 9.942431 12.505420 13.342237 12.604228 6.117170 2.326563 4.696454 6.619964 6.367904 0.000000 4.623893 2.121850 11.227959 10.103481 7.540674 8.786663 4.088384 2.744034 5.155472 5.103536 2.836133 4.182004 6.079335 1.109594 6.527354 6.747909 2.189951 11.181287 9.944961 12.507634 13.344473 12.606696 6.120408 2.328237 4.699236 6.373202 6.620715 1.803103 0.000000 5.936325 6.285277 4.505454 4.771959 2.131157 2.558033 4.655787 4.900312 2.196746 3.487780 4.083179 2.673948 6.280125 6.971422 1.109876 7.803282 8.444813 4.777758 3.960146 6.165015 6.731530 5.854129 3.795534 4.756505 2.419970 5.996946 5.994441 6.812332 6.815392 0.000000 2.662074 4.683384 11.009405 8.012222 7.111478 8.369174 3.989856 4.897289 6.179208 4.797325 6.241597 6.782777 2.175478 6.008570 7.207349 1.103291 6.074506 10.165660 8.696464 11.060747 12.372965 12.310219 4.641072 7.036402 7.870885 2.535969 3.106681 6.731053 6.489696 8.234472 0.000000 2.661207 4.681002 11.009344 8.013663 7.110840 8.368955 3.988144 4.894866 6.177138 4.795773 6.238776 6.780101 2.175447 6.005124 7.205730 1.103299 6.070667 10.166432 8.697253 11.062236 12.374062 12.310474 4.640248 7.033280 7.868073 3.106638 2.536600 6.483517 6.730123 8.232582 1.788451 0.000000 3.383421 5.849272 10.465518 7.166410 6.817781 7.946130 4.586252 5.779922 6.424883 5.003424 7.030904 7.303735 2.167700 7.269166 7.199373 1.105174 7.484080 9.467082 8.027603 10.215962 11.593522 11.692698 4.500815 7.952690 8.375934 2.535991 2.535351 7.819528 7.823014 8.293307 1.793335 1.793308 0.000000 4.664634 2.656637 12.975287 11.235299 9.012261 10.359982 4.886765 3.983704 6.786011 6.224224 4.806566 6.170301 5.992681 2.174513 8.237574 6.065644 1.103050 12.701306 11.336962 13.946733 14.948417 14.376753 7.032844 4.631441 6.917429 6.716187 6.470616 2.534282 3.105391 8.764194 5.861522 5.578600 7.146652 0.000000 4.668053 2.657703 12.978042 11.238471 9.015426 10.362912 4.889855 3.985760 6.788994 6.227616 4.808187 6.172546 5.997019 2.174576 8.240574 6.070530 1.103051 12.704109 11.339894 13.949412 14.950991 14.379362 7.036619 4.632106 6.919303 6.476614 6.718807 3.105533 2.533513 8.766839 5.586899 5.862665 7.152089 1.787618 0.000000 5.840619 3.382394 13.505124 12.124261 9.688351 10.989131 5.780959 4.590670 7.321280 7.028595 5.023802 6.431978 7.263328 2.170276 8.749852 7.483549 1.105283 13.382840 12.085573 14.685381 15.587511 14.896537 7.961029 4.503603 6.980694 7.815661 7.812958 2.537392 2.537903 9.105788 7.154959 7.150434 8.583750 1.793568 1.793542 0.000000 7.288079 8.232815 2.243179 3.259876 2.112388 1.032528 6.231180 6.842928 3.997022 4.856933 6.260309 4.887246 7.183614 9.099835 2.535329 8.667029 10.519331 2.509918 2.097513 3.887999 4.420318 3.636350 4.630264 7.028727 4.737195 6.733020 6.731846 8.991868 8.994528 2.317316 9.210564 9.210018 8.883115 10.761257 10.763915 11.262475 0.000000 9.888087 11.698949 3.336684 2.989294 5.409338 4.327660 9.347079 10.423886 7.831779 8.005904 10.285571 9.073072 9.092012 12.868341 6.591966 10.221854 14.105072 2.197259 2.998773 1.087306 2.280297 3.334155 7.197806 11.228325 9.204447 8.494182 8.495858 12.903890 12.905912 6.847510 10.886524 10.888746 9.911673 14.179089 14.181733 15.014549 4.662943 0.000000 12.029632 13.498350 3.334673 5.336084 7.028506 5.688204 11.270394 12.142995 9.351834 9.872008 11.721959 10.375055 11.433191 14.502845 7.937423 12.683692 15.861301 3.334175 4.770490 2.270648 1.087957 2.208779 9.252264 12.527856 10.222841 10.842422 10.843146 14.427731 14.429838 7.810433 13.322092 13.323481 12.482454 16.021624 16.024113 16.673114 5.503158 2.765288 0.000000 11.376084 12.341773 2.117354 5.658695 6.148498 4.795322 10.361703 10.948072 8.106057 8.978805 10.245389 8.837458 11.117906 13.128181 6.645674 12.536552 14.584336 3.269454 4.581965 3.355965 2.281289 1.086486 8.646021 10.884520 8.434095 10.589403 10.588528 12.946705 12.949244 6.163551 13.115740 13.115551 12.579653 14.847724 14.850275 15.268920 4.133745 4.397222 2.786533 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6412027 0.0870416 0.0767894</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= 237 237 238 239 239 MxSgAt= 40 MxSgA2= 40.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 14196 NPrTT= 72906 LenC2= 10808 LenP2D= 33418.</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="6">GSVD: received Info= 1 from GESDD.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 256 RedAO= T EigKep= 4.36D-04 NBF= 256</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256</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= 236 238 238 238 238 MxSgAt= 40 MxSgA2= 40.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.11394830889</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.22290117791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108952869021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.33740576439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114504586484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.71403552145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.623370242942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.47133467742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.757299155975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.51387204270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042537365277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.51701562000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003143577293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.51737400299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000358382998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.51739062890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016625910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.51740123700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010608100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.51735271191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000048525088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.51735544462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002732702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.51735348199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001962629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.51735579300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002311009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.51735586811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.51735586896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.51735586906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.51735586908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1029.51735587</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.025611016347e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.673285703134e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.983712154022e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      218310 IEndB=      218310 NGot=   402653184 MDV=   402517307</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402517307 LenY=   402451330</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.21640019e-01 -1.54104164e+00 1.50365684e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">8 8 8 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003443045 0.005694764 0.000000733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006565918 0.001104376 0.000175746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000827491 0.001729185 -0.000011175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024782879 0.070830997 -0.000518736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003387937 0.005418852 -0.000207328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005025820 0.005320033 -0.000244348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006284294 -0.012465886 0.000419208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007335982 0.013184803 -0.000459552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021104292 -0.001352151 -0.000617381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006496111 0.007569550 -0.000327410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002230913 -0.010407833 0.000125943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006056969 -0.008345785 0.000309857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009228744 -0.001711524 0.000303815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001437125 0.009708262 -0.000122126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019929294 0.001091072 0.000569486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001425817 0.007994705 -0.000090057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007978327 0.000154717 0.000242788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019309827 -0.000587856 0.000593900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023042219 -0.069970332 0.000564251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007454170 0.000579161 -0.000235650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001036184 0.006896690 -0.000083731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000356948 -0.009819987 0.000178353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002264747 -0.000607178 -0.000074609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004057606 -0.004048557 0.000188529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003802135 -0.004744887 -0.000024338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003813295 0.003040656 0.000595868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003766349 0.003008456 -0.000912695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001843262 -0.004778966 -0.001190721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001728585 -0.004733069 0.001460702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006142671 -0.003583060 -0.000116794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000573470 -0.001159288 0.003774102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000324028 -0.001276537 -0.003759894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003025501 0.005968356 -0.000195284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001290446 -0.000517270 -0.003583728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001506950 -0.000389624 0.003522770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005127358 -0.004872782 0.000236473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001845952 -0.000043633 -0.000045687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002822908 0.006790150 -0.000033104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009969658 -0.000116184 -0.000300062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009839935 -0.010552398 -0.000108112</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.070830997</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010982484</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">-1029.52959103918</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.52960516277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014123590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.52960511652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000046246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.52960522448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.52960524659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.52960525075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.52960525081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.52960525083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.52960525084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-1029.52960525</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">1.024721009345e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.634176846227e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.964611304019e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      218310 IEndB=      218310 NGot=   402653184 MDV=   402517307</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402517307 LenY=   402451330</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="256">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="256">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="256">-18.849074 -18.791267 -18.782713 -18.736403 -14.062220 -14.036951 -10.011856 -9.974320 -9.973446 -9.966146 -9.961861 -9.957637 -9.946902 -9.941596 -9.926873 -9.924983 -9.915426 -9.908092 -9.907488 -9.898646 -9.892826 -9.884940 -1.034540 -0.974416 -0.961310 -0.954994 -0.916661 -0.792667 -0.769101 -0.747546 -0.716179 -0.702330 -0.695734 -0.673322 -0.659422 -0.609403 -0.588482 -0.566611 -0.560003 -0.554248 -0.539451 -0.528677 -0.515465 -0.500948 -0.485549 -0.476226 -0.458336 -0.440845 -0.431407 -0.420731 -0.420498 -0.418655 -0.405707 -0.392399 -0.383684 -0.383370 -0.374942 -0.364786 -0.361077 -0.353841 -0.351301 -0.345168 -0.342848 -0.341433 -0.333796 -0.331060 -0.325961 -0.318449 -0.310545 -0.282621 -0.280965 -0.270268 -0.269732 -0.266267 -0.232749 -0.228056 -0.222685 -0.207805 -0.198996 -0.173108 -0.089537 -0.060433 -0.026746 -0.009781 0.013739 0.039892 0.047648 0.053503 0.070372 0.078121 0.086152 0.090872 0.095754 0.099443 0.105660 0.106317 0.108619 0.115455 0.123145 0.129359 0.137829 0.145836 0.147433 0.158254 0.162209 0.168679 0.171615 0.173033 0.178928 0.183492 0.187530 0.188111 0.193680 0.201298 0.210920 0.215709 0.230632 0.233366 0.246342 0.250107 0.253354 0.257827 0.261793 0.269743 0.273681 0.278299 0.280866 0.281877 0.284945 0.285743 0.292586 0.296806 0.305849 0.308264 0.311668 0.323617 0.326278 0.326527 0.335663 0.343294 0.348449 0.361292 0.361680 0.362832 0.365642 0.375738 0.385021 0.385660 0.394285 0.396953 0.397433 0.410121 0.414589 0.419360 0.422703 0.427312 0.431561 0.437774 0.442528 0.451979 0.465278 0.473596 0.477400 0.506626 0.529622 0.530290 0.551045 0.562179 0.573126 0.577010 0.596183 0.602955 0.609644 0.615539 0.617100 0.637052 0.648949 0.665514 0.703506 0.711614 0.722194 0.724437 0.759918 0.768908 0.769592 0.771745 0.793056 0.802861 0.826726 0.852875 0.860245 0.867461 0.882173 0.888553 0.902923 0.906351 0.928982 0.936984 0.943572 0.952311 0.960280 0.979953 1.015494 1.032152 1.041747 1.045142 1.069187 1.074106 1.078329 1.080877 1.083419 1.085346 1.088441 1.093779 1.110721 1.117839 1.143909 1.164533 1.181200 1.203732 1.258537 1.266170 1.279529 1.299040 1.341239 1.358780 1.386511 1.393263 1.487258 1.548122 1.655977 1.721699 1.788951 1.817342 22.278008 22.284314 22.416037 22.499071 22.510998 22.533223 22.535677 22.573284 22.608626 22.626833 22.634035 22.641212 22.682998 22.702149 22.731531 22.792558 31.434838 31.545638 41.478636 41.554879 41.562105 41.577548</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="256">29.116096 29.115817 29.115935 29.117626 22.044882 22.046634 15.957193 15.956835 15.954619 15.955788 15.955183 15.959470 15.959420 15.953478 15.955778 15.954929 15.954212 15.954475 15.954502 15.953009 15.956314 15.956320 2.484387 2.476941 2.262488 2.585670 2.402385 1.820858 1.748069 1.825543 1.638344 1.758661 1.563868 1.723294 1.678223 1.728235 1.540678 1.604213 1.705282 1.689285 1.511443 1.504368 1.694316 1.393473 1.461854 1.453476 1.634444 1.669186 1.047777 1.525589 1.040524 1.446653 1.375928 1.269486 1.477146 1.412129 1.432834 1.561542 1.145749 2.383137 1.414040 1.254387 2.161228 1.328298 1.356047 1.266690 1.336761 1.567309 1.195399 2.023335 1.484434 1.605411 2.266530 1.560098 1.878627 1.671553 1.472437 2.433110 1.690363 1.868452 1.846805 1.857062 1.575156 1.709876 1.751829 2.059636 2.032426 2.092900 1.642540 2.074439 1.319370 1.402446 1.248171 1.608709 1.167100 1.601153 1.284434 1.821866 1.493362 1.471415 1.650083 1.589560 1.592822 1.222677 1.221239 1.270259 1.183999 1.657497 1.307699 1.084770 1.578079 1.309710 1.125705 1.676591 1.426213 1.673536 1.871357 1.785723 1.831667 1.575421 1.199799 1.193510 1.573455 1.412621 1.353720 1.776682 1.411662 1.320878 1.276856 0.997060 1.343924 1.286069 1.680766 1.800815 1.738726 1.846705 1.376623 2.044413 1.361748 1.477056 2.003030 2.194055 1.427272 1.934520 1.704837 2.168494 1.484475 2.303080 2.148741 1.444319 2.035515 2.365989 1.456498 2.387805 1.529978 2.112462 2.524124 2.379958 2.322067 2.422162 2.011831 1.556031 2.448371 2.588554 1.450224 2.880151 1.996451 2.024514 2.292592 2.411764 2.377342 2.182307 3.009170 3.267680 1.994576 2.294717 2.081022 2.887185 2.074011 2.078323 2.486535 2.719165 2.499587 2.789069 2.722130 2.609383 2.563096 2.627768 2.596162 2.858763 2.821689 2.850066 2.910056 2.857990 2.754087 2.772831 2.900102 2.852506 3.038387 2.896976 2.927520 2.780248 2.783827 2.817496 2.754842 2.604057 2.449544 2.672849 2.611804 2.525925 2.763864 2.731881 2.605313 2.609386 2.762155 2.891116 2.803331 2.812968 2.808297 2.860057 2.746780 2.913280 2.659223 2.690017 3.258795 2.905926 3.256730 3.235946 3.199536 3.959784 5.187578 5.317140 5.358380 5.449042 57.409804 57.410943 57.402477 57.404153 57.403975 57.405175 57.411208 57.406754 57.388997 57.383690 57.390871 57.394658 57.391758 57.387189 57.399778 57.383142 80.093471 80.046341 105.844985 105.844966 105.842702 105.840846</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.024721009345D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2659.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Mar  2 13:45:28 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.230507 -0.216882 -0.255689 -0.179332 0.059135 -0.426927 0.216019 0.194574 0.505395 -0.517814 -0.350635 -0.446480 -0.245741 -0.248586 -0.413207 -0.696169 -0.693921 0.191203 0.177673 -0.344054 -0.260876 -0.159374 0.306416 0.250274 0.223841 0.217156 0.217185 0.210420 0.210451 0.216625 0.233328 0.233327 0.208357 0.236801 0.236785 0.205727 0.312134 0.287618 0.267064 0.268686</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-14.03695 -10.01186 -9.97432 -9.97345 -9.96615 -9.96186 -9.95764 -9.94690 -9.94160 -9.92687 -9.92498 -9.91543 -9.90809 -9.90749 -9.89865 -9.89283 -9.88494 -1.03454 -0.97442 -0.96131 -0.95499 -0.91666 -0.79267 -0.76910 -0.74755 -0.71618 -0.70233 -0.69573 -0.67332 -0.65942 -0.60940 -0.58848 -0.56661 -0.56000 -0.55425 -0.53945 -0.52868 -0.51546 -0.50095 -0.48555 -0.47623 -0.45834 -0.44084 -0.43141 -0.42073 -0.42050 -0.41865 -0.40571 -0.39240 -0.38368 -0.38337 -0.37494 -0.36479 -0.36108 -0.35384 -0.35130 -0.34517 -0.34285 -0.34143 -0.33380 -0.33106 -0.32596 -0.31845 -0.31055 -0.28262 -0.28096 -0.27027 -0.26973 -0.26627 -0.23275 -0.22806 -0.22269 -0.20781 -0.19900 -0.17311</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="256">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="256">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   N  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  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="256">1.13235 0.85931 0.94716 0.90969 1.16702 0.95505 1.30287 0.35652 0.14789 0.46618 1.13235 0.85931 0.94839 0.90666 0.98573 1.14151 1.29687 0.18570 0.31206 0.46151 1.13238 0.85930 0.95482 0.89406 1.08884 1.11041 1.22137 0.25682 0.28744 0.46106 1.13255 0.85915 0.97890 0.85239 1.30307 1.03870 1.02603 0.43383 0.22695 0.37347 1.15988 0.83012 0.89923 0.78045 0.83153 1.16219 0.87382 -0.04558 0.19177 0.26959 1.15920 0.83106 0.83362 0.73317 0.91153 0.99826 1.17818 0.10950 0.18405 0.47077 1.17439 0.81390 0.76896 0.31952 0.92598 0.79503 0.82927 0.00298 -0.06409 0.20965 1.17441 0.81394 0.77238 0.32483 0.76659 0.95068 0.82570 -0.02774 -0.00859 0.20365 1.17433 0.81395 0.75459 0.41893 0.89847 0.92039 0.79733 -0.13367 -0.35519 0.20921 1.17427 0.81399 0.74209 0.58783 0.91195 0.94088 0.79408 0.13091 0.15071 0.26595 1.17430 0.81412 0.74498 0.52620 0.92580 0.91223 0.80570 0.04501 0.10272 0.28934 1.17436 0.81402 0.74601 0.57956 0.91478 0.92868 0.77418 0.12666 0.11991 0.25931 1.17442 0.81420 0.74816 0.61180 0.87122 0.74179 0.96716 0.10539 0.02553 0.18213 1.17442 0.81420 0.74806 0.60973 0.82955 0.78695 0.96345 0.04799 0.09609 0.17509 1.17436 0.81404 0.76471 0.52692 0.92008 0.89580 0.78480 0.07392 0.20024 0.24498 1.17422 0.81433 0.72509 0.69092 0.89950 0.88370 0.93644 0.17223 0.15301 0.23655 1.17422 0.81433 0.72536 0.69110 0.86179 0.91903 0.93895 0.12586 0.19222 0.23980 1.17446 0.81393 0.77536 0.37547 0.94990 0.71037 0.87558 -0.05070 -0.05726 0.23929 1.17446 0.81415 0.78938 0.18722 0.88664 0.85684 0.77077 0.13033 0.04554 0.16142 1.17436 0.81420 0.75605 0.52759 0.88376 0.96315 0.77802 0.01778 0.18581 0.23129 1.17437 0.81426 0.75712 0.48087 0.94724 0.88226 0.79767 0.16387 -0.02833 0.26077 1.17449 0.81416 0.77657 0.45481 0.70490 0.98813 0.83945 0.03908 0.11797 0.23702 0.51021 0.18500 0.51663 0.23586 0.51549 0.26248 0.51420 0.27018 0.51421 0.27024 0.51448 0.27674 0.51447 0.27672 0.51369 0.27810 0.50856 0.26047 0.50855 0.26048 0.50753 0.28429 0.50816 0.25691 0.50817 0.25692 0.50769 0.28775 0.48802 0.19898 0.50685 0.20863 0.50935 0.23135 0.50948 0.22718</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.244042 -0.230101 -0.266510 -0.225045 0.047019 -0.409330 0.224414 0.204148 0.501657 -0.512676 -0.340400 -0.437464 -0.241797 -0.245515 -0.399840 -0.685983 -0.682656 0.193605 0.183250 -0.332016 -0.250110 -0.146584 0.304790 0.247512 0.222026 0.215618 0.215546 0.208778 0.208804 0.208212 0.230970 0.230976 0.208181 0.234933 0.234904 0.204567 0.313002 0.284515 0.259303 0.263339</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.62041973e-01 -1.83685910e+00 2.25328147e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6660 -4.6688 0.0573</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7164</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.4844 -114.6006 -133.4869</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.9584 -1.2273 -1.0154</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">25.0396 -3.0766 -21.9630 -2.9584 -1.2273 -1.0154</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">235.9950 -31.6097 -66.8376 -14.8926 -113.8685 -18.9402 7.6861 -1.7692 -18.0094 3.4223</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11839.9155 -2082.1161 -200.1573 226.4842 153.2553 -191.8420 15.4378 242.1839 21.9739 -2555.6211 -2659.7482 -417.5461 -29.7826 64.2322 -41.3396</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">-1029.5296053</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.541E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.248E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">18.6163165,-2.2873911,-16.3289254,-2.1994904,-0.9125039,-0.7549328</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H18N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.262042 -1.8368591 0.0225328</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="-3.6076224"
                        y3="1.67576494"
                        z3="0.24649276">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000028152 -0.000057571 -0.000002036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000027326 0.000059280 0.000001233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000024153 0.000012570 0.000004379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000031461 -0.000026103 0.000055276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000629 -0.000016165 0.000008840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000078839 -0.000074527 0.000026077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000023118 0.000002176 0.000001613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000010741 0.000011289 -0.000007287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000045615 -0.000036110 -0.000008025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001046 -0.000011936 -0.000002107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000041051 0.000034872 0.000001710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000012901 -0.000020719 -0.000001305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000010638 0.000045599 0.000009066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000041445 -0.000029742 0.000000078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000073296 0.000122051 0.000017401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000051141 0.000031042 0.000001697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000043756 0.000047556 0.000000182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005546 -0.000023273 0.000037535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000069707 0.000125753 -0.000140278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000038248 -0.000026456 0.000008072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000011698 -0.000019862 -0.000004031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000015522 -0.000010258 0.000002661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000016621 0.000012038 -0.000003275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000019965 -0.000030910 0.000001160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000019379 -0.000017231 -0.000000837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000019627 -0.000003487 -0.000004996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000021360 -0.000014014 0.000004852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000016554 -0.000018906 0.000001776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000017982 -0.000018947 -0.000004147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000016329 -0.000034416 -0.000004418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000003756 -0.000005463 0.000008290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002609 -0.000004972 -0.000006854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000028779 -0.000000015 -0.000000321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000005242 -0.000002211 -0.000007258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000005409 -0.000002169 0.000006742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000011210 -0.000027887 -0.000000220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000028143 0.000011642 0.000003565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000030683 0.000022404 -0.000000784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000016718 0.000022050 -0.000001893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000032060 -0.000026970 -0.000002132</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.12927901"
                        y3="-0.48821788"
                        z3="0.33195963"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.29802928"
                        y3="-1.05742098"
                        z3="0.02202375"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.28023013"
                        y3="1.99952504"
                        z3="0.0318368"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.32324312"
                        y3="-0.05712044"
                        z3="0.12478713"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.68524527"
                        y3="-0.29228164"
                        z3="0.0882266"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.92528057"
                        y3="0.45812954"
                        z3="0.24658525"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.7545931"
                        y3="-0.71802287"
                        z3="0.29298059"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.92072281"
                        y3="-0.96813075"
                        z3="0.20851719"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.52852036"
                        y3="0.32264934"
                        z3="0.20510862"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.14838031"
                        y3="-1.99461979"
                        z3="0.29594416"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.74258605"
                        y3="-2.11939832"
                        z3="0.25401082"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.79035109"
                        y3="2.90840349"
                        z3="0.19779672"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.02151759"
                        y3="-1.66539479"
                        z3="0.37782365"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.53400055"
                        y3="-1.11429014"
                        z3="0.16640556"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.76644284"
                        y3="4.08058482"
                        z3="0.20532735"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-7.44931295"
                        y3="-1.12815176"
                        z3="0.41054173"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.00646784"
                        y3="0.33521769"
                        z3="0.00846245"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.59367695"
                        y3="0.77642825"
                        z3="0.04351563"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.19438044"
                        y3="1.05022337"
                        z3="-0.03808057"/>
                  <atom elementType="C"
                        id="a21"
                        x3="7.27344158"
                        y3="0.08980891"
                        z3="-0.05459657"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.6982323"
                        y3="-1.17060898"
                        z3="-0.01752408"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.86705139"
                        y3="1.1920655"
                        z3="0.16923509"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.76509948"
                        y3="-2.89679154"
                        z3="0.33064117"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.28735749"
                        y3="-3.11689884"
                        z3="0.2571862"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.11483502"
                        y3="2.93555169"
                        z3="1.07696686"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.17003217"
                        y3="2.90107477"
                        z3="-0.72150958"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.84573904"
                        y3="-2.29491308"
                        z3="-0.51881479"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.7933425"
                        y3="-2.26480598"
                        z3="1.28327498"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.92992353"
                        y3="-2.15112943"
                        z3="0.17226575"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.38360053"
                        y3="4.0678113"
                        z3="1.1197692"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.4396526"
                        y3="4.03255241"
                        z3="-0.66745592"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.21017153"
                        y3="5.03486695"
                        z3="0.16902262"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.65618608"
                        y3="-0.52181478"
                        z3="-0.48738818"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.60469364"
                        y3="-0.49352423"
                        z3="1.29926387"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-8.16989893"
                        y3="-1.96555662"
                        z3="0.44459697"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.06450257"
                        y3="-1.25262031"
                        z3="0.09348744"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.26511727"
                        y3="2.13505451"
                        z3="-0.05737496"/>
                  <atom elementType="H"
                        id="a39"
                        x3="8.33907663"
                        y3="0.30626352"
                        z3="-0.08952155"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.09060303"
                        y3="-2.18376088"
                        z3="-0.01298936"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a37" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.1821999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H18N2O4/c1-3-20-13-8-7-12(10-15(13)21-4-2)11-17-18-16(19)14-6-5-9-22-14/h5-11,18H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,13,21,20,12,11,22,10,15,9,8,18,7,19,5,6,4,2,1,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:40OOOO1N2NC3C3C3C3C3C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s2s7;;s7s9;s8;s9s11;s1;s2;s5s9;s13;s14;s3;s4s6s18;s18;s20;s3s21;s10;s11;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s6;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000267485</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H18N2O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.60762"
                        y3="1.67577"
                        z3="0.24649"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.12928"
                        y3="-0.48822"
                        z3="0.33196"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.29803"
                        y3="-1.05742"
                        z3="0.02202"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.28023"
                        y3="1.99953"
                        z3="0.03184"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.32324"
                        y3="-0.05712"
                        z3="0.12479"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.68525"
                        y3="-0.29228"
                        z3="0.08823"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.92528"
                        y3="0.45813"
                        z3="0.24659"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.75459"
                        y3="-0.71802"
                        z3="0.29298"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.92072"
                        y3="-0.96813"
                        z3="0.20852"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.52852"
                        y3="0.32265"
                        z3="0.20511"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.14838"
                        y3="-1.99462"
                        z3="0.29594"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.74259"
                        y3="-2.1194"
                        z3="0.25401"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.79035"
                        y3="2.9084"
                        z3="0.1978"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.02152"
                        y3="-1.6654"
                        z3="0.37782"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.5340"
                        y3="-1.11429"
                        z3="0.16641"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.76644"
                        y3="4.08059"
                        z3="0.20533"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-7.44931"
                        y3="-1.12815"
                        z3="0.41054"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.00647"
                        y3="0.33522"
                        z3="0.00846"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.59368"
                        y3="0.77643"
                        z3="0.04352"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.19438"
                        y3="1.05022"
                        z3="-0.03808"/>
                  <atom elementType="C"
                        id="a21"
                        x3="7.27344"
                        y3="0.08981"
                        z3="-0.0546"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.69823"
                        y3="-1.17061"
                        z3="-0.01752"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.86705"
                        y3="1.19207"
                        z3="0.16924"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.7651"
                        y3="-2.89679"
                        z3="0.33064"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.28736"
                        y3="-3.1169"
                        z3="0.25719"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.11484"
                        y3="2.93555"
                        z3="1.07697"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.17003"
                        y3="2.90108"
                        z3="-0.72151"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.84574"
                        y3="-2.29491"
                        z3="-0.51882"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.79334"
                        y3="-2.26481"
                        z3="1.28328"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.92992"
                        y3="-2.15113"
                        z3="0.17227"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.3836"
                        y3="4.06781"
                        z3="1.11977"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.43965"
                        y3="4.03255"
                        z3="-0.66746"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.21017"
                        y3="5.03487"
                        z3="0.16902"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.65619"
                        y3="-0.52182"
                        z3="-0.48739"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.60469"
                        y3="-0.49352"
                        z3="1.29926"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-8.1699"
                        y3="-1.96556"
                        z3="0.4446"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.0645"
                        y3="-1.25262"
                        z3="0.09349"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.26512"
                        y3="2.13505"
                        z3="-0.05738"/>
                  <atom elementType="H"
                        id="a39"
                        x3="8.33908"
                        y3="0.30626"
                        z3="-0.08952"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.0906"
                        y3="-2.18376"
                        z3="-0.01299"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a37" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
               </bondArray>
               <formula concise="C16H18N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.1821999999998</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/C16H18N2O4/c1-3-20-13-8-7-12(10-15(13)21-4-2)11-17-18-16(19)14-6-5-9-22-14/h5-11,18H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,13,21,20,12,11,22,10,15,9,8,18,7,19,5,6,4,2,1,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:40OOOO1N2NC3C3C3C3C3C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s2s7;;s7s9;s8;s9s11;s1;s2;s5s9;s13;s14;s3;s4s6s18;s18;s20;s3s21;s10;s11;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s6;s20;s21;s22;/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-30454.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=000267485-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000267485</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000139 0.000034 0.008334 0.003064</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">-5.335550e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1615.3149144000</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">256</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">600</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">256</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">80</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.607622"
                                 y3="1.675765"
                                 z3="0.246493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.129279"
                                 y3="-0.488218"
                                 z3="0.33196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.298029"
                                 y3="-1.057421"
                                 z3="0.022024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.28023"
                                 y3="1.999525"
                                 z3="0.031837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.323243"
                                 y3="-0.05712"
                                 z3="0.124787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.685245"
                                 y3="-0.292282"
                                 z3="0.088227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.925281"
                                 y3="0.45813"
                                 z3="0.246585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.754593"
                                 y3="-0.718023"
                                 z3="0.292981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.920723"
                                 y3="-0.968131"
                                 z3="0.208517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.52852"
                                 y3="0.322649"
                                 z3="0.205109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.14838"
                                 y3="-1.99462"
                                 z3="0.295944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.742586"
                                 y3="-2.119398"
                                 z3="0.254011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.790351"
                                 y3="2.908403"
                                 z3="0.197797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.021518"
                                 y3="-1.665395"
                                 z3="0.377824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.534001"
                                 y3="-1.11429"
                                 z3="0.166406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.766443"
                                 y3="4.080585"
                                 z3="0.205327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-7.449313"
                                 y3="-1.128152"
                                 z3="0.410542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.006468"
                                 y3="0.335218"
                                 z3="0.008462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.593677"
                                 y3="0.776428"
                                 z3="0.043516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.19438"
                                 y3="1.050223"
                                 z3="-0.038081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.273442"
                                 y3="0.089809"
                                 z3="-0.054597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.698232"
                                 y3="-1.170609"
                                 z3="-0.017524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.867051"
                                 y3="1.192066"
                                 z3="0.169235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.765099"
                                 y3="-2.896792"
                                 z3="0.330641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.287357"
                                 y3="-3.116899"
                                 z3="0.257186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.114835"
                                 y3="2.935552"
                                 z3="1.076967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.170032"
                                 y3="2.901075"
                                 z3="-0.72151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.845739"
                                 y3="-2.294913"
                                 z3="-0.518815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.793342"
                                 y3="-2.264806"
                                 z3="1.283275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.929924"
                                 y3="-2.151129"
                                 z3="0.172266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.383601"
                                 y3="4.067811"
                                 z3="1.119769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.439653"
                                 y3="4.032552"
                                 z3="-0.667456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.210172"
                                 y3="5.034867"
                                 z3="0.169023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.656186"
                                 y3="-0.521815"
                                 z3="-0.487388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.604694"
                                 y3="-0.493524"
                                 z3="1.299264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-8.169899"
                                 y3="-1.965557"
                                 z3="0.444597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.064503"
                                 y3="-1.25262"
                                 z3="0.093487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.265117"
                                 y3="2.135055"
                                 z3="-0.057375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="8.339077"
                                 y3="0.306264"
                                 z3="-0.089522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.090603"
                                 y3="-2.183761"
                                 z3="-0.012989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a37" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                        </bondArray>
                        <formula concise="C16H18N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.1821999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18N2O4/c1-3-20-13-8-7-12(10-15(13)21-4-2)11-17-18-16(19)14-6-5-9-22-14/h5-11,18H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,13,21,20,12,11,22,10,15,9,8,18,7,19,5,6,4,2,1,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:40OOOO1N2NC3C3C3C3C3C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s2s7;;s7s9;s8;s9s11;s1;s2;s5s9;s13;s14;s3;s4s6s18;s18;s20;s3s21;s10;s11;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s6;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 2.646803 0.000000 9.318332 10.447431 0.000000 6.898797 8.774895 3.662858 0.000000 5.227919 6.470225 4.100010 2.840462 0.000000 6.595334 7.820779 2.723318 2.368452 1.382638 0.000000 1.395788 2.400098 8.364816 6.397686 4.281387 5.662702 0.000000 2.398746 1.394307 9.063033 7.545992 5.123427 6.457143 1.439877 0.000000 3.769755 4.237629 6.222188 5.146475 2.423290 3.670728 2.460472 2.846139 0.000000 2.480988 3.693110 6.967057 5.095686 2.878060 4.260002 1.403929 2.458886 1.426724 0.000000 3.699334 2.488876 8.502658 7.572977 4.876332 6.080484 2.463370 1.413224 2.454339 2.828769 0.000000 4.228673 3.759856 7.124035 6.499505 3.697161 4.792862 2.835925 2.452253 1.415254 2.451899 1.411944 0.000000 1.479763 4.126211 9.010025 6.140485 5.071618 6.343386 2.454470 3.753637 4.303852 2.877220 4.917057 5.136123 0.000000 4.124014 1.477816 11.341445 10.003692 7.523037 8.819129 3.756763 2.458386 5.151015 4.916216 2.893098 4.304731 5.602899 0.000000 4.994383 5.700185 4.766555 4.154001 1.319941 2.304270 3.800732 4.308722 1.462654 2.514018 3.788363 2.490134 5.218655 6.582039 0.000000 2.410410 4.769415 10.421006 7.349592 6.559878 7.794867 3.719064 4.799423 5.795487 4.373829 6.107236 6.522128 1.525393 6.175063 6.744039 0.000000 4.758934 2.407955 12.753457 11.182525 8.842313 10.174076 4.796878 3.719272 6.533675 6.099411 4.388841 5.794291 6.168060 1.525876 7.987058 6.382522 0.000000 8.721025 10.174284 1.422897 2.397991 3.705888 2.405867 7.936274 8.828729 6.072095 6.537958 8.486008 7.185761 8.212644 11.214070 4.704145 9.540990 12.547892 0.000000 7.260077 8.818871 2.503653 1.262676 2.419975 1.403349 6.529882 7.502845 4.842574 5.144796 7.293679 6.075016 6.732379 9.926038 3.598824 8.069387 11.212036 1.480498 0.000000 9.826064 11.433678 2.291118 3.065670 4.998071 3.759295 9.143294 10.110310 7.399950 7.760908 9.832080 8.551447 9.177901 12.521011 6.063565 10.414429 13.823782 1.387276 2.616348 0.000000 11.000158 12.422199 2.285665 4.427214 5.954715 4.606294 10.209815 11.063045 8.266366 8.808870 10.634007 9.287874 10.454095 13.417291 6.849727 11.741930 14.780369 2.281090 3.744562 1.444660 0.000000 10.694960 11.852334 1.405327 4.662073 5.490958 4.109344 9.763941 10.467225 7.624996 8.364140 9.886001 8.498314 10.330436 12.735508 6.167232 11.710428 14.154083 2.265007 3.665098 2.277363 1.385963 0.000000 2.784001 4.584367 6.564303 4.227388 2.521870 3.850800 2.186540 3.464340 2.161221 1.093030 3.921159 3.426302 2.577928 5.897213 2.698561 4.092837 6.983396 5.937867 4.481814 7.065897 8.217828 7.927838 0.000000 4.576042 2.768071 9.253044 8.584863 5.830724 6.960544 3.459460 2.179120 3.438768 3.922097 1.093371 2.168126 5.887960 2.570990 4.656882 6.978502 4.087530 9.353613 8.229615 10.719427 11.441922 10.610477 5.014329 0.000000 5.324788 4.655741 6.903916 6.862319 4.024302 4.877353 3.932396 3.441386 2.180365 3.448385 2.173573 1.096472 6.210216 4.953150 2.708510 7.612643 6.476753 7.182702 6.247251 8.569042 9.146992 8.223937 4.330309 2.488584 0.000000 2.122537 4.622133 8.485711 5.574511 4.656513 5.868329 2.735686 4.080692 4.173590 2.816232 5.097530 5.135012 1.109053 6.076157 4.924091 2.190586 6.739026 7.656135 6.190068 8.593070 9.875142 9.784100 2.328237 6.107095 6.163516 0.000000 2.122517 4.621066 8.484955 5.575453 4.655116 5.867446 2.734152 4.078958 4.170909 2.813972 5.095116 5.132202 1.109042 6.074136 4.921722 2.190616 6.736989 7.656281 6.190293 8.593958 9.875586 9.783676 2.326349 6.104631 6.160598 1.799654 0.000000 4.621812 2.121622 11.225304 10.100927 7.537655 8.783890 4.085848 2.741986 5.152198 5.100400 2.833682 4.178987 6.076465 1.109573 6.524146 6.744985 2.190088 11.178820 9.942431 12.505419 13.342238 12.604228 6.117170 2.326563 4.696455 6.619964 6.367904 0.000000 4.623893 2.121849 11.227958 10.103481 7.540673 8.786662 4.088384 2.744033 5.155472 5.103535 2.836132 4.182003 6.079335 1.109594 6.527354 6.747909 2.189951 11.181287 9.944960 12.507633 13.344473 12.606695 6.120408 2.328237 4.699236 6.373202 6.620715 1.803103 0.000000 5.936325 6.285278 4.505453 4.771958 2.131156 2.558032 4.655788 4.900313 2.196746 3.487779 4.083180 2.673948 6.280124 6.971423 1.109876 7.803282 8.444813 4.777757 3.960145 6.165014 6.731530 5.854128 3.795534 4.756505 2.419971 5.996946 5.994441 6.812333 6.815392 0.000000 2.662074 4.683383 11.009405 8.012222 7.111478 8.369174 3.989855 4.897289 6.179208 4.797325 6.241597 6.782776 2.175478 6.008569 7.207349 1.103291 6.074506 10.165660 8.696464 11.060748 12.372966 12.310219 4.641072 7.036403 7.870885 2.535970 3.106681 6.731052 6.489695 8.234472 0.000000 2.661207 4.681002 11.009344 8.013664 7.110839 8.368956 3.988143 4.894866 6.177137 4.795774 6.238776 6.780100 2.175447 6.005123 7.205730 1.103299 6.070667 10.166432 8.697253 11.062236 12.374062 12.310474 4.640248 7.033280 7.868074 3.106638 2.536600 6.483516 6.730122 8.232582 1.788451 0.000000 3.383421 5.849272 10.465518 7.166410 6.817781 7.946130 4.586251 5.779922 6.424883 5.003424 7.030904 7.303735 2.167701 7.269166 7.199373 1.105174 7.484080 9.467083 8.027603 10.215962 11.593523 11.692699 4.500815 7.952690 8.375935 2.535991 2.535352 7.819527 7.823014 8.293307 1.793335 1.793309 0.000000 4.664634 2.656637 12.975287 11.235299 9.012261 10.359981 4.886765 3.983704 6.786011 6.224224 4.806566 6.170301 5.992681 2.174513 8.237575 6.065644 1.103050 12.701306 11.336962 13.946733 14.948417 14.376753 7.032844 4.631441 6.917430 6.716187 6.470616 2.534281 3.105391 8.764194 5.861521 5.578599 7.146652 0.000000 4.668054 2.657703 12.978042 11.238471 9.015426 10.362912 4.889855 3.985760 6.788995 6.227616 4.808188 6.172547 5.997019 2.174576 8.240575 6.070531 1.103052 12.704109 11.339894 13.949412 14.950992 14.379363 7.036619 4.632107 6.919304 6.476614 6.718808 3.105533 2.533514 8.766840 5.586899 5.862665 7.152089 1.787618 0.000000 5.840620 3.382394 13.505124 12.124261 9.688352 10.989131 5.780959 4.590670 7.321280 7.028596 5.023803 6.431978 7.263328 2.170276 8.749853 7.483549 1.105283 13.382841 12.085573 14.685381 15.587511 14.896537 7.961030 4.503604 6.980694 7.815661 7.812958 2.537392 2.537903 9.105788 7.154959 7.150434 8.583750 1.793569 1.793542 0.000000 7.288079 8.232815 2.243178 3.259875 2.112389 1.032528 6.231181 6.842928 3.997023 4.856932 6.260309 4.887246 7.183614 9.099836 2.535329 8.667030 10.519332 2.509918 2.097512 3.887998 4.420318 3.636349 4.630264 7.028727 4.737195 6.733020 6.731847 8.991869 8.994528 2.317316 9.210564 9.210018 8.883116 10.761258 10.763916 11.262475 0.000000 9.888087 11.698949 3.336685 2.989294 5.409338 4.327661 9.347079 10.423886 7.831779 8.005904 10.285571 9.073072 9.092012 12.868342 6.591966 10.221854 14.105072 2.197259 2.998773 1.087307 2.280298 3.334155 7.197805 11.228325 9.204446 8.494182 8.495858 12.903890 12.905912 6.847510 10.886524 10.888746 9.911673 14.179088 14.181733 15.014549 4.662942 0.000000 12.029632 13.498350 3.334674 5.336084 7.028506 5.688204 11.270395 12.142995 9.351834 9.872008 11.721959 10.375056 11.433191 14.502846 7.937423 12.683692 15.861301 3.334175 4.770490 2.270649 1.087957 2.208780 9.252264 12.527856 10.222841 10.842423 10.843146 14.427731 14.429839 7.810433 13.322093 13.323482 12.482455 16.021624 16.024114 16.673114 5.503158 2.765288 0.000000 11.376084 12.341773 2.117354 5.658695 6.148498 4.795322 10.361703 10.948072 8.106057 8.978805 10.245389 8.837458 11.117905 13.128182 6.645674 12.536552 14.584336 3.269455 4.581965 3.355965 2.281290 1.086486 8.646021 10.884519 8.434095 10.589403 10.588528 12.946705 12.949244 6.163550 13.115741 13.115551 12.579654 14.847724 14.850275 15.268920 4.133744 4.397223 2.786534 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H18N2O4</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="3.38223"
                                 y3="1.632973"
                                 z3="-0.001481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.929733"
                                 y3="-0.514304"
                                 z3="-0.002877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.495209"
                                 y3="-1.199409"
                                 z3="0.00152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.512136"
                                 y3="1.880193"
                                 z3="-0.000945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.530496"
                                 y3="-0.154832"
                                 z3="0.001461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.890283"
                                 y3="-0.405165"
                                 z3="0.000938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.713779"
                                 y3="0.407657"
                                 z3="-0.000826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.557136"
                                 y3="-0.759388"
                                 z3="-0.00146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.724962"
                                 y3="-1.040971"
                                 z3="0.001642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.317994"
                                 y3="0.256663"
                                 z3="0.000763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.965516"
                                 y3="-2.042816"
                                 z3="-0.000337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.56057"
                                 y3="-2.183207"
                                 z3="0.001247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.55021"
                                 y3="2.856671"
                                 z3="0.000824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.835979"
                                 y3="-1.681632"
                                 z3="-0.001058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.728656"
                                 y3="-1.203304"
                                 z3="0.0023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.512995"
                                 y3="4.03983"
                                 z3="0.002234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="7.258051"
                                 y3="-1.128451"
                                 z3="-0.000011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.219687"
                                 y3="0.196556"
                                 z3="-0.000563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.811473"
                                 y3="0.653511"
                                 z3="-0.000618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.416337"
                                 y3="0.898383"
                                 z3="-0.00253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.484664"
                                 y3="-0.074099"
                                 z3="-0.001792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.894623"
                                 y3="-1.328188"
                                 z3="0.000687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.646121"
                                 y3="1.118812"
                                 z3="0.001343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.592991"
                                 y3="-2.938213"
                                 z3="-0.00052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.11676"
                                 y3="-3.185845"
                                 z3="0.001823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.901509"
                                 y3="2.860817"
                                 z3="-0.898714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.902315"
                                 y3="2.857951"
                                 z3="0.900938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.639993"
                                 y3="-2.297625"
                                 z3="0.900771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.642145"
                                 y3="-2.299157"
                                 z3="-0.90233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.112672"
                                 y3="-2.244628"
                                 z3="0.002677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.157806"
                                 y3="4.0185"
                                 z3="-0.89276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.159817"
                                 y3="4.014668"
                                 z3="0.895686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.945308"
                                 y3="4.988057"
                                 z3="0.004936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.430746"
                                 y3="-0.504379"
                                 z3="0.892979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.433352"
                                 y3="-0.507451"
                                 z3="-0.894634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.9886"
                                 y3="-1.957875"
                                 z3="0.002452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.258512"
                                 y3="-1.369801"
                                 z3="0.001075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.499677"
                                 y3="1.982489"
                                 z3="-0.004436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-8.553207"
                                 y3="0.130508"
                                 z3="-0.002916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.275393"
                                 y3="-2.345766"
                                 z3="0.002079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a37" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                        </bondArray>
                        <formula concise="C16H18N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.1821999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18N2O4/c1-3-20-13-8-7-12(10-15(13)21-4-2)11-17-18-16(19)14-6-5-9-22-14/h5-11,18H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,13,21,20,12,11,22,10,15,9,8,18,7,19,5,6,4,2,1,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:40OOOO1N2NC3C3C3C3C3C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s2s7;;s7s9;s8;s9s11;s1;s2;s5s9;s13;s14;s3;s4s6s18;s18;s20;s3s21;s10;s11;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s6;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6412027 0.0870416 0.0767894</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= 14196 NPrTT= 72906 LenC2= 10808 LenP2D= 33418.</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="6">GSVD: received Info= 1 from GESDD.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 256 RedAO= T EigKep= 4.36D-04 NBF= 256</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256</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= 236 236 237 238 238 MxSgAt= 40 MxSgA2= 40.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.13346458018</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.21914619587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085681615690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.31838711534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099240919475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.66600652722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.652380588123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.49029906892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.824292541705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.52143928594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031140217020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.52859149555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007152209610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.52954908658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000957591031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.52959795943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048872851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.52961478441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016824978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.52960185599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012928421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.52960386695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002010959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.52960164255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002224404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.52960473389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003091347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.52960482253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.52960482462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.52960482480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.52960482487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.52960482487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-1029.52960482</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">1.024720990133e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.634176761013e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.964611251655e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      218734 IEndB=      218734 NGot=   402653184 MDV=   402516883</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402516883 LenY=   402450906</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652524 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 630000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 1.49D+03 3.02D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 5.25D+02 7.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 1.53D+00 1.33D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 9.07D-04 2.83D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 2.33D-07 5.24D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 1.22D-11 2.54D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 1.90D-15 3.53D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 589 with 123 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 262.05 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">463.746 -20.878 224.103 -0.006 -0.063 98.303</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">779.249 -68.097 476.326 -0.091 -0.233 151.937</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">PT3500.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Mar  2 14:00:20 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.244033 -0.230120 -0.266507 -0.225051 0.047026 -0.409331 0.224404 0.204195 0.501637 -0.512648 -0.340435 -0.437466 -0.241825 -0.245491 -0.399854 -0.685978 -0.682663 0.193601 0.183255 -0.332015 -0.250109 -0.146586 0.304788 0.247516 0.222028 0.215626 0.215554 0.208770 0.208800 0.208216 0.230970 0.230973 0.208180 0.234935 0.234905 0.204569 0.313004 0.284515 0.259305 0.263341</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O O N N 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="22">-0.244033 -0.230120 -0.266507 -0.225051 0.047026 -0.096327 0.224404 0.204195 0.501637 -0.207860 -0.092919 -0.215439 0.189355 0.172078 -0.191638 -0.015854 -0.008254 0.193601 0.183255 -0.047500 0.009196 0.116755</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.40782023e-01 -1.83988102e+00 1.82564971e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.63745865e+02 -2.08781746e+01 2.24103078e+02 -6.49322047e-03 -6.25518372e-02 9.83033644e+01</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">-0.6523 -0.0009 -0.0007 0.0008 4.7298 7.9908 23.5408 26.5640 32.3439</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="114">23.5262 26.5606 32.3360 54.5151 70.4291 81.5903 84.1265 101.7666 112.6703 120.6237 130.0035 148.3524 177.4767 208.4299 227.6241 231.0670 241.3155 243.2833 245.9826 301.6751 306.7282 318.6830 352.9323 380.0768 408.3318 461.4001 468.1989 492.1985 532.6581 584.4259 586.2447 587.3805 625.2515 635.2294 675.3449 717.7853 735.0961 736.0618 745.1431 755.9002 794.3532 827.2378 828.3217 832.1248 840.3772 869.1106 872.1469 893.7893 898.8643 899.7967 903.6589 910.8163 945.2769 993.7342 1006.3411 1027.5648 1032.2411 1033.6427 1047.9162 1114.1318 1114.4913 1117.1122 1131.9992 1134.6976 1135.0820 1135.2529 1180.6083 1203.1196 1222.5175 1253.1895 1260.5791 1264.1859 1265.8491 1277.4143 1340.1569 1358.8101 1366.7742 1369.6843 1396.1293 1400.1302 1407.3289 1433.5282 1460.2923 1461.0448 1469.2929 1475.1837 1476.8355 1486.1232 1488.2568 1503.4614 1522.6739 1559.6582 1577.9966 1592.0927 1606.4887 1618.1398 2954.6111 2962.7666 2966.7064 2997.6517 2998.1037 3013.9451 3021.9819 3094.9814 3095.4132 3106.4545 3108.7727 3127.9156 3168.6413 3170.9891 3227.2143 3247.2525 3268.2249 3378.3904</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">5.4601 5.2456 5.3567 4.5869 3.7248 3.8933 4.8526 3.9827 1.7116 2.1403 3.6242 5.0140 5.8278 5.2409 4.4315 2.5734 5.9843 1.3398 1.2320 5.5722 4.4531 4.4093 4.2438 5.4192 5.1480 8.1141 3.1579 5.7575 5.4240 5.8693 4.2616 3.8968 3.4606 5.9698 1.2080 5.5424 5.2461 1.2989 3.1751 4.4216 1.4400 1.1068 7.0141 1.1144 1.3278 6.2652 3.6488 4.0052 1.4348 1.3903 3.5654 1.3687 1.5845 2.9702 1.6666 3.6769 2.7616 2.5978 4.4245 2.4329 2.5366 2.2913 2.0607 1.4383 1.9774 1.4441 2.0456 1.6805 1.9714 3.1701 3.1598 1.1408 1.1367 1.3445 1.8152 2.5359 1.3212 1.4490 1.6269 1.2718 2.2328 5.3548 1.0397 1.0397 4.4809 1.1870 1.0600 1.1543 1.0910 1.9485 2.0533 6.8268 7.1805 6.2959 6.3746 6.5887 1.0552 1.0558 1.0868 1.0363 1.0363 1.1075 1.1075 1.0989 1.0988 1.1013 1.1014 1.0892 1.0920 1.0928 1.0914 1.0992 1.1092 1.0756</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0018 0.0022 0.0033 0.0080 0.0109 0.0153 0.0202 0.0243 0.0128 0.0183 0.0361 0.0650 0.1082 0.1341 0.1353 0.0810 0.2053 0.0467 0.0439 0.2988 0.2468 0.2638 0.3115 0.4612 0.5057 1.0178 0.4079 0.8218 0.9067 1.1811 0.8629 0.7921 0.7971 1.4193 0.3246 1.6824 1.6702 0.4146 1.0387 1.4885 0.5354 0.4463 2.8354 0.4547 0.5525 2.7883 1.6352 1.8851 0.6830 0.6632 1.7154 0.6690 0.8342 1.7281 0.9944 2.2874 1.7337 1.6353 2.8626 1.7793 1.8564 1.6847 1.5558 1.0911 1.5010 1.0965 1.6799 1.4332 1.7360 2.9333 2.9584 1.0741 1.0731 1.2926 1.9208 2.7586 1.4541 1.6016 1.8683 1.4690 2.6056 6.4834 1.3063 1.3076 5.6994 1.5219 1.3621 1.5021 1.4237 2.5950 2.8049 9.7842 10.5346 9.4026 9.6930 10.1645 5.4273 5.4604 5.6356 5.4864 5.4884 5.9272 5.9591 6.2020 6.2032 6.2618 6.2714 6.2786 6.4599 6.4740 6.6970 6.8292 6.9803 7.2330</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">1.7142 1.6688 1.4612 0.0072 10.7203 3.8416 2.9376 0.1401 1.7813 0.7742 0.9717 3.5177 1.0504 0.1419 3.0289 9.5755 15.8877 0.1076 0.0312 14.2230 2.0557 2.0266 0.3045 4.7298 0.0336 3.2905 1.5450 13.3492 5.4930 5.5163 9.9797 0.7813 5.3437 16.4058 87.3286 4.8405 18.3179 103.1938 1.3385 3.2695 39.1244 8.8050 64.9569 0.0620 22.7249 13.0545 16.1467 15.8819 4.8615 0.9799 49.2757 13.6915 40.1876 31.2569 52.1269 12.1618 132.4065 36.8708 6.2731 14.9599 66.7511 26.1200 148.5817 3.6314 178.1008 6.3268 54.1940 62.9204 95.5192 263.5796 502.6681 0.0259 0.0157 0.2356 56.3731 4.8811 13.9123 7.4004 54.7179 11.4649 8.4647 69.3077 7.1899 16.5713 12.7915 105.6658 19.3712 93.7640 10.1345 265.3270 120.0181 25.3408 94.2417 87.2208 169.3826 148.0387 52.0325 23.3742 63.0515 22.2391 35.7968 34.9862 30.0077 39.5534 14.7847 33.0574 34.5501 13.3876 12.8808 16.2324 4.1232 1.5773 0.2312 8.0061</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">8 8 8 8 7 7 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</array>
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         </module>
      </module>
   </module>
</module>
