<?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-KIMIK2098</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000151572</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-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.5202"
                        y3="1.5050"
                        z3="-1.8836"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.7588"
                        y3="0.2130"
                        z3="-0.1090"/>
                  <atom elementType="O"
                        id="a3"
                        x3="8.1577"
                        y3="0.2258"
                        z3="-0.9215"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.3685"
                        y3="0.7202"
                        z3="-2.1015"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.6919"
                        y3="0.6909"
                        z3="0.1189"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.4117"
                        y3="0.7310"
                        z3="-0.3212"/>
                  <atom elementType="N"
                        id="a7"
                        x3="6.9011"
                        y3="0.3446"
                        z3="-1.0162"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.3502"
                        y3="-1.3096"
                        z3="-1.0137"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.6457"
                        y3="-2.2624"
                        z3="-0.0455"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.8687"
                        y3="-0.0820"
                        z3="-0.3093"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.0927"
                        y3="-3.4858"
                        z3="-0.7764"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.0760"
                        y3="1.0509"
                        z3="-0.1860"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.1558"
                        y3="-0.1128"
                        z3="0.2108"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.3561"
                        y3="-4.4169"
                        z3="0.1733"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.5798"
                        y3="2.1744"
                        z3="0.4695"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.6595"
                        y3="1.0108"
                        z3="0.8662"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.8715"
                        y3="2.1543"
                        z3="0.9956"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.7242"
                        y3="1.0994"
                        z3="-0.7264"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.1733"
                        y3="-0.1113"
                        z3="1.0618"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.0887"
                        y3="-0.4706"
                        z3="2.0066"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.7499"
                        y3="-0.0611"
                        z3="1.2246"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.0944"
                        y3="0.0576"
                        z3="0.0866"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.4568"
                        y3="0.3592"
                        z3="0.5616"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.3489"
                        y3="-0.3614"
                        z3="1.3718"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.9055"
                        y3="0.3366"
                        z3="0.2632"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.6813"
                        y3="-1.0329"
                        z3="-1.8372"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.1880"
                        y3="-1.8309"
                        z3="-1.4961"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.8279"
                        y3="-1.7511"
                        z3="0.4730"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.3489"
                        y3="-2.5890"
                        z3="0.7314"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.9111"
                        y3="-4.0336"
                        z3="-1.2575"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.4050"
                        y3="-3.1668"
                        z3="-1.5683"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.7785"
                        y3="-0.9982"
                        z3="0.1185"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.9707"
                        y3="-5.2852"
                        z3="-0.3702"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.5090"
                        y3="-3.9075"
                        z3="0.6438"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.0221"
                        y3="-4.7783"
                        z3="0.9633"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.9756"
                        y3="3.0718"
                        z3="0.5767"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.6650"
                        y3="0.9950"
                        z3="1.2763"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.2637"
                        y3="3.0291"
                        z3="1.5060"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.8643"
                        y3="0.3762"
                        z3="1.0691"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.8952"
                        y3="-0.7749"
                        z3="3.0258"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.3597"
                        y3="-0.3590"
                        z3="2.1953"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.3188"
                        y3="-0.5647"
                        z3="1.8036"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.1631"
                        y3="0.0392"
                        z3="1.5786"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.2286"
                        y3="0.6490"
                        z3="-0.7231"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
               </bondArray>
               <formula concise="C 18 H 19 N 3 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">322.2102999999998</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/C18H19N3O4/c1-2-3-7-14-8-4-5-10-16(14)18(22)20-19-13-6-9-15-11-12-17(25-15)21(23)24/h4-6,8-13,20H,2-3,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,9,16,17,25,8,13,21,15,20,24,23,10,19,12,22,18,6,5,7,1,3,4,2/E:(23,24)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1,24.1/rA:44O1OO1O1NN2NCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4;;s8;s8;s9;s10;s10;s11;s12;s13;s15s16;s1s5s12;s2;s19;s19;s2s7;s6;s20s22;s21s23;s8;s8;s9;s9;s11;s11;s13;s14;s14;s14;s15;s16;s17;s5;s20;s21;s24;s23;s25;/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-10648.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=000151572.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000151572</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 2 3 4 5 5 5 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 19 19 20 20 21 21 22 23 23 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">18 19 22 7 7 6 18 39 23 22 9 10 26 27 11 28 29 12 13 14 30 31 15 18 16 32 33 34 35 17 36 17 37 38 20 21 24 40 25 41 24 25 43 42 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.2431 1.3486 1.3588 1.2658 1.2659 1.3543 1.3954 1.0157 1.293 1.3962 1.5302 1.5073 1.0964 1.0983 1.5286 1.095 1.0976 1.3882 1.3886 1.5203 1.096 1.0963 1.3949 1.4566 1.3949 1.0864 1.0945 1.0947 1.0947 1.3949 1.0871 1.3947 1.086 1.0861 1.3637 1.4336 1.4153 1.0811 1.34 1.0878 1.3755 1.4793 1.1059 1.081 1.0839</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="74">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">19 6 6 18 5 3 3 4 9 9 9 10 10 26 8 8 8 11 11 28 8 8 12 9 9 9 14 14 30 10 10 15 10 10 16 11 11 11 33 33 34 12 12 17 13 13 17 15 15 16 1 1 5 2 2 20 19 19 24 19 19 25 2 2 7 6 6 25 20 20 22 21 21 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">2 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">22 18 39 39 23 4 22 22 10 26 27 26 27 27 11 28 29 28 29 29 12 13 13 14 30 31 30 31 31 15 18 18 16 32 32 33 34 35 34 35 35 17 36 36 17 37 37 16 38 38 5 12 12 20 21 21 24 40 40 25 41 41 7 24 24 25 43 43 22 42 42 23 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">105.9187 119.5898 118.2697 122.1313 113.8627 120.6412 119.6847 119.6741 111.7029 110.5783 109.4842 110.8129 109.2326 104.7887 111.2445 110.6524 109.7652 109.2641 109.3939 106.395 120.6462 118.4134 120.9405 111.5143 109.8617 109.8428 109.2606 108.9965 107.2633 119.5258 121.612 118.8622 119.5275 121.1691 119.3032 110.2598 111.0018 110.9916 108.0657 108.1013 108.315 120.0061 120.6951 119.2988 119.9991 120.002 119.9988 120.0009 120.0026 119.9965 122.5512 120.5659 116.8768 111.9255 121.4157 126.6588 105.4636 127.3841 127.1523 123.6845 116.6104 119.7026 115.5138 110.5611 133.9251 121.6327 122.188 116.1791 106.1312 127.2474 126.6215 118.4862 123.4077 118.1052</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="101">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">22 22 19 19 18 39 6 6 39 39 5 5 3 3 4 4 10 10 10 26 26 26 27 27 27 9 9 26 26 27 27 8 8 8 28 28 28 29 29 29 8 8 13 13 8 8 12 12 9 9 9 30 30 30 31 31 31 10 10 18 18 10 10 15 15 10 10 32 32 12 12 36 36 13 13 37 37 2 2 21 21 2 2 20 20 19 19 40 40 19 19 41 41 2 2 7 7 6 6 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">2 2 2 2 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">19 19 22 22 6 6 18 18 18 18 23 23 22 22 22 22 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">20 21 7 24 23 23 1 12 1 12 25 43 2 24 2 24 11 28 29 11 28 29 11 28 29 12 13 12 13 12 13 14 30 31 14 30 31 14 30 31 15 18 15 18 16 32 16 32 33 34 35 33 34 35 33 34 35 17 36 17 36 1 5 1 5 17 37 17 37 16 38 16 38 15 38 15 38 24 40 24 40 25 41 25 41 22 42 22 42 23 44 23 44 20 42 20 42 21 44 21 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">0.0175 179.9764 179.9808 -0.0146 178.4177 -0.5075 0.0041 -179.1076 178.8862 -0.2255 179.9762 0.0817 -179.9773 0.0167 -0.0291 179.9649 -178.5328 -56.8765 60.2506 -54.6207 67.0356 -175.8372 60.3433 -178.0004 -60.8732 90.04 -89.9994 -33.74 146.2207 -148.6902 31.2705 178.3393 -60.369 57.3935 55.878 177.1697 -65.0677 -60.2271 61.0646 178.8271 179.947 -0.0168 -0.0127 -179.9764 -179.9438 0.1864 0.0167 -179.8531 179.9097 -60.369 60.1504 58.269 177.9903 -61.4903 -58.6517 61.0697 -178.411 0.0059 -179.9854 179.9706 -0.0207 90.8407 -90.0289 -89.1233 90.0071 -0.014 -179.9734 179.8583 -0.1011 -0.0033 179.9982 179.9881 -0.0104 0.0074 -179.9941 179.9668 -0.0347 -0.0135 179.9845 -179.9697 0.0283 -1.8257 178.7509 178.1268 -1.2967 0.004 -179.987 -179.9941 0.015 -179.2669 0.3787 0.1397 179.7853 0.0066 179.9976 -179.9876 0.0034 -179.9344 0.401 -0.0338 -179.6984</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">230</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</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">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 17766 NPrTT= 91533 LenC2= 13171 LenP2D= 40335.</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= 288 RedAO= T EigKep= 5.68D-04 NBF= 288</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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 18 out of a maximum of 230</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="126">0.00360 0.00399 0.00445 0.00498 0.00638 0.01043 0.01631 0.01665 0.01737 0.01743 0.01861 0.01923 0.01996 0.02032 0.02062 0.02087 0.02107 0.02144 0.02155 0.02160 0.02175 0.02186 0.02197 0.02239 0.02282 0.02301 0.02308 0.02429 0.02594 0.02889 0.03369 0.03573 0.03662 0.04248 0.04556 0.04854 0.04884 0.05445 0.05561 0.05609 0.08230 0.08400 0.09233 0.09583 0.12137 0.12239 0.12907 0.14079 0.15507 0.15959 0.15993 0.15999 0.16000 0.16000 0.16001 0.16007 0.16024 0.16037 0.16089 0.16105 0.19772 0.20638 0.21745 0.21917 0.21998 0.22013 0.22067 0.22317 0.22564 0.22894 0.23708 0.24295 0.24678 0.24868 0.24992 0.25151 0.25290 0.25868 0.27051 0.28967 0.29253 0.29631 0.30494 0.31713 0.31965 0.33166 0.33837 0.33937 0.34085 0.34107 0.34111 0.34260 0.34278 0.34294 0.34323 0.34778 0.35045 0.35160 0.35208 0.35270 0.35345 0.35522 0.35858 0.35892 0.37323 0.39296 0.40693 0.40960 0.42561 0.43651 0.44464 0.45300 0.45864 0.46225 0.46564 0.47096 0.47716 0.48742 0.50006 0.50736 0.56913 0.57834 0.72290 0.76355 0.77306 0.83172</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.01371813D-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">0.00096425 0.00000057</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000031 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="220">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="220">2.37333 2.67505 2.64461 2.46090 2.44428 2.59067 2.69359 1.95225 2.51043 2.70514 2.93936 2.87502 2.08608 2.09177 2.91962 2.09470 2.09634 2.70460 2.67911 2.91683 2.09655 2.09432 2.68752 2.84820 2.66891 2.07179 2.08889 2.09048 2.09127 2.66490 2.07325 2.66927 2.07033 2.06938 2.66163 2.71149 2.69892 2.05628 2.61021 2.07385 2.63323 2.72343 2.09707 2.05335 2.07174 1.84818 2.10990 2.11637 2.05493 2.04557 2.18512 2.02195 2.07611 1.97396 1.89225 1.89356 1.92024 1.90190 1.87949 1.95742 1.91185 1.91313 1.90122 1.91539 1.86235 2.14141 2.08661 2.05450 1.96841 1.90676 1.90067 1.91344 1.91377 1.85744 2.09560 2.11316 2.07329 2.13060 2.06679 2.08578 1.94372 1.93611 1.93986 1.87982 1.88134 1.88027 2.11347 2.08933 2.07895 2.09131 2.09430 2.09752 2.08075 2.09807 2.10426 2.13377 2.18599 1.96342 1.90153 2.07217 2.30949 1.88114 2.18893 2.21312 2.17807 2.00760 2.09751 2.06320 1.94073 2.27925 2.07813 2.13991 2.06515 1.85319 2.24147 2.18852 2.14414 2.10099 2.03805 0.00018 -3.14026 3.14078 -0.00018 -3.08903 -0.01660 0.06432 -3.07978 -3.01047 0.12861 -3.14128 0.00178 -3.14159 -0.00078 0.00001 3.14082 3.13288 -1.03709 1.00079 -1.01577 1.09744 3.13532 1.02070 3.13391 -1.11140 1.29094 -1.81043 -0.82788 2.35393 -2.88479 0.29702 3.13792 -1.01274 1.00932 1.01860 -3.13207 -1.11001 -1.01446 1.11806 3.14012 -3.11978 0.07361 -0.01770 -3.10750 3.11451 -0.03167 0.01115 -3.13503 3.14092 -1.04869 1.04288 1.01216 3.10574 -1.08587 -1.02107 1.07250 -3.11911 0.01097 -3.07267 3.10195 0.01830 0.70673 -2.43226 -2.38371 0.76048 0.00259 3.13219 -3.13437 -0.00476 0.00305 -3.12302 3.08704 -0.03904 -0.00980 3.11622 -3.13938 -0.01336 -0.00013 3.14125 3.14010 -0.00171 -0.00398 3.13688 3.13908 -0.00324 0.00002 -3.14127 -3.14135 0.00054 3.13843 -0.00209 -0.00240 3.14027 0.00010 3.14140 -3.14075 0.00055 3.13853 -0.00410 -0.00447 3.13608</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="220">0.00011 0.00027 -0.00013 0.00002 0.00005 0.00004 -0.00002 0.00004 -0.00007 0.00020 0.00000 0.00009 0.00002 0.00003 0.00005 0.00005 0.00004 0.00005 0.00003 0.00003 0.00003 0.00003 0.00005 -0.00005 0.00004 0.00002 0.00003 0.00003 0.00004 0.00002 0.00002 0.00005 0.00002 0.00003 0.00004 -0.00003 0.00005 0.00003 0.00003 0.00003 0.00004 -0.00001 0.00005 0.00000 0.00002 -0.00008 0.00004 0.00001 -0.00006 0.00008 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00012 -0.00007 -0.00006 0.00001 0.00006 -0.00007 0.00011 -0.00004 -0.00003 -0.00003 0.00004 -0.00004 0.00000 0.00000 0.00002 -0.00003 0.00003 -0.00002 0.00000 -0.00003 0.00011 -0.00007 0.00003 -0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00004 0.00001 -0.00004 0.00003 -0.00001 0.00011 -0.00010 -0.00003 -0.00015 0.00018 0.00003 0.00008 -0.00011 0.00009 -0.00009 0.00000 0.00005 0.00014 -0.00019 0.00005 0.00008 -0.00012 -0.00006 -0.00006 0.00012 -0.00005 0.00007 -0.00002 -0.00004 -0.00002 -0.00002 0.00001 0.00004 -0.00006 -0.00016 -0.00014 -0.00007 -0.00005 0.00068 -0.00048 0.00017 0.00014 -0.00033 -0.00036 0.00045 0.00038 0.00037 0.00036 0.00030 0.00028 0.00045 0.00038 0.00037 -0.00013 -0.00020 -0.00009 -0.00015 -0.00003 -0.00009 -0.00059 -0.00054 -0.00054 -0.00050 -0.00046 -0.00046 -0.00043 -0.00038 -0.00038 0.00000 -0.00021 0.00006 -0.00015 0.00006 -0.00001 0.00000 -0.00007 -0.00008 -0.00010 -0.00009 -0.00013 -0.00014 -0.00014 -0.00013 -0.00015 -0.00014 -0.00009 -0.00009 0.00012 0.00013 0.00015 0.00013 -0.00006 -0.00008 -0.00003 0.00003 0.00004 0.00010 0.00006 0.00005 0.00005 0.00005 0.00000 0.00001 -0.00005 -0.00005 0.00006 0.00002 0.00003 0.00000 -0.00001 -0.00017 0.00002 -0.00015 -0.00005 0.00000 -0.00001 0.00003 -0.00030 -0.00008 -0.00013 0.00010 0.00003 -0.00002 0.00006 0.00001 -0.00060 -0.00082 0.00050 0.00029</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="220">0.00012 0.00025 -0.00017 0.00000 0.00003 0.00001 -0.00004 0.00003 -0.00011 0.00018 -0.00005 0.00010 0.00001 0.00004 0.00006 0.00004 0.00004 0.00006 0.00001 0.00004 0.00002 0.00002 0.00006 -0.00009 0.00005 0.00002 0.00003 0.00003 0.00004 0.00002 0.00002 0.00003 0.00002 0.00002 0.00001 -0.00001 0.00007 0.00003 0.00001 0.00002 0.00004 0.00002 0.00006 0.00000 0.00001 -0.00005 0.00000 -0.00002 0.00001 0.00006 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00014 -0.00009 -0.00006 0.00000 0.00006 -0.00006 0.00011 -0.00005 -0.00004 -0.00002 0.00004 -0.00006 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 -0.00005 0.00016 -0.00010 0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00005 -0.00004 -0.00001 0.00005 0.00001 -0.00004 0.00003 -0.00005 0.00007 -0.00003 -0.00004 -0.00012 0.00016 0.00003 0.00009 -0.00012 0.00010 -0.00008 -0.00001 0.00004 0.00013 -0.00017 0.00006 0.00009 -0.00016 -0.00007 -0.00007 0.00014 -0.00009 0.00012 -0.00003 -0.00005 -0.00003 0.00000 0.00003 0.00006 -0.00006 -0.00012 -0.00014 -0.00001 -0.00003 0.00083 -0.00052 0.00006 0.00002 -0.00023 -0.00027 0.00048 0.00041 0.00041 0.00038 0.00031 0.00031 0.00045 0.00038 0.00038 -0.00080 -0.00078 -0.00076 -0.00073 -0.00066 -0.00064 -0.00057 -0.00054 -0.00052 -0.00050 -0.00047 -0.00045 -0.00042 -0.00039 -0.00037 0.00004 -0.00024 0.00001 -0.00026 0.00003 -0.00001 0.00005 0.00001 -0.00012 -0.00014 -0.00012 -0.00015 -0.00017 -0.00016 -0.00017 -0.00019 -0.00017 -0.00009 -0.00008 0.00019 0.00020 0.00007 0.00010 -0.00020 -0.00018 -0.00005 0.00000 -0.00001 0.00004 0.00009 0.00005 0.00008 0.00004 -0.00003 0.00002 -0.00007 -0.00003 0.00006 0.00001 0.00003 -0.00002 -0.00005 -0.00021 -0.00002 -0.00018 -0.00004 -0.00001 0.00001 0.00004 -0.00029 -0.00007 -0.00012 0.00009 0.00001 -0.00002 0.00004 0.00002 -0.00066 -0.00087 0.00062 0.00042</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="220">2.37345 2.67531 2.64444 2.46090 2.44432 2.59068 2.69355 1.95227 2.51032 2.70532 2.93931 2.87513 2.08609 2.09180 2.91967 2.09475 2.09638 2.70466 2.67912 2.91688 2.09657 2.09434 2.68758 2.84811 2.66896 2.07181 2.08892 2.09051 2.09131 2.66492 2.07327 2.66930 2.07035 2.06940 2.66164 2.71148 2.69899 2.05631 2.61022 2.07387 2.63327 2.72345 2.09713 2.05335 2.07175 1.84813 2.10990 2.11635 2.05494 2.04563 2.18515 2.02193 2.07611 1.97398 1.89224 1.89369 1.92016 1.90184 1.87949 1.95749 1.91179 1.91323 1.90117 1.91536 1.86233 2.14145 2.08655 2.05452 1.96841 1.90678 1.90064 1.91346 1.91375 1.85746 2.09555 2.11332 2.07319 2.13063 2.06679 2.08576 1.94372 1.93611 1.93988 1.87981 1.88134 1.88027 2.11351 2.08934 2.07891 2.09127 2.09429 2.09756 2.08076 2.09803 2.10429 2.13372 2.18606 1.96340 1.90149 2.07205 2.30965 1.88117 2.18902 2.21300 2.17816 2.00752 2.09750 2.06324 1.94086 2.27908 2.07819 2.14000 2.06499 1.85312 2.24140 2.18866 2.14404 2.10111 2.03803 0.00013 -3.14029 3.14077 -0.00015 -3.08897 -0.01666 0.06420 -3.07993 -3.01048 0.12858 -3.14046 0.00126 -3.14153 -0.00076 -0.00022 3.14055 3.13336 -1.03668 1.00120 -1.01538 1.09776 3.13563 1.02115 3.13430 -1.11101 1.29014 -1.81122 -0.82863 2.35320 -2.88546 0.29638 3.13735 -1.01329 1.00879 1.01810 -3.13253 -1.11045 -1.01488 1.11767 3.13975 -3.11974 0.07338 -0.01769 -3.10776 3.11454 -0.03168 0.01120 -3.13502 3.14080 -1.04883 1.04276 1.01201 3.10557 -1.08603 -1.02124 1.07232 -3.11928 0.01089 -3.07275 3.10214 0.01850 0.70680 -2.43216 -2.38391 0.76030 0.00254 3.13220 -3.13437 -0.00472 0.00315 -3.12297 3.08712 -0.03900 -0.00982 3.11624 -3.13945 -0.01339 -0.00007 3.14125 3.14014 -0.00172 -0.00403 3.13667 3.13906 -0.00343 -0.00002 -3.14128 -3.14134 0.00058 3.13814 -0.00216 -0.00252 3.14037 0.00011 3.14138 -3.14071 0.00057 3.13787 -0.00497 -0.00385 3.13650</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">0.000096 0.000016 0.004989 0.000964</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.303973e-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="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 2 3 4 5 5 5 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 19 19 20 20 21 21 22 23 23 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">18 19 22 7 7 6 18 39 23 22 9 10 26 27 11 28 29 12 13 14 30 31 15 18 16 32 33 34 35 17 36 17 37 38 20 21 24 40 25 41 24 25 43 42 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.2559 1.4156 1.3995 1.3023 1.2935 1.3709 1.4254 1.0331 1.3285 1.4315 1.5554 1.5214 1.1039 1.1069 1.545 1.1085 1.1093 1.4312 1.4177 1.5435 1.1094 1.1083 1.4222 1.5072 1.4123 1.0963 1.1054 1.1062 1.1067 1.4102 1.0971 1.4125 1.0956 1.0951 1.4085 1.4349 1.4282 1.0881 1.3813 1.0974 1.3934 1.4412 1.1097 1.0866 1.0963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="74">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">19 6 6 18 5 3 3 4 9 9 9 10 10 26 8 8 8 11 11 28 8 8 12 9 9 9 14 14 30 10 10 15 10 10 16 11 11 11 33 33 34 12 12 17 13 13 17 15 15 16 1 1 5 2 2 20 19 19 24 19 19 25 2 2 7 6 6 25 20 20 22 21 21 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">2 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">22 18 39 39 23 4 22 22 10 26 27 26 27 27 11 28 29 28 29 29 12 13 13 14 30 31 30 31 31 15 18 18 16 32 32 33 34 35 34 35 35 17 36 36 17 37 37 16 38 38 5 12 12 20 21 21 24 40 40 25 41 41 7 24 24 25 43 43 22 42 42 23 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">105.893 120.8885 121.2589 117.739 117.2024 125.1983 115.8492 118.9525 113.0996 108.4177 108.4928 110.0218 108.971 107.6868 112.1521 109.5409 109.6141 108.932 109.7439 106.7049 122.6938 119.5538 117.7141 112.7816 109.2492 108.9002 109.6322 109.6511 106.4235 120.0692 121.0752 118.7906 122.0744 118.4185 119.5066 111.3672 110.9312 111.1461 107.7056 107.793 107.7314 121.093 119.7099 119.1152 119.823 119.9946 120.1788 119.2184 120.2104 120.5651 122.256 125.248 112.4958 108.9495 118.7264 132.3241 107.7814 125.4163 126.8023 124.7941 115.0272 120.1787 118.2128 111.1959 130.5913 119.068 122.6075 118.3245 106.1801 128.4268 125.393 122.8501 120.378 116.7719</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="100">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">22 22 19 19 18 39 6 6 39 39 5 5 3 3 4 4 10 10 10 26 26 26 27 27 27 9 9 26 26 27 27 8 8 8 28 28 28 29 29 29 8 8 13 13 8 8 12 12 9 9 9 30 30 30 31 31 31 10 10 18 18 10 10 15 15 10 10 32 32 12 12 36 36 13 13 37 37 2 2 21 21 2 2 20 20 19 19 40 40 19 19 41 41 2 2 7 7 6 6 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">2 2 2 2 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">19 19 22 22 6 6 18 18 18 18 23 23 22 22 22 22 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">20 21 7 24 23 23 1 12 1 12 25 43 2 24 2 24 11 28 29 11 28 29 11 28 29 12 13 12 13 12 13 14 30 31 14 30 31 14 30 31 15 18 15 18 16 32 16 32 33 34 35 33 34 35 33 34 35 17 36 17 36 1 5 1 5 17 37 17 37 16 38 16 38 15 38 15 38 24 40 24 40 25 41 25 41 22 42 22 42 23 44 23 44 20 42 20 42 21 44 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">0.0105 -179.9237 179.9533 -0.0101 -176.9884 -0.9511 3.6855 -176.4585 -172.4874 7.3686 -179.9823 0.1022 -179.9999 -0.0449 0.0007 179.9557 179.5009 -59.4209 57.3408 -58.1992 62.8789 179.6406 58.4818 179.56 -63.6783 73.9656 -103.7302 -47.434 134.8702 -165.2864 17.0178 179.7896 -58.0259 57.8296 58.3613 -179.4542 -63.5987 -58.1242 64.0603 179.9158 -178.7501 4.2178 -1.0142 -178.0464 178.4482 -1.8146 0.6386 -179.6242 179.9614 -60.0856 59.7528 57.9927 177.9456 -62.216 -58.5029 61.45 -178.7116 0.6288 -176.051 177.7284 1.0485 40.4926 -139.3583 -136.5767 43.5724 0.1485 179.4615 -179.5859 -0.2729 0.175 -178.9358 176.8742 -2.2366 -0.5613 178.5462 -179.873 -0.7655 -0.0073 179.9801 179.9147 -0.0979 -0.2281 179.73 179.856 -0.1859 0.001 -179.9817 -179.9861 0.0312 179.8188 -0.1195 -0.1374 179.9244 0.0057 179.9891 -179.9518 0.0316 179.8246 -0.2351 -0.2564</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.5202"
                                 y3="1.5050"
                                 z3="-1.8836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.7588"
                                 y3="0.2130"
                                 z3="-0.1090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="8.1577"
                                 y3="0.2258"
                                 z3="-0.9215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.3685"
                                 y3="0.7202"
                                 z3="-2.1015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.6919"
                                 y3="0.6909"
                                 z3="0.1189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.4117"
                                 y3="0.7310"
                                 z3="-0.3212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="6.9011"
                                 y3="0.3446"
                                 z3="-1.0162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.3502"
                                 y3="-1.3096"
                                 z3="-1.0137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.6457"
                                 y3="-2.2624"
                                 z3="-0.0455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.8687"
                                 y3="-0.0820"
                                 z3="-0.3093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.0927"
                                 y3="-3.4858"
                                 z3="-0.7764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.0760"
                                 y3="1.0509"
                                 z3="-0.1860">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.1558"
                                 y3="-0.1128"
                                 z3="0.2108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.3561"
                                 y3="-4.4169"
                                 z3="0.1733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.5798"
                                 y3="2.1744"
                                 z3="0.4695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.6595"
                                 y3="1.0108"
                                 z3="0.8662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.8715"
                                 y3="2.1543"
                                 z3="0.9956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.7242"
                                 y3="1.0994"
                                 z3="-0.7264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.1733"
                                 y3="-0.1113"
                                 z3="1.0618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.0887"
                                 y3="-0.4706"
                                 z3="2.0066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.7499"
                                 y3="-0.0611"
                                 z3="1.2246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.0944"
                                 y3="0.0576"
                                 z3="0.0866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.4568"
                                 y3="0.3592"
                                 z3="0.5616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.3489"
                                 y3="-0.3614"
                                 z3="1.3718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.9055"
                                 y3="0.3366"
                                 z3="0.2632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.6813"
                                 y3="-1.0329"
                                 z3="-1.8372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.1880"
                                 y3="-1.8309"
                                 z3="-1.4961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.8279"
                                 y3="-1.7511"
                                 z3="0.4730">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.3489"
                                 y3="-2.5890"
                                 z3="0.7314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.9111"
                                 y3="-4.0336"
                                 z3="-1.2575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.4050"
                                 y3="-3.1668"
                                 z3="-1.5683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.7785"
                                 y3="-0.9982"
                                 z3="0.1185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.9707"
                                 y3="-5.2852"
                                 z3="-0.3702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.5090"
                                 y3="-3.9075"
                                 z3="0.6438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.0221"
                                 y3="-4.7783"
                                 z3="0.9633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.9756"
                                 y3="3.0718"
                                 z3="0.5767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.6650"
                                 y3="0.9950"
                                 z3="1.2763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.2637"
                                 y3="3.0291"
                                 z3="1.5060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.8643"
                                 y3="0.3762"
                                 z3="1.0691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.8952"
                                 y3="-0.7749"
                                 z3="3.0258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.3597"
                                 y3="-0.3590"
                                 z3="2.1953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.3188"
                                 y3="-0.5647"
                                 z3="1.8036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.1631"
                                 y3="0.0392"
                                 z3="1.5786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.2286"
                                 y3="0.6490"
                                 z3="-0.7231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 19 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">322.2102999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H19N3O4/c1-2-3-7-14-8-4-5-10-16(14)18(22)20-19-13-6-9-15-11-12-17(25-15)21(23)24/h4-6,8-13,20H,2-3,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,9,16,17,25,8,13,21,15,20,24,23,10,19,12,22,18,6,5,7,1,3,4,2/E:(23,24)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1,24.1/rA:44O1OO1O1NN2NCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4;;s8;s8;s9;s10;s10;s11;s12;s13;s15s16;s1s5s12;s2;s19;s19;s2s7;s6;s20s22;s21s23;s8;s8;s9;s9;s11;s11;s13;s14;s14;s14;s15;s16;s17;s5;s20;s21;s24;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 7.602783 0.000000 10.797200 3.494688 0.000000 8.925939 2.611215 2.199561 0.000000 2.314918 6.472392 9.915310 8.360687 0.000000 2.736045 5.200714 8.605243 7.010043 1.354329 0.000000 9.532041 2.330189 1.265751 1.265944 8.674562 7.355907 0.000000 3.468083 9.279584 12.602123 10.963299 3.514448 4.489475 11.372253 0.000000 4.340353 8.761693 12.094576 10.649284 3.544904 4.415338 10.907506 1.530215 0.000000 3.242290 9.634101 13.044410 11.407461 3.297391 4.530558 11.798724 1.507323 2.513854 0.000000 5.144097 8.704746 11.847723 10.438421 4.495400 5.017606 10.705396 2.524572 1.528637 3.867585 0.000000 2.347033 8.874779 12.283532 10.623845 2.430329 3.680721 11.031084 2.516393 3.344078 1.388178 4.679434 0.000000 4.496818 10.924143 14.362209 12.763178 4.536605 5.830069 13.122400 2.488357 3.314675 1.388553 4.662003 2.416033 0.000000 6.271098 8.493378 11.545269 10.377050 5.151091 5.525043 10.477717 3.878236 2.520478 5.033629 1.520348 5.743169 5.741464 0.000000 3.197988 9.559875 12.960549 11.339754 3.265526 4.481257 11.720347 3.793528 4.563218 2.404440 5.983444 1.394900 2.789621 6.962601 0.000000 4.993940 11.487605 14.945284 13.364897 5.033671 6.365784 13.706828 3.775069 4.541809 2.404782 5.969892 2.789840 1.394898 6.961271 2.415882 0.000000 4.465713 10.862415 14.290306 12.706938 4.514333 5.793890 13.056097 4.283718 5.054237 2.776582 6.532415 2.416090 2.415881 7.497659 1.394874 1.394733 0.000000 1.243077 7.560567 10.918653 9.203906 1.395366 2.376460 9.659198 2.920565 3.551688 2.483658 4.600256 1.456622 3.758145 5.601297 2.455413 4.246270 3.739465 0.000000 7.489376 1.348612 4.463469 3.939132 5.994427 4.862549 3.459309 8.854020 8.184748 9.145411 8.219549 8.423697 10.364097 7.871511 9.065981 10.892517 10.297346 7.227652 0.000000 8.771089 2.247645 4.298547 4.464569 7.133655 6.092364 3.617550 9.945801 9.149394 10.230553 9.152695 9.545375 11.392616 8.623185 10.140937 11.896019 11.315397 8.424702 1.363708 0.000000 6.315658 2.426788 5.825149 4.976709 4.638714 3.607303 4.734790 7.548520 6.882047 7.771509 7.061766 7.058275 8.963367 6.793339 7.700139 9.477037 8.904436 5.926123 1.433559 2.499840 0.000000 8.954775 1.358763 2.302556 2.302597 7.812079 6.553557 1.396174 10.591013 10.013461 10.971134 9.884496 10.222426 12.252015 9.562406 10.888802 12.813209 12.182167 8.917064 2.161057 2.230880 3.534800 0.000000 4.019252 4.356407 7.843548 6.493891 2.218765 1.293006 6.634657 5.326698 4.906309 5.414247 5.401224 4.645819 6.638699 5.556466 5.354510 7.152558 6.592277 3.510784 3.779410 4.922509 2.423743 5.665609 0.000000 9.630265 2.247470 2.979226 3.637864 8.205581 7.054452 2.550668 11.002747 10.272028 11.346308 10.174500 10.634842 12.560941 9.677836 11.255261 13.090341 12.482325 9.426427 2.211761 1.415274 3.614505 1.375525 5.991038 0.000000 5.055762 2.880127 6.364416 5.065306 3.617684 2.422084 5.156835 6.593499 6.137257 6.811224 6.377579 6.040724 8.073987 6.384754 6.743826 8.612629 8.020110 4.795341 2.445668 3.718034 1.339950 4.201894 1.479285 4.632494 0.000000 2.791280 8.704839 11.940886 10.204984 3.279562 4.012466 10.703212 1.096423 2.173276 2.156063 2.736506 2.687838 3.341263 4.153278 4.051536 4.511625 4.793743 2.587783 8.423081 9.591865 7.188835 10.022700 4.981572 10.552417 6.123687 0.000000 4.289002 10.248922 13.515468 11.850203 4.603305 5.545878 12.292658 1.098350 2.160815 2.137545 2.765311 3.355246 2.608067 4.182577 4.502879 3.977566 4.749480 3.905049 9.855649 10.942115 8.575818 11.548330 6.394876 11.978495 7.623053 1.738763 0.000000 4.031182 7.858399 11.248830 9.864540 2.716477 3.553814 10.062958 2.173154 1.095019 2.750046 2.154136 3.137394 3.718561 2.723767 4.298688 4.739605 4.978831 3.094295 7.214737 8.164813 5.876466 9.111978 3.905185 9.324847 5.177604 2.565371 3.074702 0.000000 5.190684 9.565964 12.925565 11.568872 4.265272 5.256606 11.756811 2.163848 1.097603 2.763747 2.157719 3.763638 3.109257 2.761149 4.776179 4.279673 4.988688 4.285922 8.881219 9.756129 7.551588 10.792719 5.640520 10.946015 6.920684 3.076498 2.498111 1.755645 0.000000 5.744797 9.722131 12.802786 11.356986 5.398169 5.985305 11.667499 2.769914 2.162529 4.175072 1.096048 5.198793 4.750501 2.147588 6.478345 6.124522 6.870934 5.295138 9.280146 10.214975 8.143126 10.892867 6.456343 11.210079 7.432632 3.064810 2.557204 3.062313 2.496850 0.000000 4.683845 8.054355 11.112998 9.610795 4.270481 4.552071 9.961839 2.746011 2.162451 4.143777 1.096265 4.742572 5.153699 2.144367 6.116437 6.440489 6.848672 4.360177 7.715409 8.729544 6.634656 9.239873 5.015880 9.651177 5.848813 2.500955 3.087868 2.519912 3.066141 1.765298 0.000000 5.329872 11.602933 15.022312 13.443396 5.359716 6.612081 13.792103 2.697311 3.382238 2.160965 4.535871 3.405149 1.086374 5.590003 3.875935 2.146927 3.395616 4.642319 11.028070 12.028039 9.638051 12.916164 7.374852 13.202458 8.787177 3.663143 2.414542 4.037297 2.968038 4.396477 5.164845 0.000000 6.978477 8.693940 11.543810 10.421348 6.002559 6.215106 10.527146 4.677767 3.471077 5.956123 2.159102 6.679250 6.678798 1.094473 7.947209 7.946895 8.510453 6.438770 8.158958 8.869311 7.219326 9.685041 6.214520 9.823142 6.857897 4.812515 4.852923 3.733047 3.760167 2.473652 2.472181 6.460042 0.000000 6.058501 7.538604 10.629178 9.539774 4.631874 4.863227 9.568999 4.191516 2.783339 5.179810 2.168618 5.644802 6.014980 1.094731 6.815402 7.125082 7.476670 5.331342 6.846488 7.563012 5.768046 8.593264 4.698495 8.651670 5.460408 4.374651 4.735661 2.533521 3.132275 3.066093 2.498968 6.042152 1.771841 0.000000 6.916401 9.306197 12.392797 11.305303 5.691625 6.230290 11.341623 4.207643 2.781422 5.204294 2.168432 6.034167 5.670381 1.094653 7.142150 6.837674 7.495403 6.123005 8.576968 9.242826 7.458970 10.356887 6.217557 10.367812 7.136777 4.722856 4.407600 3.072791 2.570449 2.505365 3.063779 5.395682 1.772177 1.774780 0.000000 3.259774 9.215892 12.552342 10.940895 3.330698 4.357402 11.325968 4.676148 5.380488 3.395450 6.753703 2.162366 3.876704 7.672427 1.087141 3.396300 2.147492 2.674777 8.761964 9.836399 7.447630 10.522856 5.196595 10.909370 6.493608 4.770963 5.459201 4.958662 5.675204 7.338607 6.781441 4.962972 8.646137 7.402651 7.917240 0.000000 6.059211 12.525230 15.993118 14.436903 6.091796 7.431828 14.759737 4.641463 5.339717 3.390184 6.722877 3.875870 2.154111 7.660920 3.400054 1.086030 2.153929 5.332280 11.891815 12.858390 10.468436 13.842514 8.177938 14.079714 9.646467 5.447580 4.669844 5.619955 4.913094 6.767476 7.285597 2.469662 8.635793 7.894992 7.415220 4.291178 0.000000 5.275041 11.490611 14.890535 13.338574 5.319077 6.547200 13.670406 5.369794 6.104183 3.862678 7.596612 3.400319 3.400106 8.514009 2.154150 2.153958 1.086096 4.608190 10.908272 11.890142 9.532760 12.789337 7.292831 13.061056 8.690796 5.860514 5.812859 5.976799 5.985776 7.940616 7.920231 4.290608 9.543456 8.453815 8.471009 2.469984 2.480719 0.000000 3.228441 6.729042 10.218884 8.828932 1.015696 2.041780 9.010089 3.655089 3.373119 3.337117 4.453075 2.630991 4.403723 4.900830 3.311644 4.841263 4.384597 2.118081 6.057254 7.066837 4.637483 8.025442 2.375995 8.251808 3.855183 3.705891 4.743261 2.410242 3.883258 5.389693 4.449841 5.190566 5.842461 4.319399 5.283991 3.459235 5.837291 5.155917 0.000000 9.180866 3.289608 5.217900 5.540320 7.347688 6.452390 4.649159 10.103509 9.197419 10.341022 9.252689 9.702146 11.423100 8.601295 10.247374 11.889646 11.341241 8.697543 2.195177 1.081115 2.890700 3.281773 5.201717 2.240523 4.219680 9.862641 11.101065 8.192437 9.695804 10.320693 8.950970 12.032353 8.889106 7.516707 9.108499 9.974281 12.804371 11.887021 7.130536 0.000000 6.627620 3.375302 6.608573 5.974750 4.672172 3.898914 5.606523 7.498272 6.686475 7.655032 6.952449 7.005472 8.747148 6.541697 7.586380 9.218939 8.689569 6.042293 2.152980 2.737792 1.087777 4.309078 2.608796 4.073312 2.103133 7.294442 8.529988 5.640519 7.219503 8.046580 6.689603 9.392996 7.042840 5.474107 7.071903 7.384191 10.157386 9.290715 4.432947 2.700271 0.000000 10.709109 3.288838 2.958853 4.219460 9.252430 8.121222 2.992085 12.027369 11.248183 12.378712 11.117039 11.679475 13.575937 10.540447 12.282474 14.098007 13.491843 10.489613 3.263435 2.241296 4.632893 2.198750 7.034430 1.080966 5.699911 11.596415 12.996589 10.302114 11.890443 12.145545 10.615692 14.204272 10.644404 9.510494 11.197979 11.928658 15.073983 14.053052 9.260351 2.722461 4.978796 0.000000 4.619036 4.898843 8.378481 7.246647 2.448767 2.101957 7.226818 5.376724 4.737301 5.375674 5.345267 4.701842 6.467030 5.308301 5.318297 6.928159 6.421054 3.843638 4.046163 4.970374 2.612836 6.116104 1.105870 6.202207 2.203334 5.253237 6.448668 3.656994 5.289927 6.421080 5.174607 7.168954 6.058066 4.387050 5.807960 5.227744 7.892027 7.088620 2.117430 5.014969 2.316017 7.184662 0.000000 4.962922 2.639910 5.947494 4.363923 4.010117 2.671972 4.691569 6.870311 6.591115 7.146836 6.739113 6.340188 8.470577 6.891034 7.078379 9.036321 8.416144 4.973238 2.746959 4.109129 2.137646 3.993717 2.207649 4.731425 1.083870 6.244752 7.858332 5.723576 7.474204 7.740041 6.061761 9.195075 7.278282 6.049774 7.737531 6.786128 10.099536 9.096863 4.476408 4.815859 3.090358 5.810974 3.152137 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4334440 0.0633861 0.0599284</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="85">-14.08412 -14.06611 -10.02769 -10.01639 -10.00450 -9.96643 -9.95669 -9.94582 -9.94429 -9.94270 -9.92165 -9.92075 -9.91662 -9.91310 -9.91209 -9.90978 -9.89869 -9.89795 -9.89246 -9.88378 -1.14059 -1.10190 -1.00214 -0.96165 -0.95292 -0.81786 -0.80633 -0.79827 -0.79383 -0.75476 -0.74323 -0.71194 -0.70459 -0.67833 -0.65501 -0.62344 -0.60472 -0.58952 -0.58473 -0.57537 -0.55484 -0.54346 -0.53391 -0.52966 -0.52060 -0.50009 -0.49174 -0.48471 -0.45320 -0.45201 -0.44457 -0.44421 -0.44077 -0.43239 -0.42347 -0.41578 -0.41040 -0.40291 -0.39662 -0.39495 -0.38498 -0.37290 -0.36790 -0.36757 -0.36655 -0.35256 -0.34706 -0.33878 -0.32814 -0.32106 -0.31128 -0.30731 -0.30405 -0.29980 -0.29000 -0.28575 -0.26271 -0.26088 -0.25951 -0.25949 -0.24823 -0.23309 -0.22827 -0.21589 -0.20962</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="198">-0.14076 -0.10157 -0.05060 -0.04743 -0.04244 -0.02220 -0.00221 0.01853 0.02529 0.05273 0.07052 0.07748 0.08157 0.08264 0.09090 0.09588 0.10238 0.10734 0.11537 0.11913 0.12293 0.12645 0.12846 0.13359 0.13730 0.14139 0.14735 0.15466 0.15995 0.16274 0.16904 0.17419 0.17816 0.18258 0.19028 0.19502 0.19865 0.20877 0.21621 0.22002 0.22460 0.22674 0.23259 0.24014 0.24484 0.25145 0.25309 0.26069 0.26377 0.26925 0.27049 0.27302 0.27615 0.28544 0.28600 0.29170 0.29529 0.29683 0.29919 0.31397 0.32111 0.32235 0.32744 0.33645 0.33991 0.34582 0.35171 0.35861 0.36137 0.36523 0.36665 0.37520 0.38161 0.38340 0.38546 0.39259 0.39442 0.39970 0.40381 0.40740 0.41282 0.42149 0.42565 0.42730 0.43136 0.43987 0.45561 0.45692 0.47947 0.48335 0.48858 0.49680 0.50654 0.50770 0.51978 0.53947 0.54620 0.54914 0.55472 0.56022 0.56660 0.57663 0.58361 0.59280 0.60212 0.61092 0.62504 0.63765 0.64284 0.64555 0.65059 0.65464 0.67229 0.67504 0.68196 0.70052 0.72441 0.73094 0.74764 0.75223 0.75583 0.76367 0.76609 0.78388 0.79672 0.82194 0.83591 0.84463 0.86785 0.87040 0.89289 0.89535 0.91060 0.91983 0.93209 0.93911 0.94547 0.95483 0.97060 0.97695 1.00458 1.00805 1.02388 1.03831 1.05091 1.05953 1.07506 1.08935 1.10037 1.11567 1.13449 1.14855 1.15565 1.17043 1.17968 1.18858 1.20995 1.23600 1.26009 1.27331 1.30194 1.31519 1.32937 1.34176 1.35456 1.36421 1.44518 1.47887 1.52036 1.58535 1.71367 1.72101 1.77139 22.26302 22.31494 22.39328 22.45630 22.50683 22.51483 22.53435 22.57652 22.58507 22.59113 22.62049 22.66793 22.68048 22.69026 22.70289 22.70651 22.73765 22.81518 31.33484 31.40598 31.51026 41.46379 41.48013 41.55087 41.57550</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="288">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288</array>
                     <array dataType="xsd:string"
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                     </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="288">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                     <matrix cols="1"
                             dataType="xsd:double"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.9911 -3.5412 9.5407</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">11.3347</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-170.1151 -143.8573 -150.4359</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.1617 20.9043 9.0272</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-15.3123 10.9454 4.3669 -3.1617 20.9043 9.0272</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-445.8539 50.7396 33.6307 -6.2444 -61.4888 243.3746 27.1178 -10.7041 5.0640 -27.7428</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-21650.9745 -2370.9657 -1041.4387 -415.9912 1144.0004 -106.5567 47.6711 132.6419 -0.6451 -3453.8634 -3518.1848 -593.1846 176.1490 -67.5640 -74.8199</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.242088"
                                 y3="0.018786"
                                 z3="-1.756081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.980093"
                                 y3="0.294434"
                                 z3="0.040685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="8.382931"
                                 y3="-0.070284"
                                 z3="-1.032989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.409951"
                                 y3="-0.243325"
                                 z3="-2.211171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.460916"
                                 y3="0.619041"
                                 z3="0.376833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.139147"
                                 y3="0.49893"
                                 z3="0.033421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="7.084437"
                                 y3="-0.038598"
                                 z3="-1.126649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-4.812042"
                                 y3="-1.463462"
                                 z3="-1.169901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.131486"
                                 y3="-2.62231"
                                 z3="-0.386756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.96743"
                                 y3="-0.195321"
                                 z3="-0.343872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.995913"
                                 y3="-3.902216"
                                 z3="-1.241431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.86539"
                                 y3="0.661554"
                                 z3="-0.028202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.238791"
                                 y3="0.144194"
                                 z3="0.183678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.317352"
                                 y3="-5.06052"
                                 z3="-0.479623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.069664"
                                 y3="1.82002"
                                 z3="0.77105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.436793"
                                 y3="1.290939"
                                 z3="0.98395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.346673"
                                 y3="2.140239"
                                 z3="1.2764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.489788"
                                 y3="0.396623"
                                 z3="-0.584246">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.560096"
                                 y3="0.591623"
                                 z3="1.359451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.695508"
                                 y3="0.721799"
                                 z3="2.182676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.154813"
                                 y3="0.702736"
                                 z3="1.627118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.378096"
                                 y3="0.248243"
                                 z3="0.08496">
                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a23"
                                 x3="0.756828"
                                 y3="0.662001"
                                 z3="1.000606">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.850131"
                                 y3="0.50322"
                                 z3="1.370984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.157938"
                                 y3="0.54477"
                                 z3="0.684156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.213696"
                                 y3="-1.254798"
                                 z3="-2.07381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.812639"
                                 y3="-1.802833"
                                 z3="-1.49989">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.123266"
                                 y3="-2.303291"
                                 z3="-0.054452">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.71421"
                                 y3="-2.844325"
                                 z3="0.530725">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.001531"
                                 y3="-4.220699"
                                 z3="-1.58519">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.413561"
                                 y3="-3.664547"
                                 z3="-2.15392">
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                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.089895"
                                 y3="-0.507702"
                                 z3="-0.045726">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.233007"
                                 y3="-5.963471"
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.297124"
                                 y3="-4.778205"
                                 z3="-0.158391">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.892194"
                                 y3="-5.333878"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.234781"
                                 y3="2.507483"
                                 z3="0.955515">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.43609"
                                 y3="1.52581"
                                 z3="1.366727">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.491002"
                                 y3="3.045218"
                                 z3="1.875864">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.746294"
                                 y3="0.813284"
                                 z3="1.350532">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.680228"
                                 y3="0.949084"
                                 z3="3.246703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.897273"
                                 y3="0.929966"
                                 z3="2.669424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.896011"
                                 y3="0.5240"
                                 z3="1.664872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.470773"
                                 y3="0.88484"
                                 z3="2.049415">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.411557"
                                 y3="0.318948"
                                 z3="-0.358243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 19 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">322.2102999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H19N3O4/c1-2-3-7-14-8-4-5-10-16(14)18(22)20-19-13-6-9-15-11-12-17(25-15)21(23)24/h4-6,8-13,20H,2-3,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,9,16,17,25,8,13,21,15,20,24,23,10,19,12,22,18,6,5,7,1,3,4,2/E:(23,24)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1,24.1/rA:44O1OO1O1NN2NCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4;;s8;s8;s9;s10;s10;s11;s12;s13;s15s16;s1s5s12;s2;s19;s19;s2s7;s6;s20s22;s21s23;s8;s8;s9;s9;s11;s11;s13;s14;s14;s14;s15;s16;s17;s5;s20;s21;s24;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.463471 6.818367 2.184678 3.899351 7.703318 1.097115 3.425444 2.167469 2.716911 8.037027 9.189377 6.673460 9.913094 4.397815 10.290536 5.745197 4.928472 5.590455 4.916911 5.568753 7.405742 6.913357 4.995571 8.719532 7.429754 7.886691 0.000000 6.245055 12.547361 16.079415 14.409859 6.124119 7.488496 14.815870 4.717612 5.585877 3.461607 6.935473 3.929715 2.177612 7.984533 3.431358 1.095572 2.179759 5.435739 12.032508 13.181467 10.626029 13.932224 8.246461 14.322773 9.668181 5.472924 4.683263 5.939884 5.215900 6.903859 7.450874 2.500009 8.938546 8.274997 7.778185 4.334025 0.000000 5.736354 10.980825 14.513917 13.005808 4.937107 6.206491 13.291601 5.483235 6.252088 3.962632 7.760133 3.456868 3.440729 8.716424 2.177597 2.183466 1.095068 4.698349 10.359121 11.429366 8.960983 12.325011 6.743974 12.610322 8.135029 5.976753 5.916313 6.159452 6.090938 8.063003 8.097893 4.344215 9.756037 8.691663 8.652662 2.495343 2.520156 0.000000 3.244701 6.872349 10.443326 8.962504 1.033084 2.101552 9.211077 4.575475 4.528865 3.776772 5.832238 2.532686 4.689537 6.349745 2.597569 4.728987 3.837842 2.114181 6.310291 7.488741 4.910149 8.241763 2.531986 8.602039 3.969784 4.700123 5.612855 3.685523 4.781080 6.675030 5.925533 5.678787 7.361867 5.817648 6.576314 2.289529 5.734260 4.390938 0.000000 9.415753 3.346238 5.163282 5.634068 7.703312 6.662803 4.698247 11.636774 11.055614 11.294889 11.717771 10.095866 12.332598 11.443657 10.096919 12.331225 11.264701 9.040496 2.223555 1.088139 3.010227 3.312826 5.419155 2.255169 4.374546 11.447913 12.735352 9.948722 11.393456 12.813034 11.539035 13.267945 12.092329 10.393973 11.792593 9.335713 13.262908 11.448553 7.665973 0.000000 6.843126 3.413548 6.693341 6.126641 4.934212 4.044026 5.734164 8.938817 8.447624 8.497045 9.282283 7.285797 9.500738 9.188252 7.275590 9.491886 8.447953 6.315952 2.143709 2.847873 1.097434 4.388660 2.727318 4.182481 2.153203 8.822547 10.035633 7.356653 8.760935 10.345153 9.176101 10.449041 9.969771 8.219582 9.506163 6.559583 10.432183 8.687185 4.828644 2.842263 0.000000 10.711639 3.345633 2.805124 4.221478 9.445642 8.199147 2.961041 13.171202 12.600362 13.039194 13.017520 11.883433 14.217271 12.709257 12.068801 14.369451 13.346603 10.627304 3.350549 2.269242 4.744716 2.208219 7.171347 1.086585 5.821316 12.797925 14.260328 11.505395 13.101511 14.121674 12.650435 15.118464 13.177686 11.633472 13.221656 11.328368 15.367688 13.623992 9.651763 2.755463 5.114813 0.000000 4.753048 4.971674 8.544924 7.395890 2.568969 2.141298 7.394638 6.617148 6.278201 6.038925 7.327813 4.813383 7.003411 7.489541 4.808777 7.001042 6.001354 3.992424 4.157474 5.228977 2.723154 6.257860 1.109723 6.426672 2.196840 6.597218 7.700806 5.244764 6.564842 8.320036 7.311156 7.968218 8.402957 6.678753 7.768176 4.190551 7.962122 6.343509 2.325713 5.345657 2.504865 7.443940 0.000000 4.868312 2.599446 6.021967 4.442594 3.953029 2.586868 4.749115 7.484395 7.173787 7.396901 7.723595 6.294949 8.669068 7.859632 6.747944 9.002197 8.135066 4.907168 2.764244 4.171677 2.154387 3.991849 2.168475 4.767087 1.096318 7.022381 8.569873 6.132104 7.846855 8.778820 7.281806 9.542464 8.479241 6.942089 8.503306 6.196513 10.070164 8.652989 4.522390 4.906824 3.126664 5.849297 3.143834 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3806072 0.0597895 0.0549839</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= 271 271 271 271 271 MxSgAt= 44 MxSgA2= 44.</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 17766 NPrTT= 91533 LenC2= 12681 LenP2D= 38713.</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= 288 RedAO= T EigKep= 6.59D-04 NBF= 288</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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= 266 268 269 270 270 MxSgAt= 44 MxSgA2= 44.</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">-1160.18486113608</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.28171070789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096849571804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.85291430709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.428796400795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.56249379340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.709579486303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.58493010897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022436315573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.56237176354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.022558345426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.75805616439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.195684400846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.77551124120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017455076817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.80797454030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032463299091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.81133741849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003362878199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.81193741696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000599998468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.81200857854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071161580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.81201468208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006103542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.81180654912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000208132963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.81179413740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012411725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.81180850905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014371656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.81180896304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000453990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.81180900433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.81180903724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.81180903923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.81180904039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.81180904052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.81180904054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-1160.81180904</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.157248246382e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.596441530010e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.334123545272e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=878306678.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      271502 IEndB=      271502 NGot=  2818572288 MDV=  1952334251</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1952334251 LenY=  1952250866</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41616 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.96365637e+00 -1.39319758e+00 3.75360391e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009640223 0.007736820 -0.023781204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017088897 0.011122192 -0.031352876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041775107 -0.009491144 0.021044443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029365505 0.011216230 -0.029230293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008889331 0.003921964 -0.005810032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000331312 0.006274563 -0.017586800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007223653 0.003244075 -0.012352530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002713929 0.003187204 -0.001995125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001696316 -0.006044050 -0.007151451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002124341 -0.027699044 -0.018362070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001864337 0.000471643 0.004191844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004711180 0.006178809 0.020709810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012696561 0.002713254 0.006409376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002098210 -0.005618341 -0.001056994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001970792 0.012761350 0.005746177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012477224 -0.001493118 0.005730244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003976951 0.010894971 0.005022460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006436208 0.001425209 -0.008229488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.055163842 -0.004141004 0.023949061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024622301 -0.008207149 0.019699905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022418443 -0.004331670 0.008602828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014661024 -0.001940771 0.003289406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047710612 -0.007180487 0.006525082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022215250 -0.005459980 0.012575596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.052308924 0.007516131 -0.009405221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006677014 0.001480967 -0.002767234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004399699 -0.004436824 -0.000658934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006515406 0.004522717 0.003280472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004865028 -0.001481677 0.005223793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006056671 -0.002386380 -0.004680445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003018180 0.003114892 -0.006497569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001679795 -0.006031222 -0.002641529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003691277 -0.006763563 -0.001188677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005952193 0.002651591 0.003869087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003512089 -0.002932018 0.006021943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004259544 0.004456458 -0.000496441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006263268 0.000383107 0.002642531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002205717 0.005371735 0.002614081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010693635 -0.002781801 0.012030226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001516802 -0.000878864 0.003183523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001018810 -0.001962855 0.005853622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004579700 -0.000199789 -0.000312070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000035043 -0.001260533 0.004111332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002175096 0.002076400 -0.006769856</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055163842</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012947886</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.84699845738</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.84711991270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121455326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.84710365548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016257227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.84709327382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010381657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.84710440931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011135493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.84710461252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000203203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.84710477140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000158881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.84710486907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000097676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.84710487239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.84710487289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.84710487297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.84710487295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</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">-1160.84710487</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.155424515489e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.491481692009e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.283096881499e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=878306678.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      271502 IEndB=      271502 NGot=  2818572288 MDV=  1952334251</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1952334251 LenY=  1952250866</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41616 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="288">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288</array>
                     <array dataType="xsd:string" dictRef="x:label" size="288">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="288">-18.867248 -18.795076 -18.792736 -18.757457 -14.212309 -14.086900 -14.068694 -10.026703 -10.024671 -10.008019 -9.968064 -9.956412 -9.950370 -9.949003 -9.944699 -9.937160 -9.934892 -9.930996 -9.926156 -9.924928 -9.919932 -9.896398 -9.894030 -9.889227 -9.879826 -1.106686 -1.058924 -0.986795 -0.947238 -0.942501 -0.811676 -0.795674 -0.781678 -0.777449 -0.739523 -0.730884 -0.705819 -0.697425 -0.670746 -0.646428 -0.619626 -0.589934 -0.579415 -0.575824 -0.566033 -0.553410 -0.535657 -0.525882 -0.516993 -0.513386 -0.491994 -0.482483 -0.476990 -0.448217 -0.442291 -0.440529 -0.438841 -0.431816 -0.421451 -0.412949 -0.409394 -0.407497 -0.400129 -0.393003 -0.386168 -0.380618 -0.376111 -0.367657 -0.357691 -0.354891 -0.354118 -0.339095 -0.338610 -0.328704 -0.317600 -0.307419 -0.303420 -0.293248 -0.291526 -0.283115 -0.278600 -0.260438 -0.258988 -0.257924 -0.252762 -0.246823 -0.233781 -0.233724 -0.219900 -0.209933 -0.145327 -0.110035 -0.078242 -0.055855 -0.041575 -0.014674 -0.005945 0.018432 0.029837 0.037651 0.069977 0.071885 0.077494 0.086277 0.087894 0.090115 0.096073 0.102659 0.105878 0.114297 0.117450 0.120095 0.121896 0.125160 0.130100 0.139000 0.145145 0.151917 0.155257 0.160365 0.165944 0.169494 0.176533 0.180789 0.185385 0.193002 0.196158 0.203579 0.208638 0.212136 0.222615 0.228508 0.231271 0.234252 0.236164 0.250989 0.254330 0.258207 0.260882 0.264758 0.267425 0.273945 0.274735 0.277158 0.288699 0.291906 0.294561 0.296614 0.301132 0.303609 0.312925 0.315391 0.322740 0.331845 0.336528 0.341881 0.343001 0.349134 0.356360 0.362062 0.364961 0.369388 0.371533 0.373800 0.375851 0.382604 0.384907 0.387428 0.394001 0.400157 0.406717 0.408248 0.421087 0.423188 0.430224 0.433564 0.442237 0.448817 0.453849 0.468208 0.468568 0.474061 0.477329 0.499819 0.515492 0.519552 0.527119 0.538380 0.543016 0.554158 0.557239 0.563509 0.570418 0.578137 0.583685 0.599907 0.610007 0.619606 0.625595 0.636410 0.639753 0.650423 0.653967 0.665521 0.671438 0.712213 0.721705 0.725173 0.739045 0.747212 0.750120 0.766059 0.768324 0.791771 0.811282 0.830513 0.838224 0.841622 0.860562 0.876064 0.879982 0.897185 0.910144 0.920763 0.922804 0.931253 0.941088 0.949072 0.964985 0.979637 0.987837 1.011324 1.030337 1.044160 1.053988 1.063505 1.069131 1.090219 1.093475 1.107480 1.115761 1.135845 1.146836 1.149513 1.172334 1.178073 1.195766 1.205912 1.244519 1.261436 1.283051 1.320679 1.327674 1.338410 1.362494 1.367809 1.437609 1.481962 1.494419 1.563328 1.704168 1.718934 1.734302 22.254430 22.305253 22.390373 22.441509 22.492500 22.515960 22.534806 22.560215 22.568904 22.593533 22.623218 22.659038 22.671693 22.677537 22.684367 22.686530 22.717472 22.771187 31.338140 31.396704 31.501365 41.453681 41.478445 41.550753 41.551587</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="288">29.115346 29.117019 29.117329 29.116767 22.046901 22.044897 22.046810 15.954942 15.955929 15.955601 15.954556 15.954908 15.954415 15.954611 15.955056 15.953137 15.955026 15.954531 15.955655 15.955769 15.954390 15.956187 15.958226 15.958802 15.957673 2.449795 2.514894 2.225522 2.803234 2.448170 1.804660 1.613305 1.951897 1.816545 1.829738 1.416675 1.678831 1.482960 1.870291 1.500231 1.812238 1.635502 1.777882 1.528339 1.555898 1.611684 1.510944 1.530561 1.239718 1.347221 2.211281 1.540852 1.604022 1.520858 1.626879 1.402225 1.964000 1.433088 1.668576 1.218614 1.185958 1.703232 1.422028 1.577399 1.206246 1.225417 1.790079 1.621723 1.204884 1.948817 1.326069 1.238526 1.366609 1.318900 1.237609 1.460330 1.150651 1.286017 1.576444 1.303310 1.055716 2.085806 1.821669 1.945317 2.417335 1.340990 1.343211 2.514752 2.360430 1.725170 2.243734 1.979100 1.749207 1.418282 1.909730 2.045587 1.872085 1.514915 1.895128 2.148252 2.133688 2.062554 1.484990 1.281441 1.876935 1.219695 1.117034 1.773391 2.280509 1.151917 1.401669 1.124217 1.556250 1.349572 1.235020 1.275233 1.890619 1.458732 1.867297 1.335228 1.367465 1.391420 1.055358 1.655420 1.141670 1.314957 1.159246 1.438117 1.507744 1.290053 2.215970 1.581004 1.252601 1.260188 1.599493 1.849858 1.412538 1.483102 1.376536 1.706605 1.444603 2.083842 1.522312 1.321191 1.482435 1.536533 1.560712 1.470508 1.404681 1.938528 1.854003 1.441902 1.692020 1.680642 1.509281 1.827799 1.522537 1.583303 1.592926 1.877581 1.877923 1.891085 1.815612 1.775800 1.754993 1.749570 1.786426 1.918356 2.064835 1.930321 2.048681 2.646193 1.958100 1.833082 1.850554 1.927781 1.809804 2.514893 2.011935 2.380964 2.588868 2.668197 2.453651 2.275645 2.155607 2.306401 2.060998 2.464092 2.102790 2.345621 2.413076 2.453343 1.932105 2.159194 2.469693 2.476460 3.036045 2.357569 2.279317 2.024888 2.252406 2.506492 2.212945 2.233396 2.313470 2.244152 2.502935 2.370231 2.652592 2.295523 2.306717 2.523194 2.474044 2.645364 2.597761 2.624935 2.711033 2.719228 2.669839 2.833262 2.862727 2.764802 2.803852 2.930200 2.972428 2.843716 2.847783 2.975306 2.859966 2.754589 2.930364 2.983787 2.526419 2.621813 2.863062 2.765549 2.731717 3.002233 2.584698 2.721106 2.745864 2.858629 2.683629 2.929736 2.637480 2.754591 2.647629 2.554625 3.009135 2.813758 2.841892 3.493605 3.098113 2.784982 3.318934 3.137360 2.812520 3.192775 3.576811 4.919214 5.412785 5.161309 5.349113 57.407381 57.410143 57.405430 57.407693 57.408335 57.402883 57.414358 57.404856 57.402532 57.393326 57.403073 57.395910 57.376183 57.401052 57.388897 57.386011 57.389212 57.384155 80.066860 80.095685 80.045233 105.851928 105.843802 105.841113 105.841465</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.155424515489D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9801.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 16:51:43 2017</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="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.181003 -0.177204 -0.212800 -0.199559 -0.373833 0.124740 0.059132 -0.588523 -0.363697 0.380449 -0.358372 0.135271 -0.428958 -0.701603 -0.381464 -0.242871 -0.241570 0.075902 0.427432 -0.374776 -0.318745 0.250763 -0.296451 -0.331542 -0.181741 0.243959 0.218428 0.180785 0.215004 0.204582 0.214411 0.255077 0.225187 0.205386 0.212465 0.257240 0.236380 0.238245 0.289863 0.275028 0.238919 0.295031 0.192238 0.302789</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.197929 -0.225805 -0.221822 -0.198688 -0.407781 0.077463 0.048349 -0.570736 -0.362118 0.409551 -0.340858 0.107059 -0.429759 -0.698816 -0.386241 -0.226621 -0.249142 0.130618 0.409507 -0.358852 -0.336777 0.271451 -0.276198 -0.303544 -0.150698 0.264221 0.202503 0.208828 0.198832 0.191824 0.210899 0.242366 0.219134 0.213954 0.206916 0.250375 0.233451 0.235210 0.302587 0.268607 0.238845 0.294480 0.210362 0.294992</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">-2.26928979e+00 7.52774987e-01 3.84072893e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.7680 1.9134 9.7622</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">11.4991</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-161.1337 -141.1662 -146.8143</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.7056 26.4594 8.4042</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.4290 8.5385 2.8904 6.7056 26.4594 8.4042</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-484.0792 70.5993 18.0797 -19.6361 66.6816 247.1237 9.0359 39.4280 -9.0342 -19.6601</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-22495.1967 -2766.7458 -1262.9423 -405.8534 1318.8560 -770.3225 -371.1166 13.4985 -382.0477 -3776.8518 -3741.4889 -652.6677 29.7795 -121.6919 -192.7230</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">-1160.8471049</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.908E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.175E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-8.4971617,6.348196,2.1489657,4.9854495,19.6718977,6.2483466</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H19N3O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.2692898 0.752775 3.8407289</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.24208804"
                        y3="0.01878599"
                        z3="-1.75608125">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000035457 -0.000013611 -0.000079699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000088231 -0.000029070 -0.000101098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000007958 -0.000004388 0.000007205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000018591 -0.000010942 -0.000017905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000019546 0.000008180 -0.000026279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000053530 0.000016554 0.000050167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000072323 0.000018892 -0.000044312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000003514 -0.000037543 -0.000010944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000017703 0.000017517 -0.000015505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000007737 0.000019825 0.000011033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001362 -0.000005993 -0.000002549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000049078 -0.000015130 -0.000038784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000001590 -0.000015425 0.000001583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003636 0.000001509 -0.000007953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003383 0.000010343 0.000016321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000017160 0.000004001 0.000007559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000008494 -0.000000087 0.000002808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000038544 0.000027391 0.000115088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000029129 0.000023754 0.000127630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000025056 -0.000002645 -0.000002599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000006424 0.000002227 -0.000029954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000153591 0.000016460 0.000056970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000058954 -0.000072913 -0.000060307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000067298 -0.000006797 -0.000015489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000009642 0.000028791 -0.000000792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000004511 0.000003522 -0.000000405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000012736 0.000007116 -0.000002272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000011870 0.000006967 0.000005345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002345 -0.000009254 0.000007103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000005267 -0.000002322 -0.000005233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000003192 0.000004890 -0.000007939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000003705 -0.000003531 -0.000002318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000749 -0.000004871 -0.000009942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000008038 0.000002432 -0.000003556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000003254 -0.000004922 0.000004955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000004271 0.000003466 0.000005487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000005251 -0.000003908 0.000005603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000002238 0.000004409 0.000007378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000002478 0.000000543 0.000011476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000013396 -0.000001375 0.000008314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000003148 -0.000002398 0.000009348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000002838 0.000002183 0.000012989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000012595 0.000018430 0.000016787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000007494 -0.000002280 -0.000005316</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.98009289"
                        y3="0.29443392"
                        z3="0.04068526"/>
                  <atom elementType="O"
                        id="a3"
                        x3="8.38293099"
                        y3="-0.07028353"
                        z3="-1.03298891"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.40995073"
                        y3="-0.24332458"
                        z3="-2.21117135"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.46091559"
                        y3="0.61904069"
                        z3="0.3768329"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.13914687"
                        y3="0.49892982"
                        z3="0.03342122"/>
                  <atom elementType="N"
                        id="a7"
                        x3="7.08443683"
                        y3="-0.0385977"
                        z3="-1.12664939"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.812042"
                        y3="-1.46346178"
                        z3="-1.16990145"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.13148559"
                        y3="-2.62230999"
                        z3="-0.38675592"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.96743021"
                        y3="-0.1953215"
                        z3="-0.34387162"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.99591251"
                        y3="-3.90221635"
                        z3="-1.24143055"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.86539044"
                        y3="0.66155388"
                        z3="-0.02820163"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.23879056"
                        y3="0.14419446"
                        z3="0.18367792"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.3173517"
                        y3="-5.06051972"
                        z3="-0.47962327"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.06966354"
                        y3="1.82001983"
                        z3="0.7710503"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.43679285"
                        y3="1.2909391"
                        z3="0.98395043"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.34667266"
                        y3="2.14023915"
                        z3="1.27640046"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.48978846"
                        y3="0.39662285"
                        z3="-0.58424641"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.56009631"
                        y3="0.59162304"
                        z3="1.35945059"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.69550791"
                        y3="0.72179894"
                        z3="2.18267608"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.15481284"
                        y3="0.70273589"
                        z3="1.62711838"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.37809614"
                        y3="0.24824305"
                        z3="0.08496007"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.75682808"
                        y3="0.66200074"
                        z3="1.00060583"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.85013092"
                        y3="0.50322035"
                        z3="1.37098445"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.15793793"
                        y3="0.54477032"
                        z3="0.68415573"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.21369646"
                        y3="-1.2547984"
                        z3="-2.07380955"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.81263938"
                        y3="-1.80283308"
                        z3="-1.49988955"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.1232657"
                        y3="-2.30329126"
                        z3="-0.05445227"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.71421049"
                        y3="-2.84432536"
                        z3="0.53072496"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.00153141"
                        y3="-4.22069898"
                        z3="-1.58519036"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.41356073"
                        y3="-3.6645475"
                        z3="-2.15392029"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.08989546"
                        y3="-0.5077016"
                        z3="-0.04572572"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.233007"
                        y3="-5.96347147"
                        z3="-1.11165014"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.29712427"
                        y3="-4.77820544"
                        z3="-0.1583915"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.89219439"
                        y3="-5.33387793"
                        z3="0.42564716"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.23478099"
                        y3="2.50748282"
                        z3="0.95551459"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.43609031"
                        y3="1.52581049"
                        z3="1.36672691"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.49100206"
                        y3="3.04521757"
                        z3="1.87586441"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.74629386"
                        y3="0.81328438"
                        z3="1.35053236"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.68022837"
                        y3="0.9490838"
                        z3="3.24670325"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.89727255"
                        y3="0.92996636"
                        z3="2.66942391"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.89601078"
                        y3="0.5240004"
                        z3="1.66487234"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.47077287"
                        y3="0.88483995"
                        z3="2.04941463"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.41155741"
                        y3="0.31894835"
                        z3="-0.358243"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">322.2102999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H19N3O4/c1-2-3-7-14-8-4-5-10-16(14)18(22)20-19-13-6-9-15-11-12-17(25-15)21(23)24/h4-6,8-13,20H,2-3,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,9,16,17,25,8,13,21,15,20,24,23,10,19,12,22,18,6,5,7,1,3,4,2/E:(23,24)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1,24.1/rA:44O1OO1O1NN2NCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4;;s8;s8;s9;s10;s10;s11;s12;s13;s15s16;s1s5s12;s2;s19;s19;s2s7;s6;s20s22;s21s23;s8;s8;s9;s9;s11;s11;s13;s14;s14;s14;s15;s16;s17;s5;s20;s21;s24;s23;s25;/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-KIMIK2098</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000151572</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-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H19N3O4)]</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="-2.24209"
                        y3="0.01879"
                        z3="-1.75608"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.98009"
                        y3="0.29443"
                        z3="0.04069"/>
                  <atom elementType="O"
                        id="a3"
                        x3="8.38293"
                        y3="-0.07028"
                        z3="-1.03299"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.40995"
                        y3="-0.24333"
                        z3="-2.21117"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.46092"
                        y3="0.61904"
                        z3="0.37683"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.13915"
                        y3="0.49893"
                        z3="0.03342"/>
                  <atom elementType="N"
                        id="a7"
                        x3="7.08444"
                        y3="-0.0386"
                        z3="-1.12665"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.81204"
                        y3="-1.46346"
                        z3="-1.1699"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.13149"
                        y3="-2.62231"
                        z3="-0.38676"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.96743"
                        y3="-0.19532"
                        z3="-0.34387"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.99591"
                        y3="-3.90222"
                        z3="-1.24143"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.86539"
                        y3="0.66155"
                        z3="-0.0282"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.23879"
                        y3="0.14419"
                        z3="0.18368"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.31735"
                        y3="-5.06052"
                        z3="-0.47962"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.06966"
                        y3="1.82002"
                        z3="0.77105"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.43679"
                        y3="1.29094"
                        z3="0.98395"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.34667"
                        y3="2.14024"
                        z3="1.2764"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.48979"
                        y3="0.39662"
                        z3="-0.58425"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.5601"
                        y3="0.59162"
                        z3="1.35945"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.69551"
                        y3="0.7218"
                        z3="2.18268"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.15481"
                        y3="0.70274"
                        z3="1.62712"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.3781"
                        y3="0.24824"
                        z3="0.08496"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.75683"
                        y3="0.6620"
                        z3="1.00061"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.85013"
                        y3="0.50322"
                        z3="1.37098"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.15794"
                        y3="0.54477"
                        z3="0.68416"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.2137"
                        y3="-1.2548"
                        z3="-2.07381"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.81264"
                        y3="-1.80283"
                        z3="-1.49989"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.12327"
                        y3="-2.30329"
                        z3="-0.05445"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.71421"
                        y3="-2.84433"
                        z3="0.53073"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.00153"
                        y3="-4.2207"
                        z3="-1.58519"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.41356"
                        y3="-3.66455"
                        z3="-2.15392"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.0899"
                        y3="-0.5077"
                        z3="-0.04573"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.23301"
                        y3="-5.96347"
                        z3="-1.11165"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.29712"
                        y3="-4.7782"
                        z3="-0.15839"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.89219"
                        y3="-5.33388"
                        z3="0.42565"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.23478"
                        y3="2.50748"
                        z3="0.95552"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.43609"
                        y3="1.52581"
                        z3="1.36673"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.4910"
                        y3="3.04522"
                        z3="1.87586"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.74629"
                        y3="0.81328"
                        z3="1.35053"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.68023"
                        y3="0.94908"
                        z3="3.2467"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.89727"
                        y3="0.92997"
                        z3="2.66942"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.89601"
                        y3="0.5240"
                        z3="1.66487"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.47077"
                        y3="0.88484"
                        z3="2.04942"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.41156"
                        y3="0.31895"
                        z3="-0.35824"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
               </bondArray>
               <formula concise="C 18 H 19 N 3 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">322.2102999999998</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/C18H19N3O4/c1-2-3-7-14-8-4-5-10-16(14)18(22)20-19-13-6-9-15-11-12-17(25-15)21(23)24/h4-6,8-13,20H,2-3,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,9,16,17,25,8,13,21,15,20,24,23,10,19,12,22,18,6,5,7,1,3,4,2/E:(23,24)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1,24.1/rA:44O1OO1O1NN2NCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4;;s8;s8;s9;s10;s10;s11;s12;s13;s15s16;s1s5s12;s2;s19;s19;s2s7;s6;s20s22;s21s23;s8;s8;s9;s9;s11;s11;s13;s14;s14;s14;s15;s16;s17;s5;s20;s21;s24;s23;s25;/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-12470.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=000151572-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000151572</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000181 0.000045 0.117029 0.025895</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.189452e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1892.1132127064</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">676</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">90</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">90</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.242088"
                                 y3="0.018786"
                                 z3="-1.756081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.980093"
                                 y3="0.294434"
                                 z3="0.040685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="8.382931"
                                 y3="-0.070284"
                                 z3="-1.032989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.409951"
                                 y3="-0.243325"
                                 z3="-2.211171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.460916"
                                 y3="0.619041"
                                 z3="0.376833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.139147"
                                 y3="0.49893"
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                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
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                           <bond atomRefs2="a20 a40" order="S"/>
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                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 19 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">322.2102999999998</scalar>
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                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H19N3O4/c1-2-3-7-14-8-4-5-10-16(14)18(22)20-19-13-6-9-15-11-12-17(25-15)21(23)24/h4-6,8-13,20H,2-3,7H2,1H3">
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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11.265685 6.977489 7.255741 11.897647 4.769363 3.534981 6.072006 2.201736 6.742753 6.929371 1.105393 8.051539 8.202576 8.708644 6.425054 10.478934 11.630297 9.630338 11.506110 8.017312 12.233202 8.639700 4.905008 4.910819 3.811381 3.823667 2.527681 2.530608 6.765885 0.000000 5.056359 8.872947 11.704402 10.029566 5.487802 5.704543 10.555334 4.281996 2.839880 5.307331 2.196865 5.662807 6.315359 1.106235 6.895095 7.434804 7.695664 5.195894 8.840835 9.980621 7.934253 10.029150 6.345529 10.672615 6.992248 4.444826 4.797010 2.611228 3.171290 3.108116 2.543384 6.420323 1.785899 0.000000 6.011140 10.513970 13.435466 11.789857 6.430454 6.947003 12.285603 4.286259 2.840750 5.305946 2.199901 6.012645 5.964423 1.106653 7.164430 7.118630 7.661704 5.985421 10.364592 11.475295 9.356524 11.694229 7.608847 12.262256 8.439753 4.794741 4.456914 3.163258 2.623857 2.552109 3.109650 5.808568 1.787232 1.787210 0.000000 3.812060 8.556790 12.065250 10.517400 2.654747 3.803616 10.830706 4.772164 5.377783 3.463471 6.818367 2.184679 3.899352 7.703318 1.097115 3.425444 2.167469 2.716912 8.037026 9.189377 6.673460 9.913094 4.397815 10.290536 5.745198 4.928473 5.590455 4.916911 5.568753 7.405742 6.913357 4.995571 8.719532 7.429753 7.886691 0.000000 6.245055 12.547361 16.079415 14.409859 6.124118 7.488495 14.815870 4.717611 5.585876 3.461607 6.935472 3.929715 2.177612 7.984532 3.431358 1.095572 2.179758 5.435739 12.032508 13.181467 10.626028 13.932223 8.246461 14.322773 9.668181 5.472924 4.683263 5.939883 5.215900 6.903858 7.450872 2.500009 8.938545 8.274996 7.778184 4.334025 0.000000 5.736354 10.980825 14.513917 13.005808 4.937107 6.206491 13.291602 5.483235 6.252088 3.962632 7.760133 3.456868 3.440730 8.716425 2.177596 2.183467 1.095068 4.698349 10.359121 11.429366 8.960983 12.325011 6.743974 12.610322 8.135029 5.976753 5.916313 6.159451 6.090938 8.063004 8.097893 4.344215 9.756037 8.691663 8.652662 2.495343 2.520156 0.000000 3.244701 6.872349 10.443326 8.962504 1.033083 2.101552 9.211077 4.575474 4.528865 3.776772 5.832238 2.532686 4.689537 6.349745 2.597569 4.728987 3.837842 2.114180 6.310291 7.488742 4.910150 8.241763 2.531986 8.602039 3.969784 4.700123 5.612854 3.685522 4.781079 6.675029 5.925532 5.678786 7.361866 5.817647 6.576314 2.289529 5.734260 4.390939 0.000000 9.415752 3.346238 5.163282 5.634068 7.703312 6.662803 4.698247 11.636774 11.055614 11.294889 11.717771 10.095865 12.332598 11.443657 10.096919 12.331225 11.264701 9.040495 2.223554 1.088139 3.010227 3.312826 5.419155 2.255170 4.374545 11.447912 12.735352 9.948722 11.393456 12.813033 11.539035 13.267945 12.092329 10.393972 11.792592 9.335713 13.262908 11.448553 7.665973 0.000000 6.843126 3.413548 6.693340 6.126641 4.934213 4.044026 5.734163 8.938817 8.447624 8.497045 9.282283 7.285797 9.500739 9.188252 7.275591 9.491887 8.447954 6.315952 2.143708 2.847872 1.097434 4.388659 2.727318 4.182481 2.153203 8.822547 10.035633 7.356653 8.760935 10.345153 9.176101 10.449041 9.969771 8.219581 9.506163 6.559583 10.432183 8.687185 4.828644 2.842262 0.000000 10.711639 3.345633 2.805124 4.221477 9.445642 8.199148 2.961040 13.171202 12.600362 13.039194 13.017521 11.883433 14.217272 12.709258 12.068801 14.369451 13.346603 10.627303 3.350550 2.269242 4.744716 2.208219 7.171348 1.086585 5.821316 12.797924 14.260328 11.505395 13.101510 14.121673 12.650435 15.118463 13.177686 11.633472 13.221656 11.328368 15.367688 13.623993 9.651764 2.755464 5.114813 0.000000 4.753048 4.971674 8.544924 7.395890 2.568969 2.141299 7.394638 6.617148 6.278202 6.038926 7.327814 4.813383 7.003412 7.489541 4.808778 7.001043 6.001355 3.992424 4.157474 5.228977 2.723154 6.257859 1.109723 6.426672 2.196840 6.597218 7.700806 5.244764 6.564841 8.320036 7.311156 7.968217 8.402957 6.678753 7.768176 4.190551 7.962122 6.343510 2.325714 5.345657 2.504865 7.443940 0.000000 4.868312 2.599446 6.021967 4.442595 3.953029 2.586868 4.749115 7.484394 7.173787 7.396900 7.723595 6.294948 8.669068 7.859632 6.747944 9.002197 8.135066 4.907168 2.764244 4.171677 2.154386 3.991849 2.168475 4.767087 1.096318 7.022380 8.569872 6.132103 7.846854 8.778819 7.281805 9.542463 8.479240 6.942088 8.503305 6.196513 10.070163 8.652989 4.522389 4.906824 3.126664 5.849297 3.143834 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H19N3O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.339429"
                                 y3="0.434912"
                                 z3="-1.739832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.90892"
                                 y3="-0.03113"
                                 z3="-0.094085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-8.254083"
                                 y3="1.036925"
                                 z3="-0.825007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.255273"
                                 y3="1.554213"
                                 z3="-1.848666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.479035"
                                 y3="-0.979038"
                                 z3="-0.072401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.176776"
                                 y3="-0.615866"
                                 z3="-0.29969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-6.961029"
                                 y3="0.947076"
                                 z3="-0.950709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.010705"
                                 y3="1.299295"
                                 z3="-0.616239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.413294"
                                 y3="2.0449"
                                 z3="0.611186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.05059"
                                 y3="-0.210849"
                                 z3="-0.435889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.394554"
                                 y3="3.576608"
                                 z3="0.409872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.878381"
                                 y3="-1.029011"
                                 z3="-0.505984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.282068"
                                 y3="-0.847325"
                                 z3="-0.13874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.799424"
                                 y3="4.330962"
                                 z3="1.61786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.976229"
                                 y3="-2.433141"
                                 z3="-0.302463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.374591"
                                 y3="-2.240924"
                                 z3="0.070987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.215237"
                                 y3="-3.043033"
                                 z3="-0.016875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.537464"
                                 y3="-0.438454"
                                 z3="-0.859305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.534996"
                                 y3="-0.910672"
                                 z3="0.950161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.690019"
                                 y3="-1.299642"
                                 z3="1.656157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.147588"
                                 y3="-1.239061"
                                 z3="1.111627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.299205"
                                 y3="0.101303"
                                 z3="-0.004216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.744527"
                                 y3="-1.116572"
                                 z3="0.515973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.810403"
                                 y3="-0.655494"
                                 z3="1.04822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.126516"
                                 y3="-0.761567"
                                 z3="0.313314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.411823"
                                 y3="1.557891"
                                 z3="-1.506789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.040422"
                                 y3="1.668923"
                                 z3="-0.784514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.377579"
                                 y3="1.693059"
                                 z3="0.790655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.997466"
                                 y3="1.793507"
                                 z3="1.520127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.427813"
                                 y3="3.933218"
                                 z3="0.219938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.809415"
                                 y3="3.811774"
                                 z3="-0.501482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.186343"
                                 y3="-0.230618"
                                 z3="-0.07603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.797922"
                                 y3="5.423457"
                                 z3="1.449498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.754867"
                                 y3="4.017773"
                                 z3="1.803793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.380061"
                                 y3="4.131489"
                                 z3="2.538594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.085968"
                                 y3="-3.063161"
                                 z3="-0.421511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.345614"
                                 y3="-2.698553"
                                 z3="0.290001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.276871"
                                 y3="-4.127754"
                                 z3="0.120082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.732503"
                                 y3="-1.603959"
                                 z3="0.710215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.70982"
                                 y3="-1.972508"
                                 z3="2.511087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.925597"
                                 y3="-1.921483"
                                 z3="1.941917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.859064"
                                 y3="-0.720696"
                                 z3="1.325214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.493866"
                                 y3="-1.800185"
                                 z3="1.353425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.344712"
                                 y3="-0.080674"
                                 z3="-0.517763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 19 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">322.2102999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H19N3O4/c1-2-3-7-14-8-4-5-10-16(14)18(22)20-19-13-6-9-15-11-12-17(25-15)21(23)24/h4-6,8-13,20H,2-3,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,9,16,17,25,8,13,21,15,20,24,23,10,19,12,22,18,6,5,7,1,3,4,2/E:(23,24)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1,24.1/rA:44O1OO1O1NN2NCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4;;s8;s8;s9;s10;s10;s11;s12;s13;s15s16;s1s5s12;s2;s19;s19;s2s7;s6;s20s22;s21s23;s8;s8;s9;s9;s11;s11;s13;s14;s14;s14;s15;s16;s17;s5;s20;s21;s24;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3806073 0.0597895 0.0549839</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= 17766 NPrTT= 91533 LenC2= 12681 LenP2D= 38713.</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= 288 RedAO= T EigKep= 6.59D-04 NBF= 288</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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= 269 270 270 270 270 MxSgAt= 44 MxSgA2= 44.</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">-1160.22998688952</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.30950786385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079520974333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.94424319046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.365264673396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.49638389952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.552140709063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.06759117277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.428792726754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.75510454180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.687513369033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.80636943948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051264897677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.83598830749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029618868012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.84522529198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009236984497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.84679666489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001571372904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.84697376370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000177098813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.84703671930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062955598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.84703924140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002522105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.84705412794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014886531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.84704086461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013263327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.84705571588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014851269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.84705618124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000465359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.84705623970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.84705634622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.84705636355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.84705636422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.84705636443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.84705636450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</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">-1160.84705636</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.155424763011e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.491482080301e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.283097048219e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=878307154.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      271978 IEndB=      271978 NGot=  2818572288 MDV=  1952333775</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1952333775 LenY=  1952250390</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41616 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 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=11111111111111111111111111111111111111111111</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= 2818571556 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=878048376.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 3.61D+03 5.33D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 2.05D+03 1.32D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 6.32D+00 1.87D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 4.26D-03 7.56D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 8.55D-07 6.38D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 1.10D-10 1.25D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 1.31D-14 1.02D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.68D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 639 with 135 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 339.70 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">623.928 -41.156 224.402 -16.860 -43.115 170.782</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1309.440 -73.028 429.760 -80.616 -162.599 376.529</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">PT3229.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 16:58:42 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-18.86725 -18.79507 -18.79274 -18.75745 -14.21231 -14.08690 -14.06869 -10.02670 -10.02467 -10.00802 -9.96806 -9.95641 -9.95036 -9.94900 -9.94469 -9.93716 -9.93489 -9.93100 -9.92615 -9.92493 -9.91993 -9.89639 -9.89403 -9.88923 -9.87982 -1.10669 -1.05892 -0.98679 -0.94724 -0.94250 -0.81167 -0.79567 -0.78168 -0.77745 -0.73952 -0.73088 -0.70582 -0.69742 -0.67075 -0.64643 -0.61962 -0.58993 -0.57941 -0.57582 -0.56603 -0.55341 -0.53566 -0.52588 -0.51699 -0.51339 -0.49199 -0.48248 -0.47699 -0.44821 -0.44229 -0.44053 -0.43884 -0.43181 -0.42145 -0.41295 -0.40939 -0.40750 -0.40013 -0.39300 -0.38617 -0.38062 -0.37611 -0.36766 -0.35769 -0.35489 -0.35412 -0.33910 -0.33861 -0.32870 -0.31760 -0.30742 -0.30342 -0.29325 -0.29153 -0.28312 -0.27860 -0.26044 -0.25899 -0.25792 -0.25276 -0.24683 -0.23378 -0.23372 -0.21990 -0.20993</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="198">-0.14533 -0.11003 -0.07824 -0.05585 -0.04158 -0.01467 -0.00595 0.01842 0.02984 0.03765 0.06998 0.07189 0.07749 0.08628 0.08789 0.09012 0.09607 0.10266 0.10588 0.11430 0.11745 0.12010 0.12190 0.12516 0.13011 0.13901 0.14514 0.15192 0.15526 0.16036 0.16595 0.16949 0.17653 0.18079 0.18539 0.19301 0.19616 0.20358 0.20864 0.21213 0.22261 0.22850 0.23127 0.23424 0.23617 0.25099 0.25432 0.25820 0.26088 0.26474 0.26743 0.27393 0.27472 0.27716 0.28870 0.29189 0.29457 0.29658 0.30113 0.30361 0.31293 0.31538 0.32274 0.33185 0.33649 0.34188 0.34297 0.34913 0.35635 0.36205 0.36495 0.36937 0.37152 0.37380 0.37584 0.38261 0.38491 0.38742 0.39399 0.40015 0.40673 0.40825 0.42110 0.42319 0.43024 0.43354 0.44223 0.44882 0.45384 0.46822 0.46857 0.47406 0.47732 0.49983 0.51550 0.51956 0.52713 0.53839 0.54302 0.55415 0.55724 0.56351 0.57042 0.57812 0.58368 0.59991 0.61001 0.61959 0.62560 0.63640 0.63975 0.65043 0.65396 0.66552 0.67143 0.71226 0.72172 0.72517 0.73903 0.74719 0.75012 0.76605 0.76833 0.79177 0.81128 0.83051 0.83821 0.84161 0.86056 0.87605 0.87997 0.89716 0.91014 0.92077 0.92281 0.93125 0.94109 0.94908 0.96499 0.97963 0.98781 1.01132 1.03034 1.04414 1.05397 1.06351 1.06913 1.09021 1.09348 1.10748 1.11577 1.13584 1.14681 1.14951 1.17233 1.17812 1.19576 1.20591 1.24450 1.26142 1.28302 1.32066 1.32767 1.33842 1.36249 1.36779 1.43760 1.48196 1.49442 1.56335 1.70416 1.71898 1.73432 22.25443 22.30526 22.39038 22.44151 22.49250 22.51596 22.53481 22.56022 22.56891 22.59354 22.62322 22.65904 22.67170 22.67754 22.68437 22.68653 22.71748 22.77119 31.33814 31.39671 31.50137 41.45368 41.47844 41.55076 41.55159</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">-0.197922 -0.225794 -0.221827 -0.198678 -0.407720 0.077455 0.048352 -0.570654 -0.362132 0.409687 -0.340802 0.106951 -0.429705 -0.698817 -0.386177 -0.226667 -0.249105 0.130527 0.409557 -0.358872 -0.336834 0.271416 -0.276212 -0.303542 -0.150727 0.264153 0.202493 0.208807 0.198806 0.191814 0.210885 0.242341 0.219135 0.213951 0.206909 0.250355 0.233468 0.235189 0.302557 0.268622 0.238867 0.294482 0.210378 0.295031</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O O N N N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.197922 -0.225794 -0.221827 -0.198678 -0.105164 0.077455 0.048352 -0.104008 0.045481 0.409687 0.061897 0.106951 -0.187365 -0.058822 -0.135823 0.006801 -0.013916 0.130527 0.409557 -0.090250 -0.097966 0.271416 -0.065835 -0.009060 0.144305</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">2.14082793e+00 -2.54347456e+00 3.06859765e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.23927755e+02 -4.11556064e+01 2.24402091e+02 -1.68600249e+01 -4.31150699e+01 1.70781883e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.7610 -2.5252 -0.0008 -0.0002 0.0006 0.7111 11.8217 16.8563 24.4257</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="126">11.5531 16.8421 24.4256 33.8034 45.8514 56.6870 66.3820 68.8930 84.0498 108.6252 118.3249 128.1092 152.2123 155.7002 173.6547 197.1759 215.2605 222.8399 230.2874 234.7999 273.5749 290.9623 345.7591 362.2880 375.3265 383.3126 392.9884 400.0837 413.1374 456.7314 489.6742 513.1866 541.9824 561.5316 591.7361 599.8402 655.4831 658.8684 664.9776 676.7031 694.5939 722.3154 733.4945 758.2190 765.9663 783.5306 793.8578 801.8528 809.0467 864.0242 874.2334 882.6476 904.3866 904.4802 908.4322 924.3170 925.1548 925.7126 959.8634 988.5306 995.1393 1006.3769 1009.4918 1025.7445 1043.8581 1068.2135 1070.9400 1105.2253 1107.3498 1127.9866 1139.6465 1172.9928 1178.6704 1200.5374 1209.8824 1213.1582 1221.2715 1233.8022 1245.3190 1256.2813 1272.8318 1275.2160 1290.1515 1296.5433 1299.8887 1318.6604 1327.5811 1342.3613 1347.8653 1373.4658 1375.9434 1388.8990 1429.4338 1463.1636 1465.4347 1469.0892 1475.3155 1477.5737 1478.5941 1483.5562 1487.5243 1523.1216 1570.9520 1578.0722 1603.4853 1629.1123 1630.2828 2964.8007 2970.3253 2972.4375 2972.8409 2994.9618 3008.6982 3033.6081 3067.1222 3071.9248 3073.2314 3117.6482 3124.3116 3127.2453 3144.0163 3152.4580 3164.5363 3228.4660 3259.1451 3363.8984</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">5.6122 5.2554 7.5469 4.9301 6.6466 4.3849 2.2291 4.1079 4.3900 5.5843 2.6230 5.9237 3.1445 7.1991 4.6215 4.3265 3.6083 4.0043 1.2911 3.5302 5.1706 4.6049 3.3300 3.2551 5.2858 3.5786 5.2369 6.8819 3.5145 6.2015 4.0946 5.7589 3.8304 5.4256 4.9946 4.2933 2.2792 3.5309 1.9773 8.2843 5.6634 10.1177 1.0774 2.1304 3.6130 2.4805 1.2070 1.3009 4.6849 1.6255 5.3954 1.4424 1.3857 1.7456 9.3962 6.0493 1.2843 1.6848 1.4065 1.1098 1.3714 4.8581 4.4453 1.2639 2.1677 2.6161 1.7281 3.2683 2.4971 3.6603 1.7409 2.1167 1.0722 2.5880 1.5897 2.4916 2.8298 2.5725 1.3553 1.3088 1.3119 2.0815 1.0913 3.6474 1.3011 1.6170 1.3968 7.9569 1.5435 3.6271 6.1309 1.2136 2.1495 1.1263 5.0943 1.1002 2.3810 1.0487 1.1644 1.6601 1.1013 6.5832 5.0729 6.2019 6.1771 7.1830 6.0300 1.0578 1.0877 1.0544 1.0429 1.0664 1.0943 1.1014 1.1004 1.1004 1.1000 1.0873 1.0918 1.0880 1.0932 1.0905 1.1007 1.0961 1.1030 1.0753</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0004 0.0009 0.0027 0.0033 0.0082 0.0083 0.0058 0.0115 0.0183 0.0388 0.0216 0.0573 0.0429 0.1028 0.0821 0.0991 0.0985 0.1172 0.0403 0.1147 0.2280 0.2297 0.2346 0.2517 0.4387 0.3098 0.4765 0.6490 0.3534 0.7622 0.5785 0.8936 0.6629 1.0080 1.0304 0.9102 0.5770 0.9031 0.5151 2.2351 1.6099 3.1102 0.3415 0.7216 1.2489 0.8972 0.4482 0.4928 1.8067 0.7150 2.4296 0.6621 0.6678 0.8414 4.5686 3.0451 0.6477 0.8507 0.7635 0.6390 0.8002 2.8989 2.6691 0.7835 1.3917 1.7588 1.1678 2.3522 1.8041 2.7439 1.3322 1.7159 0.8777 2.1977 1.3710 2.1606 2.4867 2.3072 1.2384 1.2170 1.2523 1.9943 1.0702 3.6125 1.2953 1.6566 1.4504 8.4476 1.6522 4.0313 6.8387 1.3793 2.5877 1.4207 6.4457 1.3990 3.0534 1.3489 1.4999 2.1527 1.4357 8.9983 7.3762 9.0998 9.3576 11.2320 9.4426 5.4782 5.6539 5.4886 5.4304 5.6359 5.8362 5.9720 6.0993 6.1179 6.1210 6.2269 6.2789 6.2692 6.3669 6.3852 6.4942 6.7309 6.9028 7.1689</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="126">0.5041 4.1962 0.2043 0.8872 1.7422 0.5684 0.3054 0.4400 0.1925 8.1236 0.9997 5.0011 5.1743 3.2469 1.3962 0.8613 1.4036 4.7447 0.8891 6.7771 2.5503 0.6149 5.2322 1.6921 1.8447 1.1493 5.7530 1.6689 6.2906 0.8297 5.0618 3.3332 2.0755 0.8957 2.9329 1.2918 41.9708 32.0851 47.7731 6.6572 16.7687 15.0458 16.9665 26.5526 12.6600 19.0211 2.1582 54.1796 14.4385 13.5090 47.1418 2.0110 3.4615 2.8989 12.6398 0.2364 3.0565 11.9244 5.8963 86.1599 0.4084 48.9251 26.2295 30.5061 2.4916 4.0248 11.0197 613.3520 182.4473 69.5410 80.4257 85.6672 0.6761 227.3419 2.9236 47.7553 806.7166 87.3224 13.4541 7.1393 12.8382 12.4925 1.0552 106.2060 4.5357 20.4000 3.9618 71.1057 0.1711 30.3907 9.6086 11.5459 13.3346 70.9247 251.7578 23.0403 340.2330 8.1847 81.6692 337.6288 18.2495 23.8778 4.3076 11.1957 18.5260 89.7584 138.9839 2.3938 61.5590 28.4203 59.7832 46.9727 13.6212 40.1394 14.7475 60.0283 77.2908 17.3617 8.7109 3.4694 27.3271 5.7879 34.4590 1.0396 4.9947 0.1172</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="44">8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">322.2102999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H19N3O4/c1-2-3-7-14-8-4-5-10-16(14)18(22)20-19-13-6-9-15-11-12-17(25-15)21(23)24/h4-6,8-13,20H,2-3,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,9,16,17,25,8,13,21,15,20,24,23,10,19,12,22,18,6,5,7,1,3,4,2/E:(23,24)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1,24.1/rA:44O1OO1O1NN2NCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4;;s8;s8;s9;s10;s10;s11;s12;s13;s15s16;s1s5s12;s2;s19;s19;s2s7;s6;s20s22;s21s23;s8;s8;s9;s9;s11;s11;s13;s14;s14;s14;s15;s16;s17;s5;s20;s21;s24;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
