<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266675</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.5047"
                        y3="-0.18843"
                        z3="0.51175"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.30764"
                        y3="0.80726"
                        z3="-0.41545"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.58613"
                        y3="-2.64686"
                        z3="-1.28494"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.46386"
                        y3="-2.59542"
                        z3="-1.66919"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.69598"
                        y3="2.34131"
                        z3="2.14661"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.81023"
                        y3="0.6878"
                        z3="1.30444"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.02486"
                        y3="-0.67011"
                        z3="-0.74695"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.49112"
                        y3="-2.12878"
                        z3="-1.16888"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.77867"
                        y3="1.30975"
                        z3="1.49833"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.35091"
                        y3="-0.02008"
                        z3="-0.58568"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.04549"
                        y3="0.04886"
                        z3="-1.96034"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.2261"
                        y3="-0.84357"
                        z3="0.41158"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.43598"
                        y3="0.66259"
                        z3="-1.8084"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.24623"
                        y3="-0.07005"
                        z3="-0.73549"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.69625"
                        y3="-0.82472"
                        z3="1.83512"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.13469"
                        y3="-0.20455"
                        z3="-0.20743"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-6.20575"
                        y3="0.33714"
                        z3="0.64021"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.38166"
                        y3="-0.89993"
                        z3="-0.40248"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.15804"
                        y3="1.00363"
                        z3="0.57693"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.5684"
                        y3="-0.38852"
                        z3="0.16293"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.31978"
                        y3="1.48278"
                        z3="1.11627"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-7.30456"
                        y3="1.38098"
                        z3="0.66265"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.54494"
                        y3="0.7809"
                        z3="0.91066"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.23463"
                        y3="1.02183"
                        z3="-0.17791"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.11747"
                        y3="-0.95697"
                        z3="-2.42091"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.44081"
                        y3="0.65525"
                        z3="-2.66512"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.38367"
                        y3="-1.87972"
                        z3="0.03895"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.36875"
                        y3="1.73761"
                        z3="-1.52964"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.98361"
                        y3="0.64777"
                        z3="-2.77103"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.60548"
                        y3="-1.07862"
                        z3="-1.01328"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.0131"
                        y3="-1.5512"
                        z3="-1.30366"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.68829"
                        y3="-1.24624"
                        z3="1.90895"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.67791"
                        y3="0.19461"
                        z3="2.24532"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.35348"
                        y3="-1.40519"
                        z3="2.49919"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.57157"
                        y3="-0.66828"
                        z3="0.37497"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.62443"
                        y3="0.29953"
                        z3="1.57883"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.21736"
                        y3="1.53928"
                        z3="0.73459"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.52042"
                        y3="-0.92972"
                        z3="0.00519"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.33936"
                        y3="2.40524"
                        z3="1.71317"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.02762"
                        y3="1.18353"
                        z3="1.46157"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.88791"
                        y3="2.38609"
                        z3="0.82179"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.84692"
                        y3="1.41498"
                        z3="-0.29132"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
               </bondArray>
               <formula concise="C14H19N3O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.1662999999998</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/C14H19N3O6/c1-3-22-14-7-6-11(9(2)23-14)15-12-5-4-10(16(18)19)8-13(12)17(20)21/h4-5,8-9,11,14-15H,3,6-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,15,17,21,19,11,13,20,12,23,10,16,18,14,7,9,8,5,6,3,4,2,1/E:(18,19)(20,21)/CRV:4.3,5.3,8.3,10.3,12.3,13.3,18.1,19.1,20.1,21.1/rA:42OOO1O1O1O1NNNCCCCCCC3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s10;s1s10;s11;s1s2s13;s12;s7;s2;s8s16;s16;s18;s19;s17;s9s20s21;s10;s11;s11;s12;s13;s13;s14;s7;s15;s15;s15;s17;s17;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13425.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=000266675.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000266675</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 15.9949146 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 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="42">0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 2 3 4 5 6 7 7 7 8 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 15 16 16 17 17 17 18 19 19 20 20 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">12 14 14 17 8 8 9 9 10 16 31 18 23 11 12 24 13 25 26 15 27 14 28 29 30 32 33 34 18 19 22 35 36 20 21 37 23 38 23 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.4402 1.4559 1.4137 1.4636 1.2169 1.2342 1.2212 1.2201 1.4856 1.361 1.0423 1.4524 1.4653 1.5417 1.5616 1.1249 1.5275 1.1086 1.1091 1.5191 1.1123 1.5311 1.1126 1.1076 1.1061 1.095 1.0989 1.1 1.441 1.4407 1.5157 1.1023 1.1047 1.4105 1.3675 1.0939 1.3882 1.1064 1.4269 1.0989 1.0955 1.0996 1.0979</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="77">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">12 14 10 10 16 3 3 4 5 5 6 7 7 7 11 11 12 10 10 10 13 13 25 1 1 1 10 10 15 11 11 11 14 14 28 1 1 1 2 2 13 12 12 12 32 32 33 7 7 18 2 2 2 22 22 35 8 8 16 16 16 21 18 18 23 19 19 23 17 17 17 40 40 41 9 9 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 2 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">14 17 16 31 31 4 18 18 6 23 23 11 12 24 12 24 24 13 25 26 25 26 26 10 15 27 15 27 27 14 28 29 28 29 29 2 13 30 13 30 30 32 33 34 33 34 34 18 19 19 22 35 36 35 36 36 16 20 20 21 37 37 23 38 38 23 39 39 40 41 42 41 42 42 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">115.4424 115.1293 124.5955 115.9721 119.4242 123.3193 118.5774 118.1032 124.9066 117.4377 117.6557 108.9609 109.8063 110.6319 109.9074 109.1703 108.3526 109.84 111.0459 110.2078 110.2895 109.8675 105.5125 107.5839 103.818 108.7408 113.3551 110.8961 112.0181 111.0489 110.9856 110.9928 108.5872 109.9362 105.1028 103.823 111.6967 107.845 105.0103 112.262 115.6073 112.3005 111.539 110.5364 108.453 107.8273 105.9096 121.2332 121.0976 117.6691 103.5512 108.8492 107.5101 113.024 113.1005 110.3676 123.0204 117.0569 119.9226 121.4888 118.3712 120.1399 120.4712 119.3045 120.2243 120.0169 121.5657 118.4173 111.4169 110.9124 111.505 108.0165 108.2521 106.5369 120.3856 119.1837 120.4308</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="108">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">14 14 14 12 12 12 17 17 17 14 14 14 16 16 16 31 31 31 10 10 31 31 3 3 4 4 5 5 6 6 7 7 7 12 12 12 24 24 24 7 7 7 11 11 11 24 24 24 10 10 10 25 25 25 26 26 26 1 1 1 10 10 10 27 27 27 11 11 11 28 28 28 29 29 29 7 7 19 19 7 7 18 18 2 2 2 35 35 35 36 36 36 8 8 16 16 16 16 37 37 18 18 38 38 19 19 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">12 12 12 14 14 14 14 14 14 17 17 17 10 10 10 10 10 10 16 16 16 16 18 18 18 18 23 23 23 23 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">10 15 27 2 13 30 1 13 30 22 35 36 11 12 24 11 12 24 18 19 18 19 16 20 16 20 20 21 20 21 13 25 26 13 25 26 13 25 26 1 15 27 1 15 27 1 15 27 14 28 29 14 28 29 14 28 29 32 33 34 32 33 34 32 33 34 1 2 30 1 2 30 1 2 30 8 20 8 20 21 37 21 37 40 41 42 40 41 42 40 41 42 23 38 23 38 23 39 23 39 9 21 9 21 9 20 9 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">59.6997 -179.8892 -60.4741 -169.4181 -56.7773 71.3023 -60.4955 -177.892 55.7183 -174.0837 -53.5931 65.9672 133.6639 -105.9113 13.6395 -47.3857 73.0391 -167.4101 179.542 -0.5945 0.6253 -179.5111 179.8147 -0.121 -0.2607 179.8037 -179.9503 0.0612 0.0256 -179.9628 177.6951 55.4305 -61.1204 57.3325 -64.932 178.517 -61.3813 176.3541 59.8032 -178.8841 66.9267 -60.0841 -59.0345 -173.2237 59.7655 60.1812 -54.008 178.9812 -52.8887 68.0029 -175.5042 69.8238 -169.2846 -52.7916 -174.2775 -53.3859 63.107 -176.7736 -54.7897 62.7624 -60.3453 61.6386 179.1907 66.0742 -171.9419 -54.3897 51.1547 163.0501 -72.6544 -71.14 40.7554 165.051 174.3792 -73.7254 50.5702 -0.2983 179.6356 179.8337 -0.2325 -179.6178 0.2982 0.2505 -179.8335 -176.5536 -56.1866 62.3722 65.8317 -173.8012 -55.2425 -60.4959 59.8711 178.4299 -179.911 0.048 0.1513 -179.8898 -0.1801 179.8828 179.9054 -0.0317 179.9368 -0.075 -0.0218 179.9665 -179.9229 0.0887 0.0162 -179.9722</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">238</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 15576 NPrTT= 79941 LenC2= 12693 LenP2D= 39767.</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= 268 RedAO= T EigKep= 2.83D-04 NBF= 268</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</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 15 out of a maximum of 238</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="120">0.00314 0.00504 0.00523 0.00571 0.00614 0.00743 0.00828 0.01064 0.01105 0.01294 0.01487 0.01520 0.01641 0.01808 0.01901 0.02005 0.02043 0.02091 0.02131 0.02242 0.02617 0.02899 0.04066 0.04161 0.04533 0.04650 0.04880 0.05137 0.05418 0.05456 0.05552 0.05594 0.05702 0.05705 0.05733 0.05776 0.05827 0.05999 0.07938 0.08058 0.08098 0.08580 0.09364 0.09589 0.09670 0.10481 0.11175 0.13222 0.13494 0.14231 0.15690 0.15858 0.15900 0.16000 0.16001 0.16009 0.16011 0.16019 0.16073 0.16172 0.16721 0.18213 0.19589 0.20538 0.21961 0.22218 0.22458 0.23114 0.24190 0.24613 0.24982 0.25000 0.25006 0.25015 0.25707 0.26912 0.28113 0.28553 0.28993 0.30186 0.30517 0.30873 0.31192 0.31871 0.32317 0.32373 0.32688 0.32751 0.32762 0.32887 0.33102 0.33192 0.33404 0.33693 0.33731 0.33785 0.33845 0.33933 0.33970 0.34183 0.34244 0.34314 0.35243 0.36468 0.36606 0.37293 0.38429 0.40194 0.40656 0.41560 0.42455 0.43864 0.46435 0.49884 0.55110 0.63929 0.88602 0.91717 0.95059 0.96496</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.56220482D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00065315 0.00000032</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000024 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="228">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="228">2.78334 2.82193 2.68697 2.80685 2.43290 2.48770 2.44814 2.44284 2.78077 2.58380 1.96115 2.76417 2.77940 2.93336 2.96082 2.08809 2.91956 2.09904 2.08731 2.88882 2.11005 2.89215 2.08862 2.08730 2.11855 2.08506 2.08707 2.08432 2.75063 2.72371 2.88457 2.10145 2.08909 2.66691 2.62717 2.06276 2.64274 2.06550 2.68938 2.06580 2.08855 2.08519 2.08545 1.95615 1.99541 2.23062 2.07082 1.98147 2.12632 2.08480 2.07207 2.16632 2.05211 2.06475 1.90129 1.95031 1.92647 1.91370 1.89553 1.87575 1.94469 1.89812 1.91318 1.91428 1.92569 1.86601 1.88875 1.85704 1.91267 2.00254 1.87771 1.92392 1.92624 1.93630 1.92784 1.87815 1.91170 1.88239 1.88836 1.91539 1.86308 1.89987 1.94835 1.94759 1.94219 1.92931 1.91495 1.90340 1.89134 1.88123 2.12340 2.13265 2.02711 1.86790 1.89935 1.90000 1.94560 1.95277 1.89700 2.13292 2.02711 2.12316 2.13100 2.07718 2.07498 2.08365 2.09074 2.10880 2.08915 2.11852 2.07551 1.92410 1.92660 1.93424 1.89271 1.89490 1.89026 2.08532 2.08562 2.11224 1.10602 -3.01671 -0.93683 3.11125 -1.10118 1.01207 -1.15849 3.04410 0.88652 -3.06585 -0.96118 1.10372 2.41010 -1.75599 0.33034 -0.70467 1.41242 -2.78443 -3.10717 0.02798 0.00875 -3.13929 3.13785 -0.00205 -0.00410 3.13918 -3.13934 -0.00169 0.00279 3.14044 3.08001 0.96790 -1.06654 0.94072 -1.17139 3.07736 -1.10422 3.06685 1.03241 -3.11866 1.09431 -1.05341 -1.00878 -3.07898 1.05648 1.04854 -1.02167 3.11379 -0.92790 1.15223 -3.04450 1.17475 -3.02831 -0.94186 -3.05731 -0.97719 1.10927 -3.12220 -1.00442 1.06798 -1.03425 1.08353 -3.12725 1.08847 -3.07694 -1.00454 0.97684 3.04048 -1.08468 -1.13825 0.92539 3.08342 3.10300 -1.11654 1.04149 -0.01231 3.12751 3.13537 -0.00801 -3.12309 0.02568 0.01239 -3.12203 -3.13834 -1.04765 1.04651 1.06987 -3.12262 -1.02846 -1.05849 1.03220 3.12637 3.13956 -0.00106 -0.00036 -3.14097 -0.00832 3.13951 3.12611 -0.00924 -3.14058 0.00501 0.00002 -3.13757 -3.13838 -0.00079 -0.00287 3.13473</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000046 0.000009 0.003822 0.000653</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">-5.590596e-08</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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 2 3 4 5 6 7 7 7 8 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 15 16 16 17 17 17 18 19 19 20 20 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">12 14 14 17 8 8 9 9 10 16 31 18 23 11 12 24 13 25 26 15 27 14 28 29 30 32 33 34 18 19 22 35 36 20 21 37 23 38 23 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.4729 1.4933 1.4219 1.4853 1.2874 1.3164 1.2955 1.2927 1.4715 1.3673 1.0378 1.4627 1.4708 1.5523 1.5668 1.105 1.545 1.1108 1.1046 1.5287 1.1166 1.5305 1.1052 1.1046 1.1211 1.1034 1.1044 1.103 1.4556 1.4413 1.5264 1.112 1.1055 1.4113 1.3902 1.0916 1.3985 1.093 1.4232 1.0932 1.1052 1.1034 1.1036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="77">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">12 14 10 10 16 3 3 4 5 5 6 7 7 7 11 11 12 10 10 10 13 13 25 1 1 1 10 10 15 11 11 11 14 14 28 1 1 1 2 2 13 12 12 12 32 32 33 7 7 18 2 2 2 22 22 35 8 8 16 16 16 21 18 18 23 19 19 23 17 17 17 40 40 41 9 9 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 2 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">14 17 16 31 31 4 18 18 6 23 23 11 12 24 12 24 24 13 25 26 25 26 26 10 15 27 15 27 27 14 28 29 28 29 29 2 13 30 13 30 30 32 33 34 33 34 34 18 19 19 22 35 36 35 36 36 16 20 20 21 37 37 23 38 38 23 39 39 40 41 42 41 42 42 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">112.0793 114.3284 127.8053 118.6494 113.5297 121.8289 119.4501 118.721 124.1212 117.5772 118.3015 108.9357 111.7448 110.3784 109.6469 108.6061 107.4728 111.4225 108.7543 109.6173 109.6801 110.3338 106.9147 108.2171 106.4004 109.5882 114.7369 107.5846 110.2325 110.3652 110.9416 110.4568 107.6101 109.5324 107.8532 108.1952 109.7439 106.7466 108.8543 111.632 111.5889 111.2791 110.5411 109.7187 109.0566 108.366 107.7867 121.6621 122.1918 116.1451 107.0231 108.825 108.8622 111.4745 111.8853 108.6898 122.2072 116.1448 121.6479 122.0975 119.0139 118.8874 119.3841 119.7906 120.8253 119.6992 121.382 118.9178 110.243 110.3859 110.8241 108.4443 108.5695 108.304 119.4799 119.4972 121.0225</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="107">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">14 14 14 12 12 12 17 17 17 14 14 14 16 16 16 31 31 31 10 10 31 31 3 3 4 4 5 5 6 6 7 7 7 12 12 12 24 24 24 7 7 7 11 11 11 24 24 24 10 10 10 25 25 25 26 26 26 1 1 1 10 10 10 27 27 27 11 11 11 28 28 28 29 29 29 7 7 19 19 7 7 18 18 2 2 2 35 35 35 36 36 36 8 8 16 16 16 16 37 37 18 18 38 38 19 19 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">12 12 12 14 14 14 14 14 14 17 17 17 10 10 10 10 10 10 16 16 16 16 18 18 18 18 23 23 23 23 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="107">10 15 27 2 13 30 1 13 30 22 35 36 11 12 24 11 12 24 18 19 18 19 16 20 16 20 20 21 20 21 13 25 26 13 25 26 13 25 26 1 15 27 1 15 27 1 15 27 14 28 29 14 28 29 14 28 29 32 33 34 32 33 34 32 33 34 1 2 30 1 2 30 1 2 30 8 20 8 20 21 37 21 37 40 41 42 40 41 42 40 41 42 23 38 23 38 23 39 23 39 9 21 9 21 9 20 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">63.37 -172.8447 -53.6762 178.2612 -63.0931 57.9872 -66.3766 174.414 50.7936 -175.6604 -55.0714 63.2383 138.0886 -100.6109 18.9269 -40.3745 80.9259 -159.5362 -178.0275 1.6029 0.5015 -179.8681 179.7858 -0.1175 -0.2351 179.8616 -179.871 -0.0967 0.1599 179.9342 176.4716 55.4566 -61.1085 53.8996 -67.1154 176.3195 -63.2673 175.7177 59.1526 -178.6863 62.6995 -60.356 -57.7986 -176.4128 60.5316 60.0767 -58.5376 178.4069 -53.1645 66.0179 -174.4368 67.308 -173.5097 -53.9643 -175.1711 -55.9887 63.5566 -178.8888 -57.5491 61.1909 -59.2583 62.0815 -179.1785 62.3645 -176.2958 -57.5557 55.9687 174.2066 -62.1473 -65.2172 53.0207 176.6668 177.7889 -63.9732 59.6728 -0.7051 179.1929 179.6432 -0.4587 -178.9396 1.4712 0.71 -178.8792 -179.8137 -60.0261 59.9607 61.2992 -178.9132 -58.9263 -60.6468 59.1408 179.1276 179.8833 -0.0606 -0.0206 -179.9645 -0.4766 179.8807 179.1131 -0.5297 -179.942 0.2872 0.0013 -179.7695 -179.8157 -0.045 -0.1642</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.504697"
                                 y3="-0.188426"
                                 z3="0.511754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.307638"
                                 y3="0.807262"
                                 z3="-0.415449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.586131"
                                 y3="-2.646855"
                                 z3="-1.284943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.463859"
                                 y3="-2.595419"
                                 z3="-1.669189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.69598"
                                 y3="2.341312"
                                 z3="2.14661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.810234"
                                 y3="0.687799"
                                 z3="1.304437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.024863"
                                 y3="-0.670105"
                                 z3="-0.746945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.491122"
                                 y3="-2.128778"
                                 z3="-1.168884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.778665"
                                 y3="1.309749"
                                 z3="1.498331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.35091"
                                 y3="-0.020079"
                                 z3="-0.585683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.045491"
                                 y3="0.04886"
                                 z3="-1.960335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.226098"
                                 y3="-0.843566"
                                 z3="0.411578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.435984"
                                 y3="0.662593"
                                 z3="-1.808395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.246227"
                                 y3="-0.070045"
                                 z3="-0.735491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.696251"
                                 y3="-0.824715"
                                 z3="1.83512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.134685"
                                 y3="-0.204553"
                                 z3="-0.20743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.205747"
                                 y3="0.33714"
                                 z3="0.640211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.381655"
                                 y3="-0.899934"
                                 z3="-0.402483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.158035"
                                 y3="1.003633"
                                 z3="0.576927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.568403"
                                 y3="-0.388521"
                                 z3="0.162934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.319777"
                                 y3="1.482775"
                                 z3="1.116267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.304556"
                                 y3="1.38098"
                                 z3="0.662645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.544941"
                                 y3="0.780897"
                                 z3="0.910655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.234632"
                                 y3="1.021829"
                                 z3="-0.177905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.11747"
                                 y3="-0.956969"
                                 z3="-2.420906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.440805"
                                 y3="0.655245"
                                 z3="-2.665124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.383669"
                                 y3="-1.879717"
                                 z3="0.038951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.368753"
                                 y3="1.737613"
                                 z3="-1.529644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.983605"
                                 y3="0.647774"
                                 z3="-2.77103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.605484"
                                 y3="-1.078621"
                                 z3="-1.013276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.013102"
                                 y3="-1.551196"
                                 z3="-1.303658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.688289"
                                 y3="-1.246236"
                                 z3="1.908949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.677912"
                                 y3="0.194607"
                                 z3="2.24532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.353483"
                                 y3="-1.405191"
                                 z3="2.499189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.571573"
                                 y3="-0.668283"
                                 z3="0.37497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.624428"
                                 y3="0.299534"
                                 z3="1.578828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.217356"
                                 y3="1.539283"
                                 z3="0.734592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.52042"
                                 y3="-0.929715"
                                 z3="0.005192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.339359"
                                 y3="2.405242"
                                 z3="1.713171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.027624"
                                 y3="1.183528"
                                 z3="1.46157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.887908"
                                 y3="2.386092"
                                 z3="0.821793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.846923"
                                 y3="1.414975"
                                 z3="-0.291324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                        </bondArray>
                        <formula concise="C14H19N3O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.1662999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19N3O6/c1-3-22-14-7-6-11(9(2)23-14)15-12-5-4-10(16(18)19)8-13(12)17(20)21/h4-5,8-9,11,14-15H,3,6-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,15,17,21,19,11,13,20,12,23,10,16,18,14,7,9,8,5,6,3,4,2,1/E:(18,19)(20,21)/CRV:4.3,5.3,8.3,10.3,12.3,13.3,18.1,19.1,20.1,21.1/rA:42OOO1O1O1O1NNNCCCCCCC3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s10;s1s10;s11;s1s2s13;s12;s7;s2;s8s16;s16;s18;s19;s17;s9s20s21;s10;s11;s11;s12;s13;s13;s14;s7;s15;s15;s15;s17;s17;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.258693 0.000000 7.716984 9.580505 0.000000 5.936049 7.681359 2.157389 0.000000 8.736328 10.439819 6.155415 7.026965 0.000000 9.389572 11.250749 4.771943 6.205880 2.164468 0.000000 3.731700 5.495472 4.151658 2.602626 6.302988 6.332490 0.000000 6.522220 8.367117 1.216930 1.234232 5.986285 5.006688 2.938697 0.000000 8.475373 10.278548 4.982315 6.022579 1.221157 1.220062 5.659944 4.916336 0.000000 2.423119 4.045883 5.635893 3.966016 7.043186 7.440136 1.485577 4.421306 6.609330 0.000000 2.880419 3.688285 6.279984 4.403693 8.220083 8.531084 2.464176 5.094051 7.753794 1.541708 0.000000 1.440159 3.592366 6.317598 4.584143 7.814662 8.229514 2.493532 5.138268 7.408408 1.561606 2.540672 0.000000 2.472255 2.337588 7.780524 5.885786 9.197228 9.756173 3.812939 6.582652 8.878835 2.511693 1.527490 2.942893 0.000000 1.455851 1.413750 8.263636 6.313033 9.699702 10.289220 4.263815 7.058193 9.399067 2.899621 2.521432 2.448474 1.531135 0.000000 2.329515 4.557469 6.399886 5.040027 7.140124 7.675718 3.079692 5.315892 6.825973 2.574293 3.910317 1.519067 4.302785 3.698641 0.000000 4.694822 6.524612 3.624288 2.821584 4.970488 4.994276 1.361017 2.543021 4.298991 2.520970 3.640112 3.476546 4.919964 5.408434 3.545534 0.000000 2.754704 1.463568 10.415917 8.529718 11.186313 12.039433 6.414209 9.218954 11.060725 5.019947 4.914639 4.157397 3.711223 2.428595 4.807626 7.409040 0.000000 5.999268 7.876542 2.298093 2.306851 4.728599 4.146037 2.441885 1.452381 3.773785 3.839238 4.788187 4.679451 6.185710 6.687932 4.652079 1.441019 8.738480 0.000000 4.813141 6.544333 4.763221 4.253439 4.095161 4.719320 2.439935 3.825830 3.748554 2.948636 4.196650 3.858995 5.187589 5.664033 3.615640 1.440651 7.394153 2.465777 0.000000 7.084522 8.974883 2.682673 3.557552 3.557863 2.736293 3.717355 2.441878 2.476316 4.989571 6.017922 5.817657 7.352035 7.872550 5.541034 2.468602 9.812665 1.410536 2.814135 0.000000 6.089569 7.808965 4.941994 5.012288 2.728559 3.584785 3.688331 4.277217 2.494402 4.316150 5.529662 5.154942 6.508082 6.996618 4.687189 2.450243 8.615316 2.826258 1.367519 2.443289 0.000000 4.113968 2.340752 11.773853 9.906276 12.130015 13.148769 7.693362 10.565425 12.112294 6.242371 6.025971 5.549989 4.646285 3.662463 6.139452 8.630859 1.515746 10.007984 8.471433 11.027333 9.635555 0.000000 7.127139 8.951391 4.070851 4.731385 2.299428 2.301148 4.194824 3.728435 1.465306 5.181693 6.327037 6.016049 7.492699 8.008508 5.559021 2.833824 9.764526 2.429559 2.420394 1.388228 1.426862 10.868910 0.000000 2.663370 4.085565 6.158290 4.752922 6.505118 7.206875 2.156383 4.978916 6.249192 1.124889 2.186600 2.193215 2.762879 3.251584 2.770395 2.668061 5.084299 4.101358 2.508975 5.017410 3.810666 6.138362 4.907884 0.000000 3.333999 4.160714 6.056170 4.009428 8.841038 8.912459 2.695077 4.917298 8.249552 2.198504 1.108602 2.836834 2.176380 2.856373 4.278864 4.005261 5.268697 4.931471 4.853854 6.271245 6.176820 6.471488 6.795762 3.118669 0.000000 3.881235 4.476220 6.170806 4.471664 7.978454 8.266562 2.727793 5.044756 7.512958 2.188200 1.109088 3.511298 2.171354 3.481368 4.744231 3.662330 5.807848 4.706307 4.169681 5.846326 5.396823 6.781173 6.136746 2.522528 1.765433 0.000000 2.083437 3.996990 6.162768 4.270064 8.507687 8.679495 2.764916 5.028368 7.975056 2.216983 2.798378 1.112335 3.314120 2.709944 2.193581 3.904573 4.459176 4.884992 4.598564 6.137279 5.881273 5.936014 6.556459 3.128303 2.640686 3.824532 0.000000 2.809878 2.422036 8.225196 6.492209 8.883649 9.663743 4.194201 7.029741 8.702420 2.837646 2.188242 3.425856 1.112605 2.160617 4.548013 5.079489 3.836422 6.426067 5.046601 7.450463 6.278946 4.519277 7.393885 2.625646 3.101746 2.485522 4.063983 0.000000 3.421294 2.706892 8.388322 6.434844 10.118619 10.608031 4.637388 7.224832 9.769495 3.486094 2.184539 3.929621 1.107599 2.174317 5.349470 5.787521 4.083010 6.965770 6.145886 8.167918 7.452579 4.832849 8.381619 3.797508 2.486010 2.545015 4.104144 1.762621 0.000000 2.080840 2.099279 8.344802 6.290296 10.401829 10.815693 4.606507 7.175574 10.003736 3.449000 2.953252 2.783332 2.243161 1.106099 4.079395 5.861990 2.701711 7.016061 6.331088 8.286865 7.684721 4.017877 8.578388 4.058618 2.861195 3.968638 2.585614 3.118864 2.541038 0.000000 4.164625 5.863732 3.762353 1.845380 7.016511 6.762137 1.042300 2.573500 6.244772 2.156279 2.668709 2.887928 4.107523 4.520616 3.634927 2.081485 6.759681 2.640288 3.381614 4.041025 4.528062 8.101192 4.795989 3.062664 2.455547 2.959782 2.744105 4.704012 4.770067 4.625756 0.000000 3.317118 5.563997 5.516643 4.388064 6.474360 6.807109 2.797469 4.512271 6.048905 2.857572 4.300073 2.183831 5.001210 4.586438 1.095042 2.981174 5.878700 3.858393 3.200798 4.680136 4.138153 7.227069 4.798551 3.130107 4.568794 5.010395 2.602404 5.283196 6.028979 4.889981 3.296926 0.000000 2.547373 4.542020 6.945993 5.742678 6.726410 7.563123 3.526180 5.868198 6.594613 2.857901 4.224203 2.177366 4.443246 3.943541 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9.206275 4.783109 5.465842 5.969955 4.197961 4.101066 4.662063 3.107501 6.574261 5.183035 4.003774 3.801609 1.811913 0.000000 4.109539 5.690695 5.740289 4.942438 4.763939 5.685950 2.671145 4.716768 4.630499 2.575693 3.821579 3.428232 4.536768 4.967359 3.234430 2.184001 6.535312 3.453536 1.093918 3.908035 2.137532 7.523922 3.417451 1.791278 4.651866 3.884468 4.351874 4.245736 5.543667 5.759188 3.709263 3.155697 2.771731 4.288699 7.147883 6.031265 0.000000 8.075185 9.989232 2.342203 3.862730 3.913580 2.442951 4.614402 2.633298 2.703951 5.970686 6.923301 6.759296 8.314380 8.839782 6.481254 3.469044 10.819373 2.177476 3.920504 1.106395 3.449264 12.066549 2.167398 6.079693 7.067410 6.721524 6.969224 8.468141 9.083739 9.183767 4.759427 5.554739 6.685925 7.327799 11.101234 10.339503 5.014413 0.000000 6.505652 8.096983 6.005565 6.100284 2.397002 3.894053 4.593417 5.374627 2.682625 4.978453 6.186606 5.752590 6.985187 7.449358 5.170459 3.457019 8.857038 3.924534 2.156637 3.423287 1.098919 9.754887 2.176225 4.273571 6.946825 6.043310 6.593245 6.598797 7.948373 8.234176 5.503520 4.747449 4.616119 6.095899 9.520612 8.238565 2.492067 4.335454 0.000000 4.820921 3.326124 12.533733 10.685052 12.794524 13.847626 8.506332 11.337313 12.806964 7.086496 6.984470 6.234525 5.661025 4.549449 6.652734 9.415956 2.170309 10.778154 9.229913 11.773939 10.357485 1.095489 11.592665 6.989905 7.388184 7.790691 6.577351 5.564122 5.878437 4.790952 8.908297 7.744013 6.473876 6.322499 2.594222 2.563308 8.284609 12.807820 10.441754 0.000000 4.262673 2.553571 11.809927 10.038548 11.659486 12.820295 7.674807 10.597785 11.735636 6.199112 6.054081 5.686074 4.669488 3.928896 6.187844 8.493100 2.167146 9.910682 8.167518 10.838220 9.256574 1.099624 10.555988 5.900859 6.666951 6.695174 6.252850 4.281849 4.936102 4.536648 8.202605 7.267117 5.828644 6.143980 3.103051 2.554057 7.156079 11.908458 9.270242 1.776071 0.000000 4.697952 2.613942 12.173761 10.230955 12.811168 13.769284 8.108007 10.963734 12.752232 6.659145 6.189385 6.098258 4.724824 3.920151 6.882495 9.126839 2.173234 10.487849 9.056066 11.565838 10.263903 1.097895 11.472636 6.624939 6.556514 6.873897 6.388366 4.657418 4.654328 4.152850 8.437520 7.947911 6.780897 6.776296 2.531883 3.111456 8.130225 12.591134 10.428757 1.777318 1.761195 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5061148 0.1044023 0.0924161</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-18.77149 -14.23518 -14.22215 -14.05992 -10.00925 -10.00757 -9.98533 -9.97700 -9.97353 -9.97352 -9.95510 -9.95230 -9.94574 -9.94449 -9.92870 -9.91707 -9.90137 -9.88659 -1.18423 -1.17279 -1.01258 -1.00222 -0.99614 -0.93624 -0.90967 -0.83576 -0.78176 -0.75923 -0.74251 -0.73200 -0.69042 -0.67094 -0.66555 -0.63504 -0.61003 -0.58467 -0.57244 -0.55811 -0.55311 -0.53690 -0.51888 -0.51610 -0.50372 -0.50059 -0.49142 -0.48776 -0.47804 -0.46806 -0.46550 -0.44906 -0.44240 -0.43802 -0.42829 -0.42093 -0.41460 -0.40665 -0.38971 -0.38651 -0.37439 -0.37225 -0.35921 -0.35229 -0.35002 -0.34042 -0.33894 -0.33066 -0.32345 -0.31977 -0.31206 -0.28887 -0.28493 -0.28152 -0.28101 -0.27588 -0.27264 -0.26151 -0.25609 -0.24228 -0.23497 -0.22643 -0.21632</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="182">-0.13374 -0.12006 -0.06236 -0.03748 0.03998 0.04301 0.04655 0.06110 0.06716 0.07494 0.07792 0.08925 0.09370 0.09555 0.10348 0.10852 0.11597 0.11946 0.12480 0.13033 0.13304 0.13991 0.14778 0.14980 0.15490 0.15941 0.15993 0.16590 0.16708 0.16918 0.17067 0.17719 0.18986 0.19074 0.19454 0.19658 0.19927 0.20468 0.21907 0.22884 0.23274 0.24167 0.24833 0.25282 0.26097 0.26381 0.26622 0.27237 0.27663 0.28223 0.28735 0.29345 0.29547 0.29889 0.30306 0.30555 0.31245 0.32493 0.33529 0.33983 0.34527 0.34859 0.35626 0.36098 0.36689 0.37058 0.37852 0.38229 0.38854 0.39016 0.39432 0.41607 0.42063 0.43346 0.44102 0.45156 0.45284 0.45979 0.46499 0.47470 0.48534 0.48797 0.50663 0.51833 0.53312 0.53661 0.54379 0.55194 0.55816 0.56242 0.58032 0.58238 0.60859 0.61473 0.62381 0.64050 0.66180 0.67436 0.67982 0.68100 0.69917 0.71537 0.72772 0.74669 0.77046 0.78411 0.79934 0.81048 0.81687 0.83362 0.84429 0.86193 0.86364 0.87493 0.89177 0.89827 0.90216 0.92519 0.93882 0.94557 0.95006 0.95722 0.96656 0.99346 1.00240 1.00985 1.03083 1.04157 1.05783 1.06435 1.07552 1.08647 1.09211 1.10103 1.10972 1.12517 1.14923 1.16402 1.16915 1.17196 1.20507 1.23961 1.25927 1.26790 1.29002 1.29279 1.31997 1.33377 1.37420 1.41285 1.43814 1.44607 1.55058 1.58965 1.62929 1.73711 1.78823 1.82411 1.83827 22.23322 22.42533 22.49687 22.52569 22.53529 22.55109 22.55968 22.62576 22.63089 22.63181 22.63361 22.65782 22.69413 22.74826 31.32165 31.34799 31.53000 41.46686 41.47199 41.54028 41.57116 41.58166 41.60680</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="268">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="268">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                  </module>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">7.9431</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-167.4759 -145.7721 -137.4892</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.4657 -5.8211 -8.6024</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.2301 4.4736 12.7565 5.4657 -5.8211 -8.6024</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-208.5359 28.8095 -25.8319 -24.5823 -56.2153 -49.1420 -13.3010 1.9361 6.9300 -47.6614</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12440.8280 -1548.8711 -1298.2208 102.0485 -865.1744 224.3632 -414.5745 -378.6772 -371.8444 -2376.4889 -2246.1698 -515.6356 -255.4965 -128.2386 29.2776</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.49003"
                                 y3="0.211951"
                                 z3="0.63026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.484582"
                                 y3="0.809992"
                                 z3="-0.484117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.489778"
                                 y3="-2.766142"
                                 z3="-1.456656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.244562"
                                 y3="-2.546334"
                                 z3="-1.754702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.082842"
                                 y3="2.101234"
                                 z3="2.143894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.078379"
                                 y3="0.308111"
                                 z3="1.133043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.02362"
                                 y3="-0.527129"
                                 z3="-0.675145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="2.387872"
                                 y3="-2.133421"
                                 z3="-1.249386">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="5.044496"
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                                 z3="1.414548">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
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                              <property dictRef="g:atomicType">
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                                 z3="-1.889562">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-2.211265"
                                 y3="-0.516147"
                                 z3="0.566878">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.459698"
                                 y3="0.781353"
                                 z3="-1.776238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.254025"
                                 y3="0.117023"
                                 z3="-0.649289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-1.628574"
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                           <atom elementType="C"
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                                 y3="-0.157192"
                                 z3="-0.161515">
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                                 y3="-0.921447"
                                 z3="-0.430467">
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                                 x3="1.346552"
                                 y3="1.010893"
                                 z3="0.667916">
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                                 y3="-0.529952"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a21"
                                 x3="2.583451"
                                 y3="1.397351"
                                 z3="1.1714">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a22"
                                 x3="-7.707111"
                                 y3="0.992704"
                                 z3="0.459659">
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                              </property>
                           </atom>
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                                 id="a23"
                                 x3="3.738814"
                                 y3="0.620574"
                                 z3="0.876216">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a24"
                                 x3="-1.157832"
                                 y3="1.212111"
                                 z3="-0.2198">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-2.14548"
                                 y3="-0.903229"
                                 z3="-2.236219">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a26"
                                 x3="-1.451966"
                                 y3="0.684451"
                                 z3="-2.643742">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-2.395751"
                                 y3="-1.569456"
                                 z3="0.245497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.389378"
                                 y3="1.859855"
                                 z3="-1.545008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.009363"
                                 y3="0.674285"
                                 z3="-2.728311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.417608"
                                 y3="-0.974185"
                                 z3="-0.847654">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a31"
                                 x3="0.01627"
                                 y3="-1.389574"
                                 z3="-1.251006">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a32"
                                 x3="-0.651463"
                                 y3="-0.999848"
                                 z3="2.020022">
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                                 x3="-2.316036"
                                 y3="-0.998461"
                                 z3="2.675826">
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                           </atom>
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                                 id="a35"
                                 x3="-6.583696"
                                 y3="-0.872852"
                                 z3="0.200536">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a36"
                                 x3="-5.941368"
                                 y3="0.204208"
                                 z3="1.494365">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a37"
                                 x3="0.466819"
                                 y3="1.608147"
                                 z3="0.91464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a38"
                                 x3="4.540045"
                                 y3="-1.12623"
                                 z3="-0.135549">
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                              </property>
                           </atom>
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                                 id="a39"
                                 x3="2.690361"
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                                 z3="1.797939">
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                                 id="a40"
                                 x3="-8.437979"
                                 y3="0.573357"
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                              </property>
                           </atom>
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                                 id="a41"
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                                 x3="-8.153317"
                                 y3="0.975478"
                                 z3="-0.549538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
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                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
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                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                        </bondArray>
                        <formula concise="C14H19N3O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.1662999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19N3O6/c1-3-22-14-7-6-11(9(2)23-14)15-12-5-4-10(16(18)19)8-13(12)17(20)21/h4-5,8-9,11,14-15H,3,6-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,15,17,21,19,11,13,20,12,23,10,16,18,14,7,9,8,5,6,3,4,2,1/E:(18,19)(20,21)/CRV:4.3,5.3,8.3,10.3,12.3,13.3,18.1,19.1,20.1,21.1/rA:42OOO1O1O1O1NNNCCCCCCC3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s10;s1s10;s11;s1s2s13;s12;s7;s2;s8s16;s16;s18;s19;s17;s9s20s21;s10;s11;s11;s12;s13;s13;s14;s7;s15;s15;s15;s17;s17;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.361721 0.000000 7.870322 9.709465 0.000000 5.975997 7.626316 2.275553 0.000000 8.908120 10.965591 6.260444 7.178533 0.000000 9.582091 11.686280 4.781048 6.312901 2.286526 0.000000 3.777078 5.625521 4.238856 2.617426 6.397751 6.418844 0.000000 6.601785 8.439482 1.287437 1.316434 6.058838 5.025623 2.953848 0.000000 8.609556 10.701185 5.008093 6.105949 1.295501 1.292695 5.699219 4.916219 0.000000 2.463151 4.219673 5.703399 3.924118 7.198541 7.578608 1.471519 4.416516 6.705463 0.000000 2.900494 3.765007 6.278953 4.262123 8.428054 8.678345 2.461172 5.035340 7.880347 1.552265 0.000000 1.472883 3.684812 6.454383 4.631861 7.908328 8.349739 2.515658 5.202543 7.467194 1.566799 2.549477 0.000000 2.473130 2.402198 7.809102 5.762294 9.491285 9.983125 3.838119 6.554964 9.086521 2.558964 1.544967 2.955044 0.000000 1.493300 1.421886 8.302468 6.208854 9.945655 10.486744 4.279244 7.038424 9.568578 2.941810 2.524863 2.460251 1.530459 0.000000 2.403696 4.756819 6.572158 5.141516 7.195751 7.794199 3.102679 5.409674 6.867336 2.606968 3.944676 1.528695 4.367513 3.764677 0.000000 4.759218 6.750346 3.712238 2.872179 5.057932 5.079866 1.367287 2.554969 4.332020 2.549796 3.687625 3.495225 5.009220 5.471039 3.553957 0.000000 2.925043 1.485321 10.514792 8.434558 11.769319 12.507094 6.533315 9.265683 11.524246 5.197552 4.966375 4.259401 3.771463 2.442958 5.053909 7.636046 0.000000 6.088802 8.070255 2.376739 2.392336 4.793187 4.183869 2.465258 1.462738 3.771375 3.868718 4.806083 4.732894 6.246452 6.735723 4.712407 1.455572 8.926684 0.000000 4.902270 6.930507 4.834586 4.305038 4.162597 4.806291 2.459003 3.827154 3.772620 3.037892 4.342302 3.872999 5.396908 5.822414 3.580794 1.441324 7.804018 2.458661 0.000000 7.200269 9.251120 2.721498 3.639522 3.634202 2.773029 3.752839 2.439371 2.478596 5.051440 6.076495 5.882175 7.466769 7.965678 5.609319 2.503208 10.096672 1.411270 2.832704 0.000000 6.211696 8.257050 5.006274 5.089926 2.772752 3.660934 3.729634 4.285418 2.499982 4.427598 5.696071 5.197713 6.751864 7.190635 4.685382 2.477831 9.101687 2.824421 1.390239 2.456132 0.000000 4.292139 2.421514 11.965430 9.877279 12.947910 13.818894 7.914146 10.705241 12.787368 6.520477 6.178865 5.700215 4.804625 3.731003 6.438550 8.990932 1.526447 10.322829 9.056076 11.466015 10.323080 0.000000 7.244560 9.325097 4.119970 4.813765 2.367651 2.374269 4.228458 3.731986 1.470797 5.264671 6.437472 6.065581 7.673326 8.152682 5.590880 2.861261 10.167088 2.425737 2.432829 1.398479 1.423159 11.459547 0.000000 2.676204 4.353428 6.241521 4.717344 6.732280 7.416882 2.125731 4.982434 6.416594 1.104972 2.173707 2.171511 2.811875 3.312113 2.820240 2.717136 5.400638 4.151783 2.664670 5.123983 3.995866 6.588085 5.052555 0.000000 3.356806 4.141810 5.986175 3.797899 8.969996 8.969455 2.660957 4.799843 8.292526 2.179913 1.110764 2.830462 2.185536 2.829351 4.267849 3.996900 5.180949 4.888797 4.928707 6.255708 6.266364 6.464833 6.828920 3.084812 0.000000 3.885364 4.576214 6.143012 4.301119 8.223895 8.432783 2.717254 4.962759 7.667724 2.186515 1.104555 3.510848 2.189279 3.485880 4.773474 3.720341 5.890209 4.721905 4.348028 5.913455 5.598939 6.989490 6.272032 2.498087 1.779821 0.000000 2.125770 3.966735 6.242502 4.266962 8.544426 8.724899 2.749733 5.043390 7.967906 2.181450 2.761308 1.116593 3.278063 2.664213 2.182730 3.873723 4.389933 4.883925 4.565246 6.137729 5.869556 5.900939 6.544229 3.079945 2.581745 3.783983 0.000000 2.730844 2.572466 8.290382 6.397802 9.243634 9.960837 4.216951 7.029243 8.976403 2.868083 2.197528 3.390191 1.105250 2.141820 4.587168 5.190171 4.011884 6.516637 5.295923 7.611925 6.577801 4.838746 7.629500 2.674986 3.108004 2.518404 3.994167 0.000000 3.429789 2.689069 8.348099 6.238913 10.413585 10.807714 4.641663 7.141082 9.963084 3.517915 2.190846 3.938090 1.104554 2.166271 5.402633 5.856256 4.048977 6.991079 6.350865 8.249557 7.693878 4.892635 8.545745 3.835768 2.490937 2.558816 4.059759 1.786103 0.000000 2.109870 2.110422 8.130729 5.945970 10.424304 10.757936 4.420040 6.915184 9.933311 3.319595 2.815518 2.660573 2.204943 1.121090 4.001160 5.706551 2.668860 6.828135 6.281961 8.134799 7.662610 4.049513 8.487769 3.974951 2.663778 3.843441 2.374286 3.094405 2.533966 0.000000 4.289310 5.973741 3.741990 1.760825 7.027178 6.731641 1.037795 2.485519 6.184539 2.169506 2.657554 3.004911 4.131724 4.568076 3.735704 2.019768 6.844514 2.561835 3.348754 3.967299 4.497268 8.261491 4.735304 3.034908 2.424941 2.897759 2.844244 4.716319 4.758956 4.471523 0.000000 3.384872 5.736312 5.688317 4.498341 6.520299 6.912905 2.807415 4.605602 6.077484 2.875283 4.309609 2.185996 5.046826 4.620723 1.103367 2.975564 6.075824 3.912495 3.140595 4.740677 4.114776 7.495811 4.817530 3.188413 4.511875 5.022785 2.552633 5.327619 6.051849 4.733717 3.361157 0.000000 2.633713 4.879304 7.091732 5.816866 6.770929 7.681731 3.518943 5.930675 6.631145 2.886319 4.272748 2.177494 4.551797 4.075369 1.104431 3.736492 5.250433 5.001905 3.332320 5.726608 4.333134 6.491722 5.442451 2.655324 4.833513 4.974276 3.103339 4.501376 5.643903 4.571100 4.347265 1.798035 0.000000 2.650980 4.826533 7.342314 5.890954 8.039555 8.634437 4.087338 6.230744 7.738727 3.548714 4.714411 2.165933 4.929155 4.007055 1.102976 4.586803 4.789328 5.645620 4.635057 6.521843 5.657577 6.159531 6.520819 3.822657 4.915928 5.645937 2.497777 5.209363 5.905093 4.102695 4.583954 1.789102 1.783412 0.000000 3.306392 2.123385 10.382953 8.240456 12.195488 12.751171 6.627287 9.174984 11.845429 5.417955 5.091171 4.402226 4.050110 2.670097 5.278900 7.813291 1.112037 9.003532 8.164298 10.241287 9.493838 2.193058 10.451846 5.827843 5.063246 6.070400 4.245723 4.551733 4.195112 2.408507 6.777428 6.206291 5.687043 4.935155 0.000000 2.599192 2.118966 10.318819 8.352216 11.205079 12.025625 6.345185 9.075733 11.017239 5.047896 5.153437 3.910603 4.145917 2.729465 4.395037 7.328372 1.105499 8.631912 7.378858 9.723162 8.613967 2.193215 9.708831 5.180391 5.436216 6.124484 4.156556 4.300187 4.667398 3.032410 6.750604 5.450612 4.526635 3.998162 1.801842 0.000000 4.205578 6.165448 5.822004 4.998998 4.802277 5.764321 2.706907 4.729987 4.640891 2.709225 4.044092 3.435942 4.831350 5.191887 3.150094 2.189771 7.036685 3.454843 1.091565 3.924075 2.142543 8.209684 3.418001 2.020714 4.801982 4.146931 4.328881 4.580773 5.846315 5.799289 3.725499 3.045334 2.646901 4.200054 7.508332 6.585741 0.000000 8.176754 10.215851 2.353231 3.936822 3.988359 2.456243 4.634342 2.624294 2.704054 6.007873 6.942288 6.815115 8.386097 8.896364 6.552342 3.489091 11.048108 2.172356 3.925717 1.093016 3.450339 12.443352 2.171857 6.159606 7.011334 6.743426 6.960382 8.589472 9.113543 8.987200 4.666706 5.622652 6.740939 7.411208 11.131701 10.690497 5.017060 0.000000 6.623106 8.615005 6.063270 6.170119 2.424473 3.979421 4.625991 5.377329 2.695420 5.094675 6.378850 5.779076 7.270777 7.676013 5.137181 3.473970 9.432009 3.917155 2.170393 3.433313 1.093172 10.562812 2.173705 4.476016 7.059448 6.281305 6.568789 6.951314 8.244593 8.255673 5.473778 4.692428 4.571598 6.052054 9.926881 8.884589 2.486940 4.336841 0.000000 4.990930 3.395685 12.662875 10.586136 13.641336 14.518841 8.685329 11.419394 13.492376 7.334373 7.093213 6.350480 5.790975 4.587063 6.938625 9.746036 2.172323 11.055337 9.807418 12.188158 11.052189 1.105215 12.180546 7.439997 7.308294 7.962304 6.477950 5.877160 5.904015 4.759070 9.011778 7.988688 7.027500 6.496288 2.545417 2.543901 8.968495 13.154270 11.276699 0.000000 4.421389 2.668557 12.206277 10.195912 12.674416 13.707375 8.042688 10.927405 12.616423 6.598406 6.345686 5.889561 4.932185 4.030757 6.525967 9.019816 2.172800 10.409869 8.919645 11.475194 10.126391 1.103437 11.342180 6.479886 6.805799 7.070786 6.283125 4.715335 5.112958 4.603381 8.509831 7.615287 6.391326 6.326779 3.107060 2.535648 7.993578 12.493092 10.261353 1.791857 0.000000 4.870436 2.674661 12.263125 10.108200 13.554254 14.346345 8.268348 11.012343 13.343275 6.886411 6.298373 6.227304 4.855156 3.993917 7.149459 9.418053 2.178446 10.720710 9.577628 11.917094 10.881993 1.103574 11.982551 7.007249 6.516789 7.026983 6.344945 4.946534 4.691494 4.224403 8.533913 8.172048 7.256116 6.955088 2.538236 3.108876 8.766460 12.872840 11.172084 1.793379 1.788943 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5367100 0.0979656 0.0878450</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= 250 250 250 250 251 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 15576 NPrTT= 79941 LenC2= 12561 LenP2D= 39249.</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= 268 RedAO= T EigKep= 3.07D-04 NBF= 268</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</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= 252 252 252 252 252 MxSgAt= 42 MxSgA2= 42.</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">-1158.24788360804</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.36548725102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117603642982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.43958089545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.925906355566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.64729688890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.207715993446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.17709009327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.470206795635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.81016208182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.633071988558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.84049791264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030335830814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.86594691848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025449005846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.86737534341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001428424927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.86806628835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000690944941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.86829814142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000231853071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.86838636045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088219026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.86841721805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030857600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.86842702416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009806112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.86842883683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001812669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.86836265950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000066177332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.86836567765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003018158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.86836399181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001685839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.86836591049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001918677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.86836611715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000206662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.86836612582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.86836612635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.86836612641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.86836612648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.86836612652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-1158.86836613</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.155058106916e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.634764346076e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.357991661028e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      237322 IEndB=      237322 NGot=   402653184 MDV=   402504595</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402504595 LenY=   402432330</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.10026428e+00 2.10650467e-02 -3.92143429e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004589235 0.003481166 0.009068011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007598361 0.004890932 -0.012512947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.089419800 -0.041719974 -0.009142487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.080578459 -0.036364900 -0.039035509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008439455 0.083668292 0.052192873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.083071310 -0.051209811 -0.016403327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020833617 0.003138600 -0.003117586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006664656 0.060338717 0.037304943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.058909787 -0.027684014 -0.029488303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009746662 -0.005587910 -0.001724933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005198586 0.004446842 -0.007447921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006145402 0.006217351 0.003991619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004359073 0.002375433 -0.008681673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002074624 0.018819996 0.000292488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003475717 -0.006388537 0.007501231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001748344 -0.006920152 -0.004509405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001666767 0.007313710 0.001070896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004684386 0.019711614 0.013384066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014404213 -0.006814032 -0.007362438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012533332 -0.011981386 -0.005042923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018744963 0.010612490 0.010185089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006923083 0.002498518 0.003457255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018374130 0.002380869 -0.002253336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004266121 -0.013876855 -0.005735863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000516820 -0.002588185 0.002909431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000033963 -0.000835388 0.002527167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005968509 -0.002014913 -0.002390903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000422207 -0.005951495 0.003730549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000099864 -0.002707232 0.001451416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000087576 -0.006468963 -0.005916836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008569333 0.008938189 0.006682064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005152174 -0.002529011 -0.000271191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000095928 0.004633546 -0.002341513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002048075 -0.002900455 -0.000173094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003478306 -0.005335224 0.001784461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003846225 -0.002294243 0.002090614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004321851 0.000139164 0.001761816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006998811 0.003925551 0.001147830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000172386 -0.002944625 -0.001870353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004382895 -0.001480608 0.004831291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003279676 0.001306997 0.001907190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001432900 -0.002240068 -0.003849761</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.089419800</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020689025</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.90596960304</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.90597805775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008454715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.90597792259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000135167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.90597805129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000128706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.90597809381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.90597809867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.90597809910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.90597809916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.90597809920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-1158.90597810</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.153712260280e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.572076155420e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.327538946248e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      237322 IEndB=      237322 NGot=   402653184 MDV=   402504595</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402504595 LenY=   402432330</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="268">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="268">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="268">-18.814622 -18.813246 -18.800954 -18.800819 -18.781848 -18.781029 -14.226101 -14.213352 -14.064959 -10.017360 -10.011279 -9.999562 -9.986266 -9.979584 -9.976496 -9.962565 -9.960103 -9.953345 -9.952760 -9.932607 -9.919864 -9.907355 -9.894638 -1.120769 -1.109882 -0.981951 -0.965461 -0.954515 -0.931287 -0.912507 -0.838519 -0.781462 -0.760228 -0.741133 -0.730843 -0.693003 -0.674758 -0.669538 -0.639205 -0.612611 -0.586742 -0.570683 -0.563215 -0.555845 -0.541860 -0.521814 -0.503475 -0.493680 -0.484232 -0.481924 -0.475093 -0.470911 -0.467618 -0.466087 -0.446820 -0.439398 -0.437217 -0.428969 -0.420332 -0.416694 -0.409425 -0.390658 -0.387103 -0.378342 -0.371612 -0.364468 -0.356881 -0.354353 -0.343628 -0.338819 -0.334280 -0.325504 -0.322842 -0.317332 -0.290440 -0.285609 -0.284505 -0.280428 -0.274628 -0.267927 -0.259555 -0.255011 -0.240105 -0.238120 -0.233292 -0.220441 -0.152758 -0.138051 -0.072695 -0.049171 0.029179 0.035777 0.045884 0.053117 0.057556 0.064153 0.068374 0.072896 0.083272 0.087347 0.095874 0.102320 0.106014 0.110435 0.115101 0.118647 0.127787 0.134032 0.137975 0.141446 0.145590 0.146367 0.153353 0.156136 0.157501 0.162154 0.166293 0.167309 0.172633 0.177851 0.180270 0.185966 0.187183 0.191625 0.198588 0.211138 0.213892 0.225602 0.236080 0.239076 0.247522 0.251434 0.258814 0.262576 0.269145 0.270715 0.273669 0.284091 0.287041 0.291506 0.296011 0.300288 0.308249 0.315293 0.326336 0.329963 0.332423 0.333867 0.348699 0.354127 0.362257 0.362829 0.366410 0.370874 0.374015 0.377918 0.388286 0.405471 0.412270 0.427366 0.436709 0.445790 0.448217 0.457977 0.462678 0.467129 0.481178 0.487366 0.503478 0.515391 0.522379 0.531443 0.534829 0.545996 0.555977 0.559154 0.571362 0.580941 0.596817 0.604488 0.610725 0.632957 0.654400 0.667944 0.674328 0.677910 0.690090 0.711495 0.721946 0.740135 0.770666 0.786843 0.800928 0.808989 0.818953 0.835208 0.839057 0.853913 0.858499 0.879099 0.887428 0.894346 0.900285 0.916508 0.926504 0.938749 0.940793 0.959173 0.971454 0.986050 0.995080 1.004229 1.031868 1.033698 1.057518 1.065323 1.070722 1.081023 1.090640 1.092746 1.108493 1.115747 1.141099 1.162717 1.170900 1.174365 1.196051 1.240266 1.242122 1.267402 1.277792 1.290186 1.312643 1.342534 1.385862 1.397429 1.426550 1.436773 1.529561 1.567658 1.600183 1.717391 1.727629 1.771537 1.811729 22.224326 22.417606 22.494515 22.521385 22.533775 22.544905 22.560621 22.614353 22.619374 22.622475 22.629334 22.649589 22.674773 22.729496 31.325628 31.352306 31.518764 41.440194 41.448094 41.530428 41.536092 41.562213 41.564703</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.153712260280D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8592.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Mar  3 17:27:02 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.257722 -0.255828 -0.169988 -0.245709 -0.191020 -0.186170 -0.406809 0.043632 0.028195 -0.060225 -0.489950 -0.002998 -0.435913 0.023863 -0.739041 0.354701 -0.216693 0.196824 -0.260747 -0.533799 -0.439029 -0.689696 0.416405 0.212142 0.208367 0.245990 0.203324 0.234196 0.229100 0.197695 0.347945 0.228977 0.226348 0.243151 0.184554 0.230773 0.242519 0.327816 0.288143 0.207021 0.233185 0.226474</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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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="268">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</array>
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                               delimiter="|"
                               dictRef="cc:occupation"
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                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.1662999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H19N3O6/c1-3-22-14-7-6-11(9(2)23-14)15-12-5-4-10(16(18)19)8-13(12)17(20)21/h4-5,8-9,11,14-15H,3,6-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,15,17,21,19,11,13,20,12,23,10,16,18,14,7,9,8,5,6,3,4,2,1/E:(18,19)(20,21)/CRV:4.3,5.3,8.3,10.3,12.3,13.3,18.1,19.1,20.1,21.1/rA:42OOO1O1O1O1NNNCCCCCCC3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s10;s1s10;s11;s1s2s13;s12;s7;s2;s8s16;s16;s18;s19;s17;s9s20s21;s10;s11;s11;s12;s13;s13;s14;s7;s15;s15;s15;s17;s17;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266675</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H19N3O6)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.49003"
                        y3="0.21195"
                        z3="0.63026"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.48458"
                        y3="0.80999"
                        z3="-0.48412"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.48978"
                        y3="-2.76614"
                        z3="-1.45666"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.24456"
                        y3="-2.54633"
                        z3="-1.7547"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.08284"
                        y3="2.10123"
                        z3="2.14389"/>
                  <atom elementType="O"
                        id="a6"
                        x3="6.07838"
                        y3="0.30811"
                        z3="1.13304"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.02362"
                        y3="-0.52713"
                        z3="-0.67515"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.38787"
                        y3="-2.13342"
                        z3="-1.24939"/>
                  <atom elementType="N"
                        id="a9"
                        x3="5.0445"
                        y3="1.03123"
                        z3="1.41455"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.31518"
                        y3="0.16185"
                        z3="-0.52501"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.05501"
                        y3="0.14817"
                        z3="-1.88956"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.21127"
                        y3="-0.51615"
                        z3="0.56688"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.4597"
                        y3="0.78135"
                        z3="-1.77624"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.25403"
                        y3="0.11702"
                        z3="-0.64929"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.62857"
                        y3="-0.48891"
                        z3="1.9799"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.18832"
                        y3="-0.15719"
                        z3="-0.16152"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-6.41179"
                        y3="0.18587"
                        z3="0.49412"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.39757"
                        y3="-0.92145"
                        z3="-0.43047"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.34655"
                        y3="1.01089"
                        z3="0.66792"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.65121"
                        y3="-0.52995"
                        z3="0.08605"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.58345"
                        y3="1.39735"
                        z3="1.1714"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-7.70711"
                        y3="0.9927"
                        z3="0.45966"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.73881"
                        y3="0.62057"
                        z3="0.87622"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.15783"
                        y3="1.21211"
                        z3="-0.2198"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.14548"
                        y3="-0.90323"
                        z3="-2.23622"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.45197"
                        y3="0.68445"
                        z3="-2.64374"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.39575"
                        y3="-1.56946"
                        z3="0.2455"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.38938"
                        y3="1.85986"
                        z3="-1.54501"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.00936"
                        y3="0.67429"
                        z3="-2.72831"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.41761"
                        y3="-0.97419"
                        z3="-0.84765"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.01627"
                        y3="-1.38957"
                        z3="-1.25101"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.65146"
                        y3="-0.99985"
                        z3="2.02002"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.50585"
                        y3="0.55186"
                        z3="2.32848"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.31604"
                        y3="-0.99846"
                        z3="2.67583"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.5837"
                        y3="-0.87285"
                        z3="0.20054"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.94137"
                        y3="0.20421"
                        z3="1.49437"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.46682"
                        y3="1.60815"
                        z3="0.91464"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.54005"
                        y3="-1.12623"
                        z3="-0.13555"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.69036"
                        y3="2.28676"
                        z3="1.79794"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.43798"
                        y3="0.57336"
                        z3="1.17484"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.51287"
                        y3="2.04349"
                        z3="0.73479"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-8.15332"
                        y3="0.97548"
                        z3="-0.54954"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
               </bondArray>
               <formula concise="C14H19N3O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.1662999999998</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/C14H19N3O6/c1-3-22-14-7-6-11(9(2)23-14)15-12-5-4-10(16(18)19)8-13(12)17(20)21/h4-5,8-9,11,14-15H,3,6-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,15,17,21,19,11,13,20,12,23,10,16,18,14,7,9,8,5,6,3,4,2,1/E:(18,19)(20,21)/CRV:4.3,5.3,8.3,10.3,12.3,13.3,18.1,19.1,20.1,21.1/rA:42OOO1O1O1O1NNNCCCCCCC3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s10;s1s10;s11;s1s2s13;s12;s7;s2;s8s16;s16;s18;s19;s17;s9s20s21;s10;s11;s11;s12;s13;s13;s14;s7;s15;s15;s15;s17;s17;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14327.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=000266675-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000266675</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 15.9949146 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 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="42">0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000291 0.000068 0.079404 0.024500</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.388590e-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">1931.9189675225</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">268</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">628</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">268</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">86</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">86</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.49003"
                                 y3="0.211951"
                                 z3="0.63026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.484582"
                                 y3="0.809992"
                                 z3="-0.484117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.489778"
                                 y3="-2.766142"
                                 z3="-1.456656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.244562"
                                 y3="-2.546334"
                                 z3="-1.754702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.082842"
                                 y3="2.101234"
                                 z3="2.143894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.078379"
                                 y3="0.308111"
                                 z3="1.133043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.02362"
                                 y3="-0.527129"
                                 z3="-0.675145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.387872"
                                 y3="-2.133421"
                                 z3="-1.249386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.044496"
                                 y3="1.03123"
                                 z3="1.414548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.315184"
                                 y3="0.16185"
                                 z3="-0.52501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.055006"
                                 y3="0.14817"
                                 z3="-1.889562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.211265"
                                 y3="-0.516147"
                                 z3="0.566878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.459698"
                                 y3="0.781353"
                                 z3="-1.776238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.254025"
                                 y3="0.117023"
                                 z3="-0.649289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.628574"
                                 y3="-0.488907"
                                 z3="1.979903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.188322"
                                 y3="-0.157192"
                                 z3="-0.161515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.411786"
                                 y3="0.185867"
                                 z3="0.494115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.397566"
                                 y3="-0.921447"
                                 z3="-0.430467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.346552"
                                 y3="1.010893"
                                 z3="0.667916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.651209"
                                 y3="-0.529952"
                                 z3="0.086053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.583451"
                                 y3="1.397351"
                                 z3="1.1714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.707111"
                                 y3="0.992704"
                                 z3="0.459659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.738814"
                                 y3="0.620574"
                                 z3="0.876216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.157832"
                                 y3="1.212111"
                                 z3="-0.2198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.14548"
                                 y3="-0.903229"
                                 z3="-2.236219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.451966"
                                 y3="0.684451"
                                 z3="-2.643742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.395751"
                                 y3="-1.569456"
                                 z3="0.245497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.389378"
                                 y3="1.859855"
                                 z3="-1.545008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.009363"
                                 y3="0.674285"
                                 z3="-2.728311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.417608"
                                 y3="-0.974185"
                                 z3="-0.847654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.01627"
                                 y3="-1.389574"
                                 z3="-1.251006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.651463"
                                 y3="-0.999848"
                                 z3="2.020022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.50585"
                                 y3="0.551863"
                                 z3="2.328475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.316036"
                                 y3="-0.998461"
                                 z3="2.675826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.583696"
                                 y3="-0.872852"
                                 z3="0.200536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.941368"
                                 y3="0.204208"
                                 z3="1.494365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.466819"
                                 y3="1.608147"
                                 z3="0.91464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.540045"
                                 y3="-1.12623"
                                 z3="-0.135549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.690361"
                                 y3="2.286758"
                                 z3="1.797939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.437979"
                                 y3="0.573357"
                                 z3="1.174838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.512869"
                                 y3="2.043487"
                                 z3="0.734792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.153317"
                                 y3="0.975478"
                                 z3="-0.549538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                        </bondArray>
                        <formula concise="C14H19N3O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.1662999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19N3O6/c1-3-22-14-7-6-11(9(2)23-14)15-12-5-4-10(16(18)19)8-13(12)17(20)21/h4-5,8-9,11,14-15H,3,6-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,15,17,21,19,11,13,20,12,23,10,16,18,14,7,9,8,5,6,3,4,2,1/E:(18,19)(20,21)/CRV:4.3,5.3,8.3,10.3,12.3,13.3,18.1,19.1,20.1,21.1/rA:42OOO1O1O1O1NNNCCCCCCC3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s10;s1s10;s11;s1s2s13;s12;s7;s2;s8s16;s16;s18;s19;s17;s9s20s21;s10;s11;s11;s12;s13;s13;s14;s7;s15;s15;s15;s17;s17;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.361721 0.000000 7.870322 9.709465 0.000000 5.975997 7.626316 2.275553 0.000000 8.908121 10.965592 6.260444 7.178533 0.000000 9.582092 11.686281 4.781049 6.312901 2.286527 0.000000 3.777078 5.625521 4.238856 2.617426 6.397752 6.418844 0.000000 6.601785 8.439482 1.287437 1.316434 6.058838 5.025623 2.953848 0.000000 8.609556 10.701185 5.008093 6.105949 1.295502 1.292695 5.699219 4.916219 0.000000 2.463151 4.219673 5.703399 3.924118 7.198541 7.578608 1.471520 4.416516 6.705463 0.000000 2.900494 3.765007 6.278953 4.262122 8.428054 8.678345 2.461172 5.035340 7.880347 1.552265 0.000000 1.472883 3.684812 6.454383 4.631861 7.908329 8.349739 2.515657 5.202543 7.467194 1.566799 2.549477 0.000000 2.473130 2.402197 7.809102 5.762294 9.491286 9.983125 3.838120 6.554964 9.086521 2.558964 1.544967 2.955044 0.000000 1.493300 1.421885 8.302468 6.208854 9.945655 10.486744 4.279244 7.038424 9.568578 2.941809 2.524863 2.460251 1.530459 0.000000 2.403696 4.756819 6.572158 5.141516 7.195751 7.794199 3.102679 5.409674 6.867336 2.606969 3.944676 1.528696 4.367513 3.764677 0.000000 4.759218 6.750346 3.712238 2.872178 5.057933 5.079867 1.367287 2.554969 4.332020 2.549796 3.687624 3.495225 5.009220 5.471038 3.553957 0.000000 2.925043 1.485321 10.514791 8.434558 11.769319 12.507094 6.533314 9.265683 11.524245 5.197552 4.966374 4.259401 3.771463 2.442958 5.053910 7.636045 0.000000 6.088803 8.070255 2.376739 2.392337 4.793187 4.183869 2.465258 1.462738 3.771375 3.868719 4.806083 4.732894 6.246453 6.735723 4.712407 1.455573 8.926684 0.000000 4.902270 6.930507 4.834586 4.305037 4.162597 4.806291 2.459003 3.827154 3.772620 3.037892 4.342301 3.872999 5.396908 5.822413 3.580794 1.441324 7.804017 2.458661 0.000000 7.200269 9.251120 2.721499 3.639523 3.634202 2.773029 3.752839 2.439371 2.478596 5.051440 6.076495 5.882175 7.466770 7.965678 5.609319 2.503208 10.096672 1.411270 2.832704 0.000000 6.211697 8.257051 5.006274 5.089926 2.772752 3.660934 3.729634 4.285418 2.499982 4.427598 5.696071 5.197713 6.751864 7.190635 4.685382 2.477832 9.101686 2.824421 1.390239 2.456132 0.000000 4.292138 2.421514 11.965430 9.877279 12.947910 13.818895 7.914146 10.705240 12.787368 6.520477 6.178865 5.700215 4.804625 3.731003 6.438550 8.990931 1.526447 10.322829 9.056076 11.466015 10.323080 0.000000 7.244560 9.325096 4.119970 4.813765 2.367651 2.374270 4.228457 3.731986 1.470797 5.264671 6.437472 6.065580 7.673326 8.152681 5.590879 2.861261 10.167087 2.425736 2.432829 1.398479 1.423158 11.459546 0.000000 2.676204 4.353427 6.241521 4.717344 6.732281 7.416883 2.125731 4.982434 6.416594 1.104971 2.173706 2.171511 2.811875 3.312113 2.820240 2.717136 5.400637 4.151783 2.664670 5.123983 3.995867 6.588085 5.052555 0.000000 3.356805 4.141810 5.986175 3.797899 8.969996 8.969455 2.660957 4.799843 8.292526 2.179913 1.110764 2.830462 2.185536 2.829350 4.267849 3.996899 5.180948 4.888797 4.928707 6.255708 6.266364 6.464833 6.828920 3.084811 0.000000 3.885364 4.576214 6.143012 4.301119 8.223895 8.432783 2.717255 4.962760 7.667724 2.186515 1.104555 3.510848 2.189279 3.485879 4.773474 3.720341 5.890208 4.721905 4.348028 5.913455 5.598940 6.989489 6.272032 2.498086 1.779821 0.000000 2.125770 3.966735 6.242502 4.266962 8.544427 8.724900 2.749733 5.043390 7.967906 2.181451 2.761308 1.116593 3.278063 2.664214 2.182730 3.873723 4.389932 4.883926 4.565246 6.137729 5.869556 5.900938 6.544228 3.079945 2.581745 3.783983 0.000000 2.730844 2.572466 8.290382 6.397802 9.243634 9.960838 4.216952 7.029243 8.976404 2.868083 2.197529 3.390191 1.105251 2.141819 4.587168 5.190170 4.011883 6.516637 5.295923 7.611925 6.577801 4.838746 7.629500 2.674985 3.108004 2.518404 3.994168 0.000000 3.429790 2.689069 8.348099 6.238912 10.413585 10.807714 4.641663 7.141082 9.963085 3.517915 2.190846 3.938090 1.104553 2.166272 5.402634 5.856255 4.048977 6.991079 6.350865 8.249557 7.693879 4.892636 8.545744 3.835768 2.490937 2.558815 4.059760 1.786103 0.000000 2.109870 2.110422 8.130729 5.945970 10.424304 10.757936 4.420039 6.915184 9.933311 3.319595 2.815518 2.660573 2.204943 1.121090 4.001160 5.706550 2.668859 6.828135 6.281960 8.134799 7.662610 4.049512 8.487768 3.974950 2.663778 3.843441 2.374286 3.094405 2.533967 0.000000 4.289310 5.973741 3.741990 1.760825 7.027179 6.731641 1.037795 2.485519 6.184539 2.169506 2.657554 3.004911 4.131724 4.568076 3.735704 2.019768 6.844514 2.561835 3.348754 3.967299 4.497268 8.261491 4.735304 3.034908 2.424941 2.897760 2.844244 4.716319 4.758956 4.471523 0.000000 3.384872 5.736312 5.688318 4.498341 6.520300 6.912905 2.807414 4.605602 6.077485 2.875284 4.309608 2.185996 5.046826 4.620722 1.103366 2.975564 6.075824 3.912495 3.140595 4.740678 4.114777 7.495810 4.817530 3.188413 4.511874 5.022784 2.552633 5.327618 6.051849 4.733717 3.361157 0.000000 2.633713 4.879305 7.091733 5.816866 6.770929 7.681732 3.518943 5.930675 6.631145 2.886320 4.272748 2.177494 4.551797 4.075369 1.104430 3.736492 5.250432 5.001906 3.332321 5.726608 4.333135 6.491722 5.442451 2.655325 4.833513 4.974276 3.103339 4.501377 5.643904 4.571100 4.347265 1.798034 0.000000 2.650981 4.826534 7.342314 5.890955 8.039556 8.634438 4.087338 6.230744 7.738727 3.548715 4.714411 2.165933 4.929156 4.007056 1.102977 4.586803 4.789328 5.645621 4.635057 6.521843 5.657578 6.159531 6.520819 3.822658 4.915928 5.645938 2.497777 5.209364 5.905094 4.102695 4.583954 1.789101 1.783412 0.000000 3.306392 2.123385 10.382953 8.240456 12.195488 12.751172 6.627287 9.174984 11.845430 5.417956 5.091172 4.402226 4.050110 2.670098 5.278901 7.813291 1.112038 9.003532 8.164299 10.241287 9.493839 2.193058 10.451846 5.827843 5.063246 6.070401 4.245723 4.551734 4.195112 2.408507 6.777428 6.206291 5.687043 4.935156 0.000000 2.599191 2.118966 10.318819 8.352216 11.205079 12.025625 6.345185 9.075732 11.017238 5.047895 5.153437 3.910602 4.145917 2.729465 4.395037 7.328371 1.105500 8.631912 7.378857 9.723161 8.613967 2.193215 9.708831 5.180391 5.436216 6.124483 4.156556 4.300187 4.667398 3.032410 6.750604 5.450611 4.526635 3.998161 1.801843 0.000000 4.205578 6.165448 5.822004 4.998998 4.802277 5.764321 2.706908 4.729988 4.640891 2.709225 4.044092 3.435942 4.831351 5.191887 3.150094 2.189771 7.036684 3.454843 1.091565 3.924075 2.142543 8.209684 3.418001 2.020715 4.801982 4.146931 4.328882 4.580773 5.846315 5.799288 3.725500 3.045334 2.646902 4.200055 7.508333 6.585741 0.000000 8.176753 10.215851 2.353231 3.936821 3.988360 2.456243 4.634342 2.624293 2.704053 6.007873 6.942287 6.815115 8.386097 8.896363 6.552341 3.489091 11.048107 2.172356 3.925716 1.093016 3.450339 12.443351 2.171857 6.159605 7.011333 6.743426 6.960382 8.589472 9.113542 8.987200 4.666705 5.622652 6.740939 7.411208 11.131701 10.690496 5.017059 0.000000 6.623106 8.615005 6.063271 6.170119 2.424473 3.979422 4.625992 5.377329 2.695420 5.094675 6.378850 5.779076 7.270778 7.676013 5.137181 3.473971 9.432008 3.917155 2.170393 3.433313 1.093172 10.562812 2.173706 4.476017 7.059448 6.281305 6.568790 6.951314 8.244593 8.255673 5.473778 4.692429 4.571599 6.052054 9.926881 8.884589 2.486940 4.336841 0.000000 4.990930 3.395686 12.662875 10.586136 13.641337 14.518841 8.685329 11.419394 13.492377 7.334373 7.093213 6.350480 5.790975 4.587063 6.938626 9.746036 2.172324 11.055337 9.807418 12.188159 11.052190 1.105215 12.180546 7.439997 7.308294 7.962303 6.477950 5.877160 5.904015 4.759070 9.011778 7.988688 7.027500 6.496288 2.545418 2.543902 8.968496 13.154270 11.276699 0.000000 4.421389 2.668557 12.206278 10.195913 12.674417 13.707376 8.042689 10.927406 12.616424 6.598406 6.345686 5.889561 4.932185 4.030758 6.525967 9.019816 2.172800 10.409870 8.919645 11.475194 10.126391 1.103437 11.342180 6.479886 6.805799 7.070786 6.283125 4.715335 5.112959 4.603381 8.509832 7.615287 6.391326 6.326779 3.107061 2.535649 7.993578 12.493091 10.261353 1.791857 0.000000 4.870436 2.674661 12.263125 10.108200 13.554254 14.346345 8.268348 11.012343 13.343276 6.886411 6.298373 6.227304 4.855156 3.993917 7.149459 9.418053 2.178446 10.720711 9.577628 11.917094 10.881994 1.103574 11.982550 7.007249 6.516789 7.026983 6.344946 4.946534 4.691495 4.224403 8.533914 8.172048 7.256116 6.955089 2.538237 3.108877 8.766461 12.872840 11.172084 1.793378 1.788944 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H19N3O6</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.274797"
                                 y3="-0.649838"
                                 z3="0.521599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.363659"
                                 y3="-0.343272"
                                 z3="-0.53689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.666164"
                                 y3="3.060259"
                                 z3="0.536409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.398665"
                                 y3="3.070411"
                                 z3="0.345397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.294184"
                                 y3="-2.917195"
                                 z3="-0.365122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.293206"
                                 y3="-0.907092"
                                 z3="0.070357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.123042"
                                 y3="0.845071"
                                 z3="-0.175723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.555285"
                                 y3="2.441843"
                                 z3="0.333917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.251376"
                                 y3="-1.640977"
                                 z3="-0.146584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.183126"
                                 y3="0.222444"
                                 z3="-0.443363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.012563"
                                 y3="1.164533"
                                 z3="-1.356615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.973863"
                                 y3="-0.059256"
                                 z3="0.879604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.431654"
                                 y3="0.605749"
                                 z3="-1.603317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.119157"
                                 y3="0.291622"
                                 z3="-0.27254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.298339"
                                 y3="-1.047313"
                                 z3="1.830561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.350442"
                                 y3="0.242903"
                                 z3="-0.156878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.195388"
                                 y3="-0.585682"
                                 z3="0.66961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.569651"
                                 y3="1.000712"
                                 z3="0.083842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.515425"
                                 y3="-1.171354"
                                 z3="-0.380645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.837911"
                                 y3="0.381688"
                                 z3="0.086613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.766322"
                                 y3="-1.778001"
                                 z3="-0.382454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.522767"
                                 y3="-1.165621"
                                 z3="0.18818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.930568"
                                 y3="-0.9939"
                                 z3="-0.147725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.049629"
                                 y3="-0.743933"
                                 z3="-0.962261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.082158"
                                 y3="2.161541"
                                 z3="-0.871922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.485086"
                                 y3="1.309794"
                                 z3="-2.316151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.135377"
                                 y3="0.92006"
                                 z3="1.391106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.391114"
                                 y3="-0.331247"
                                 z3="-2.188102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.039648"
                                 y3="1.332861"
                                 z3="-2.170494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.249901"
                                 y3="1.213473"
                                 z3="0.351911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.159925"
                                 y3="1.866603"
                                 z3="0.003529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.300187"
                                 y3="-0.690101"
                                 z3="2.136354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.19602"
                                 y3="-2.037439"
                                 z3="1.352077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.91504"
                                 y3="-1.172943"
                                 z3="2.73635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.342253"
                                 y3="0.378501"
                                 z3="1.203846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.6594"
                                 y3="-1.283458"
                                 z3="1.338905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.630175"
                                 y3="-1.787774"
                                 z3="-0.547599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.733898"
                                 y3="0.980165"
                                 z3="0.270232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.878077"
                                 y3="-2.851609"
                                 z3="-0.555377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="8.185215"
                                 y3="-1.370389"
                                 z3="1.04884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.354559"
                                 y3="-2.110936"
                                 z3="-0.355565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.035274"
                                 y3="-0.462052"
                                 z3="-0.490201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                        </bondArray>
                        <formula concise="C14H19N3O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.1662999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19N3O6/c1-3-22-14-7-6-11(9(2)23-14)15-12-5-4-10(16(18)19)8-13(12)17(20)21/h4-5,8-9,11,14-15H,3,6-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,15,17,21,19,11,13,20,12,23,10,16,18,14,7,9,8,5,6,3,4,2,1/E:(18,19)(20,21)/CRV:4.3,5.3,8.3,10.3,12.3,13.3,18.1,19.1,20.1,21.1/rA:42OOO1O1O1O1NNNCCCCCCC3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s10;s1s10;s11;s1s2s13;s12;s7;s2;s8s16;s16;s18;s19;s17;s9s20s21;s10;s11;s11;s12;s13;s13;s14;s7;s15;s15;s15;s17;s17;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5367101 0.0979656 0.0878450</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= 15576 NPrTT= 79941 LenC2= 12561 LenP2D= 39249.</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= 268 RedAO= T EigKep= 3.07D-04 NBF= 268</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</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= 249 250 250 250 250 MxSgAt= 42 MxSgA2= 42.</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">-1158.24882092046</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.38486585013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136044929668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.43532517340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.949540676732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.60949955874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.174174385344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.03863698889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.570862569851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.85814215714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.819505168248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.86723848574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009096328598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.89938698660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032148500860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.89982818771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000441201113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.90509871732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005270529608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.90538182868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000283111363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.90575020725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000368378568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.90579918825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048980998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.90580391257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004724320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.90601746484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000213552270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.90601802186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000557018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.90601680101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001220843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.90601995939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003158372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.90602043041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000471028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.90602050134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.90602050286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.90602050313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.90602050326</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">-1158.90602050328</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">-1158.90602050</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.153711914824e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.572075388623e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.327538485773e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      237766 IEndB=      237766 NGot=   402653184 MDV=   402504151</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402504151 LenY=   402431886</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 402652492 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 690000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 1.18D+03 2.39D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.28D+03 8.12D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 2.36D+00 1.25D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 1.53D-03 4.11D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 3.42D-07 4.42D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 4.27D-11 1.01D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 1.95D-14 2.09D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 608 with 129 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 230.15 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">344.920 17.210 221.131 -7.285 9.674 124.406</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">682.370 31.538 551.998 -32.084 56.447 203.215</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">PT5615.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Mar  3 17:53:03 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-18.81462 -18.81325 -18.80096 -18.80082 -18.78184 -18.78103 -14.22611 -14.21336 -14.06497 -10.01737 -10.01128 -9.99958 -9.98628 -9.97958 -9.97649 -9.96258 -9.96012 -9.95336 -9.95276 -9.93261 -9.91987 -9.90736 -9.89464 -1.12077 -1.10989 -0.98195 -0.96546 -0.95452 -0.93129 -0.91251 -0.83853 -0.78146 -0.76023 -0.74114 -0.73085 -0.69300 -0.67476 -0.66954 -0.63921 -0.61261 -0.58674 -0.57068 -0.56322 -0.55584 -0.54186 -0.52182 -0.50348 -0.49368 -0.48424 -0.48193 -0.47509 -0.47092 -0.46762 -0.46609 -0.44682 -0.43940 -0.43722 -0.42897 -0.42033 -0.41670 -0.40943 -0.39066 -0.38711 -0.37834 -0.37162 -0.36447 -0.35688 -0.35435 -0.34363 -0.33882 -0.33428 -0.32550 -0.32284 -0.31733 -0.29044 -0.28561 -0.28450 -0.28043 -0.27463 -0.26793 -0.25956 -0.25501 -0.24011 -0.23813 -0.23328 -0.22045</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="182">-0.15276 -0.13806 -0.07269 -0.04918 0.02916 0.03578 0.04589 0.05312 0.05756 0.06415 0.06837 0.07289 0.08327 0.08735 0.09587 0.10232 0.10601 0.11043 0.11509 0.11864 0.12778 0.13401 0.13797 0.14143 0.14558 0.14636 0.15334 0.15612 0.15749 0.16214 0.16629 0.16731 0.17263 0.17783 0.18027 0.18596 0.18718 0.19163 0.19856 0.21109 0.21389 0.22557 0.23606 0.23905 0.24752 0.25143 0.25880 0.26253 0.26913 0.27068 0.27365 0.28408 0.28700 0.29151 0.29597 0.30026 0.30822 0.31527 0.32631 0.32996 0.33245 0.33382 0.34865 0.35412 0.36219 0.36280 0.36639 0.37082 0.37401 0.37786 0.38827 0.40547 0.41225 0.42738 0.43672 0.44577 0.44819 0.45798 0.46269 0.46711 0.48110 0.48736 0.50346 0.51539 0.52238 0.53143 0.53482 0.54600 0.55599 0.55914 0.57135 0.58096 0.59683 0.60443 0.61071 0.63297 0.65440 0.66794 0.67430 0.67790 0.69009 0.71148 0.72196 0.74016 0.77068 0.78685 0.80093 0.80899 0.81894 0.83520 0.83904 0.85390 0.85848 0.87906 0.88743 0.89437 0.90029 0.91650 0.92652 0.93874 0.94079 0.95916 0.97146 0.98604 0.99509 1.00422 1.03187 1.03367 1.05749 1.06532 1.07072 1.08102 1.09061 1.09274 1.10847 1.11573 1.14109 1.16261 1.17088 1.17436 1.19604 1.24026 1.24211 1.26741 1.27779 1.29018 1.31262 1.34248 1.38584 1.39741 1.42658 1.43677 1.52955 1.56767 1.60018 1.71741 1.72764 1.77154 1.81172 22.22431 22.41761 22.49451 22.52138 22.53377 22.54489 22.56062 22.61435 22.61937 22.62247 22.62933 22.64959 22.67476 22.72948 31.32561 31.35229 31.51876 41.44019 41.44809 41.53043 41.53609 41.56222 41.56470</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.259245 -0.260015 -0.189500 -0.265045 -0.213988 -0.207098 -0.389027 0.023207 0.015707 -0.088833 -0.477546 0.011388 -0.422974 0.045709 -0.726636 0.325555 -0.216872 0.240095 -0.270037 -0.509147 -0.420143 -0.678396 0.446531 0.229570 0.203517 0.246621 0.185307 0.231358 0.227700 0.167239 0.339760 0.227393 0.219560 0.243325 0.184709 0.229369 0.253933 0.337070 0.293086 0.207652 0.233097 0.226045</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O O O O N N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.259245 -0.260015 -0.189500 -0.265045 -0.213988 -0.207098 -0.049266 0.023207 0.015707 0.140737 -0.027407 0.196694 0.036085 0.212948 -0.036359 0.325555 0.197205 0.240095 -0.016104 -0.172077 -0.127057 -0.011602 0.446531</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.28174793e+00 -6.91150334e-02 -1.39237519e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.44919965e+02 1.72101088e+01 2.21131319e+02 -7.28521106e+00 9.67381999e+00 1.24405544e+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">-3.2880 -0.0011 -0.0005 0.0007 2.6382 7.7806 25.2272 25.8310 30.8396</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="120">25.1617 25.8115 30.7806 53.8821 57.8682 74.7621 81.8691 88.8771 118.4493 138.7623 150.2911 162.9990 168.4222 182.0371 203.9977 230.3208 256.3030 259.9423 286.7216 307.6627 313.6415 341.3663 359.7012 377.3295 390.9777 411.0927 436.5572 468.2833 481.1733 495.2227 510.1394 515.6606 527.0431 589.0542 620.0403 638.6916 650.9565 677.3903 705.0624 725.3804 753.7133 790.6773 799.5082 811.9155 819.0204 819.7673 830.8223 848.7217 885.5817 890.7024 900.6105 936.6960 968.0828 992.2275 1004.7398 1024.1294 1044.2788 1050.1789 1060.4915 1083.7750 1089.3300 1105.7722 1107.8921 1114.7909 1137.1456 1142.9675 1148.0470 1157.3381 1167.8660 1196.2171 1214.7081 1219.2664 1244.9299 1249.5013 1274.5916 1288.1326 1294.9644 1308.8861 1315.3121 1332.0520 1338.3771 1343.6089 1350.3885 1358.5113 1363.2195 1382.6862 1388.1036 1391.3639 1404.0169 1453.2246 1455.5656 1461.0406 1461.4366 1469.6732 1475.9554 1480.0367 1492.6959 1492.8575 1528.6853 1584.9643 1627.8485 2857.0688 2908.6763 2949.1224 2970.3460 2995.3802 2996.4562 3014.4282 3035.4490 3040.9942 3058.3417 3081.2845 3093.1293 3095.9242 3102.7834 3103.7016 3174.0475 3187.0776 3192.4451 3260.4394</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">4.9099 4.4044 4.5477 2.4935 10.7167 10.5703 4.8813 2.8791 4.9976 3.4222 6.4778 5.3761 4.6572 4.3559 1.1440 1.4275 2.5893 2.2847 3.9155 5.2701 4.6789 6.1162 4.2867 7.5636 4.3147 4.1826 3.7966 4.2419 4.3252 5.4891 3.8251 4.0025 2.6769 4.6229 3.8307 7.0876 6.9228 8.5046 7.7293 4.3798 12.2818 2.5655 3.8088 1.1556 1.6188 2.2756 1.2058 2.9683 4.1449 2.9442 1.8077 2.7737 1.4069 1.3294 1.4849 2.7029 2.8329 2.3398 2.8604 2.9000 3.0896 3.7484 2.2035 3.2545 1.4986 1.8876 1.7163 2.2863 8.6432 1.5229 3.8120 1.4942 1.7264 1.1586 1.2565 1.3046 1.3659 1.2154 1.9386 1.5850 1.3069 3.1284 1.3601 1.9554 2.5882 4.2708 1.2762 1.2739 1.4603 4.9526 1.0895 1.0405 1.0687 1.0933 1.0517 1.0498 2.5011 1.1460 3.5577 3.6359 7.3078 1.0828 1.0830 1.0643 1.0658 1.0360 1.0361 1.0610 1.0845 1.0981 1.0960 1.1034 1.0989 1.0997 1.0995 1.1014 1.0879 1.0918 1.0966 1.0785</array>
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                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">1.2380 0.0268 1.6902 0.3393 0.0668 1.3123 1.8674 4.5231 1.2276 4.9438 2.1148 1.7768 1.2586 1.8303 0.1180 0.5912 3.1868 2.1794 1.3118 0.6551 1.2613 0.3266 4.1523 0.2335 3.4391 0.0662 1.1227 1.8572 1.4116 24.2499 8.2986 8.8369 7.2434 2.8346 8.9905 14.4450 15.8002 13.1195 9.0296 1.1459 13.6929 30.4404 21.4507 3.9134 98.4036 1.0306 21.3486 16.6572 11.1187 12.6105 18.7400 265.1770 24.7397 0.1781 11.7654 13.6776 65.1326 65.2209 156.5349 29.9237 25.2351 54.2491 7.2024 80.5650 7.1232 21.1024 115.8023 8.4737 419.3262 34.8405 290.1532 79.8494 77.1045 3.8831 0.4530 7.4819 73.5791 7.4727 50.9457 56.8993 2.5258 160.3406 18.4882 43.4825 22.9624 28.9363 26.6128 32.8721 3.2914 3.9157 10.1923 11.1836 12.7944 16.9363 8.1993 7.1068 45.1344 15.6910 91.8451 143.2666 395.1708 61.8469 41.5097 58.6205 21.9372 28.1813 11.5958 19.9582 12.5880 18.4377 27.6260 25.3843 31.6353 25.6633 30.2804 38.7932 2.3620 16.8174 9.0194 90.4522</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="42">8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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         </module>
      </module>
   </module>
</module>
