<?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-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000107794</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.2633"
                        y3="2.4409"
                        z3="-0.0136"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.9520"
                        y3="-2.0165"
                        z3="0.4366"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.2880"
                        y3="-0.1841"
                        z3="-2.0204"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.8865"
                        y3="0.2641"
                        z3="-0.8489"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.4990"
                        y3="-1.9171"
                        z3="-0.5629"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.7291"
                        y3="0.3332"
                        z3="0.9121"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.3210"
                        y3="0.1511"
                        z3="1.3274"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.4127"
                        y3="0.3775"
                        z3="0.2726"/>
                  <atom elementType="C" id="a9" x3="0.0723" y3="0.1913" z3="0.7414"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.5237"
                        y3="1.3350"
                        z3="0.1032"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.8739"
                        y3="-0.9330"
                        z3="0.8587"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.1619"
                        y3="-0.9125"
                        z3="0.3236"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.8116"
                        y3="1.3554"
                        z3="-0.4321"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.3996"
                        y3="-0.7169"
                        z3="-0.7760"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.6308"
                        y3="0.2317"
                        z3="-0.3218"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.4836"
                        y3="-0.8104"
                        z3="1.8338"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.3858"
                        y3="0.9180"
                        z3="2.1111"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.3256"
                        y3="1.3509"
                        z3="-0.2150"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.5086"
                        y3="-1.8254"
                        z3="1.3600"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.1773"
                        y3="2.2471"
                        z3="-0.9355"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.8756"
                        y3="-0.5734"
                        z3="1.3543"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.4609"
                        y3="0.4382"
                        z3="0.2104"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.2274"
                        y3="3.1317"
                        z3="-0.4909"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.4623"
                        y3="-2.7099"
                        z3="0.9115"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.2884"
                        y3="-0.8762"
                        z3="-2.7155"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.0376"
                        y3="1.1344"
                        z3="-1.2558"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
               </bondArray>
               <formula concise="C 9 H 11 N 1 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">202.0999999999999</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/C9H11NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11-14H,1,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,13,9,8,10,12,15,14,6,1,2,4,3,5/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,15.1/rA:26OOOOO1NCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6s7;s7;s1s9;s9;s2s11;s10;s3s5s8;s4s12s13;s7;s7;s8;s11;s13;s6;s6;s1;s2;s3;s4;/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-14881.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=000107794.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000107794</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="26">0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 10 11 11 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">10 23 12 24 14 25 15 26 14 8 21 22 8 9 16 17 14 18 10 11 13 12 19 15 15 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.3624 0.9725 1.3623 0.9727 1.3583 0.9809 1.3622 0.9725 1.223 1.4642 1.0193 1.0193 1.5348 1.5121 1.0988 1.0984 1.5157 1.0922 1.3853 1.3858 1.3949 1.3949 1.0868 1.3948 1.395 1.0873</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">10 12 14 15 8 8 21 8 8 8 9 9 16 6 6 6 7 7 14 7 7 10 1 1 9 9 9 12 2 2 11 10 10 15 3 3 5 4 4 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">23 24 25 26 21 22 22 9 16 17 16 17 17 7 14 18 14 18 18 10 11 11 9 13 13 12 19 19 11 15 15 15 20 20 5 8 8 12 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">109.0992 109.0391 111.8652 109.0501 110.2195 109.9802 106.6843 112.6537 109.9104 110.2054 109.7692 108.1985 105.8664 109.5647 106.7431 107.077 111.2718 112.4305 109.5092 120.0493 118.5969 121.3537 121.4286 119.2487 119.3227 119.3229 120.7176 119.9595 119.4594 120.543 119.9976 120.0061 120.0135 119.9804 123.4536 110.5669 125.9665 120.559 119.444 119.997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">23 23 24 24 25 25 26 26 21 21 21 22 22 22 9 9 9 16 16 16 17 17 17 8 8 16 16 17 17 6 6 7 7 18 18 7 7 11 11 7 7 10 10 1 1 9 9 9 9 19 19 2 2 11 11 10 10 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 1 2 2 3 3 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">10 10 12 12 14 14 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">9 13 11 15 5 8 12 13 7 14 18 7 14 18 6 14 18 6 14 18 6 14 18 10 11 10 11 10 11 3 5 3 5 3 5 1 13 1 13 12 19 12 19 15 20 15 20 2 15 2 15 4 13 4 13 4 12 4 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">-179.856 0.1211 -0.028 -179.9708 -0.5588 -179.3206 179.9903 0.013 -59.9431 60.6529 177.8624 -177.2952 -56.6993 60.5102 -179.6603 62.5359 -60.7224 57.5895 -60.2142 176.5274 -58.7153 -176.5191 60.2226 59.9935 -119.9839 -177.1772 2.8453 -62.0915 117.931 115.4082 -63.3154 -125.0945 56.1819 -0.1814 -178.9049 -0.0116 -179.9887 179.9652 -0.0119 -179.9994 0.0853 0.0234 -179.8918 -179.9842 0.0125 -0.0066 179.9901 -179.9595 -0.0164 -0.0436 179.8995 -0.0364 179.9408 -179.9789 -0.0017 179.9907 0.0132 -0.006 -179.9835</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">135</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 6328 NPrTT= 32733 LenC2= 5834 LenP2D= 19900.</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= 172 RedAO= T EigKep= 2.72D-04 NBF= 172</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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 14 out of a maximum of 135</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="72">0.00133 0.00340 0.00424 0.00587 0.01459 0.01612 0.02093 0.02157 0.02162 0.02166 0.02174 0.02182 0.02192 0.02205 0.02219 0.02262 0.02342 0.02564 0.03817 0.04497 0.04772 0.05212 0.05574 0.06117 0.09132 0.12973 0.15028 0.15953 0.15985 0.15997 0.16001 0.16043 0.16102 0.16592 0.16864 0.18485 0.21342 0.22457 0.23542 0.24322 0.24521 0.24999 0.25131 0.25191 0.25453 0.26283 0.28415 0.30534 0.31787 0.33819 0.33935 0.34633 0.35147 0.35244 0.36470 0.42323 0.43383 0.43910 0.44054 0.44481 0.46566 0.47979 0.48135 0.51062 0.51250 0.52452 0.52537 0.52772 0.52861 0.52869 0.53815 0.92465</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.37072674D-09.</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">0.00096512 0.00000040</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000025 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="125">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="125">2.67327 1.86783 2.65684 1.87000 2.65212 1.88351 2.65116 1.86991 2.37053 2.79133 1.93811 1.93539 2.92876 2.86796 2.09057 2.08468 2.90598 2.08146 2.67547 2.67533 2.67271 2.66579 2.07479 2.68473 2.67108 2.07786 1.93617 1.91723 1.90891 1.92757 1.98991 2.00342 1.97056 1.97288 1.89470 1.85041 1.91736 1.93152 1.89432 1.92613 1.91405 1.89133 1.92753 1.90633 1.89785 2.10874 2.12453 2.04982 2.03747 2.13006 2.11564 2.13696 2.06198 2.08413 2.15556 2.04830 2.07932 2.10037 2.09922 2.08360 2.12581 1.94838 2.20619 2.04991 2.14908 2.08419 3.07556 -0.07186 0.02761 -3.11473 -0.01224 -3.07822 -3.13990 0.00506 -1.08386 1.04340 3.11271 2.88749 -1.26844 0.80087 -3.07801 1.08591 -1.00048 1.07328 -1.04600 -3.13238 -0.95903 -3.07830 1.11850 1.38739 -1.73891 -2.77663 0.38026 -0.68514 2.47175 1.69031 -1.37142 -2.46645 0.75500 -0.37496 2.84649 -0.00243 -3.13824 3.12451 -0.01131 3.13352 0.00844 0.00673 -3.11835 -3.12948 0.00890 0.00603 -3.13878 -3.13915 0.00320 -0.01428 3.12807 -0.00476 3.13360 3.13612 -0.00871 -3.14078 0.00424 0.00400 -3.13416</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="125">-0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="125">-0.00003 0.00000 -0.00002 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 -0.00004 0.00007 0.00002 0.00003 -0.00006 0.00004 -0.00001 0.00000 0.00004 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 0.00002 -0.00006 -0.00006 -0.00009 0.00000 0.00006 -0.00003 0.00001 -0.00006 0.00002 -0.00001 -0.00011 -0.00003 0.00017 0.00001 -0.00002 -0.00004 0.00001 0.00003 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00013 0.00011 0.00001 -0.00001 0.00000 0.00039 0.00042 0.00011 0.00011 0.00004 0.00026 -0.00002 -0.00002 0.00035 0.00049 0.00037 0.00062 0.00075 0.00064 0.00042 0.00046 0.00037 0.00037 0.00041 0.00032 0.00033 0.00037 0.00028 0.00043 0.00042 0.00052 0.00050 0.00051 0.00050 -0.00125 -0.00101 -0.00123 -0.00099 -0.00113 -0.00089 -0.00001 -0.00004 0.00000 -0.00002 -0.00001 -0.00006 -0.00002 -0.00008 0.00002 0.00008 0.00005 0.00010 0.00004 0.00004 0.00009 0.00010 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00008 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="125">-0.00003 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00004 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00004 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00004 -0.00001 0.00002 0.00002 0.00006 0.00003 -0.00001 0.00001 -0.00004 0.00002 -0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00004 -0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00058 0.00071 0.00008 0.00007 0.00005 -0.00004 -0.00002 -0.00005 0.00004 -0.00002 -0.00002 -0.00010 -0.00015 -0.00016 -0.00009 -0.00005 -0.00004 -0.00006 -0.00002 -0.00001 -0.00004 0.00000 0.00002 0.00041 0.00041 0.00040 0.00040 0.00036 0.00036 0.00004 -0.00006 -0.00001 -0.00010 0.00001 -0.00008 0.00007 -0.00007 0.00007 -0.00006 0.00000 0.00004 0.00000 0.00004 -0.00005 -0.00001 0.00009 0.00013 0.00004 0.00004 -0.00001 0.00000 -0.00004 -0.00001 -0.00005 -0.00001 -0.00002 -0.00005 -0.00006 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="125">-0.00006 0.00000 0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00006 0.00002 0.00002 -0.00010 0.00002 0.00001 0.00000 0.00004 0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00004 -0.00005 -0.00003 0.00003 0.00006 -0.00002 -0.00003 -0.00003 0.00000 -0.00003 -0.00012 0.00000 0.00014 0.00005 -0.00004 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00014 0.00011 -0.00001 0.00001 0.00000 0.00097 0.00113 0.00019 0.00018 0.00009 0.00022 -0.00003 -0.00007 0.00039 0.00047 0.00035 0.00052 0.00060 0.00048 0.00033 0.00040 0.00034 0.00031 0.00038 0.00032 0.00029 0.00037 0.00030 0.00084 0.00083 0.00091 0.00090 0.00087 0.00086 -0.00122 -0.00107 -0.00124 -0.00109 -0.00112 -0.00098 0.00006 -0.00010 0.00007 -0.00009 -0.00001 -0.00002 -0.00003 -0.00004 -0.00002 0.00007 0.00014 0.00024 0.00008 0.00009 0.00009 0.00010 -0.00006 -0.00002 -0.00007 -0.00003 -0.00004 -0.00008 -0.00014 -0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="125">2.67321 1.86783 2.65685 1.87001 2.65214 1.88351 2.65116 1.86992 2.37051 2.79139 1.93813 1.93541 2.92866 2.86798 2.09057 2.08468 2.90603 2.08148 2.67550 2.67533 2.67271 2.66579 2.07479 2.68474 2.67108 2.07786 1.93620 1.91723 1.90891 1.92758 1.98987 2.00337 1.97053 1.97291 1.89476 1.85039 1.91733 1.93148 1.89432 1.92610 1.91392 1.89133 1.92767 1.90637 1.89781 2.10872 2.12454 2.04983 2.03748 2.13009 2.11561 2.13698 2.06196 2.08413 2.15557 2.04830 2.07931 2.10039 2.09923 2.08357 2.12584 1.94824 2.20629 2.04990 2.14909 2.08419 3.07653 -0.07073 0.02780 -3.11455 -0.01215 -3.07800 -3.13994 0.00499 -1.08347 1.04387 3.11305 2.88800 -1.26784 0.80134 -3.07768 1.08631 -1.00014 1.07358 -1.04561 -3.13207 -0.95873 -3.07793 1.11880 1.38823 -1.73808 -2.77572 0.38115 -0.68427 2.47261 1.68909 -1.37250 -2.46769 0.75390 -0.37608 2.84552 -0.00237 -3.13835 3.12458 -0.01140 3.13351 0.00842 0.00670 -3.11839 -3.12950 0.00896 0.00617 -3.13855 -3.13908 0.00328 -0.01419 3.12817 -0.00481 3.13358 3.13606 -0.00874 -3.14083 0.00416 0.00386 -3.13434</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000021 0.000005 0.003877 0.000965</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">-3.270974e-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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 10 11 11 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">10 23 12 24 14 25 15 26 14 8 21 22 8 9 16 17 14 18 10 11 13 12 19 15 15 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4146 0.9884 1.4059 0.9896 1.4034 0.9967 1.4029 0.9895 1.2544 1.4771 1.0256 1.0242 1.5498 1.5177 1.1063 1.1032 1.5378 1.1015 1.4158 1.4157 1.4143 1.4107 1.0979 1.4207 1.4135 1.0996</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">10 12 14 15 8 8 21 8 8 8 9 9 16 6 6 6 7 7 14 7 7 10 1 1 9 9 9 12 2 2 11 10 10 15 3 3 5 4 4 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">23 24 25 26 21 22 22 9 16 17 16 17 17 7 14 18 14 18 18 10 11 11 9 13 13 12 19 19 11 15 15 15 20 20 5 8 8 12 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">110.9342 109.8491 109.3722 110.4415 114.0135 114.7875 112.9049 113.0379 108.5586 106.0205 109.8566 110.6677 108.5365 110.3592 109.6668 108.3654 110.4393 109.2244 108.739 120.8219 121.7264 117.4462 116.7386 122.0436 121.217 122.439 118.1426 119.4117 123.5046 117.3588 119.1365 120.3421 120.2763 119.3814 121.8002 111.6338 126.4051 117.4511 123.1334 119.4153</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">23 23 24 24 25 25 26 26 21 21 21 22 22 22 9 9 9 16 16 16 17 17 17 8 8 16 16 17 17 6 6 7 7 18 18 7 7 11 11 7 7 10 10 1 1 9 9 9 9 19 19 2 2 11 11 10 10 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 1 2 2 3 3 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">10 10 12 12 14 14 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="58">9 13 11 15 5 8 12 13 7 14 18 7 14 18 6 14 18 6 14 18 6 14 18 10 11 10 11 10 11 3 5 3 5 3 5 1 13 1 13 12 19 12 19 15 20 15 20 2 15 2 15 4 13 4 13 4 12 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="58">176.2164 -4.1175 1.5818 -178.461 -0.7015 -176.3689 -179.9031 0.2898 -62.1005 59.7823 178.3449 165.4409 -72.6762 45.8864 -176.3568 62.2178 -57.3233 61.4941 -59.9313 -179.4724 -54.9482 -176.3736 64.0853 79.4915 -99.6322 -159.0892 21.7871 -39.2556 141.6208 96.8476 -78.5768 -141.3175 43.2581 -21.4835 163.092 -0.139 -179.808 179.0211 -0.6479 179.5374 0.4835 0.3854 -178.6685 -179.3059 0.5097 0.3454 -179.839 -179.8603 0.1832 -0.818 179.2255 -0.2726 179.5419 179.6866 -0.4989 -179.9537 0.2429 0.229</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.2633"
                                 y3="2.4409"
                                 z3="-0.0136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.9520"
                                 y3="-2.0165"
                                 z3="0.4366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.2880"
                                 y3="-0.1841"
                                 z3="-2.0204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.8865"
                                 y3="0.2641"
                                 z3="-0.8489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.4990"
                                 y3="-1.9171"
                                 z3="-0.5629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.7291"
                                 y3="0.3332"
                                 z3="0.9121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.3210"
                                 y3="0.1511"
                                 z3="1.3274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.4127"
                                 y3="0.3775"
                                 z3="0.2726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="0.0723" y3="0.1913" z3="0.7414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.5237"
                                 y3="1.3350"
                                 z3="0.1032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.8739"
                                 y3="-0.9330"
                                 z3="0.8587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.1619"
                                 y3="-0.9125"
                                 z3="0.3236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.8116"
                                 y3="1.3554"
                                 z3="-0.4321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.3996"
                                 y3="-0.7169"
                                 z3="-0.7760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.6308"
                                 y3="0.2317"
                                 z3="-0.3218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.4836"
                                 y3="-0.8104"
                                 z3="1.8338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.3858"
                                 y3="0.9180"
                                 z3="2.1111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.3256"
                                 y3="1.3509"
                                 z3="-0.2150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.5086"
                                 y3="-1.8254"
                                 z3="1.3600">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.1773"
                                 y3="2.2471"
                                 z3="-0.9355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.8756"
                                 y3="-0.5734"
                                 z3="1.3543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.4609"
                                 y3="0.4382"
                                 z3="0.2104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.2274"
                                 y3="3.1317"
                                 z3="-0.4909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.4623"
                                 y3="-2.7099"
                                 z3="0.9115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.2884"
                                 y3="-0.8762"
                                 z3="-2.7155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.0376"
                                 y3="1.1344"
                                 z3="-1.2558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 N 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.0999999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11-14H,1,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,13,9,8,10,12,15,14,6,1,2,4,3,5/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,15.1/rA:26OOOOO1NCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6s7;s7;s1s9;s9;s2s11;s10;s3s5s8;s4s12s13;s7;s7;s8;s11;s13;s6;s6;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.514458 0.000000 3.875214 6.070596 0.000000 4.759940 2.779737 6.300615 0.000000 4.928717 5.542768 2.274229 6.753817 0.000000 4.160660 7.098189 3.308160 7.816857 2.958483 0.000000 2.856605 4.873453 3.500745 5.645096 3.039469 2.450424 0.000000 2.993234 5.876916 2.364063 6.399261 2.443501 1.464183 1.534819 0.000000 2.396529 3.641422 3.652325 4.133095 3.571853 3.807876 1.512051 2.535679 0.000000 1.362360 4.152150 3.837056 3.655372 4.489606 4.443448 2.510618 3.093210 1.385320 0.000000 3.665697 2.381311 4.341391 3.663974 3.790231 4.774277 2.492496 3.586455 1.385775 2.416039 0.000000 4.152179 1.362293 5.081979 2.394450 4.849649 6.049957 3.777493 4.753280 2.399867 2.789898 1.394882 0.000000 2.378794 3.663995 4.658270 2.381148 5.413653 5.792333 3.789375 4.392903 2.399457 1.394865 2.789663 2.416022 0.000000 3.888024 5.639059 1.358257 6.362604 1.223018 2.391644 2.518153 1.515732 3.039345 3.678175 3.665344 4.696239 4.706049 0.000000 3.653952 2.394315 5.220414 1.362229 5.566895 6.479285 4.282882 5.080498 2.770911 2.416147 2.415948 1.394848 1.394975 5.139170 0.000000 3.933570 4.804310 3.986749 6.098312 2.828426 2.683211 1.098800 2.170640 2.148852 3.409834 2.554145 3.947252 4.547894 2.767464 4.760344 0.000000 2.844922 5.498341 4.370112 6.081639 4.053058 2.696414 1.098417 2.174108 2.128433 2.802096 3.178199 4.374021 4.108838 3.469299 4.745849 1.753233 0.000000 2.341312 6.294206 2.370044 6.338229 3.291037 2.067820 2.197212 1.092176 2.830070 2.867057 4.075025 5.054773 4.142895 2.143827 5.082314 3.094796 2.545853 0.000000 4.547958 2.619044 4.684223 4.544828 3.570940 4.776847 2.693520 3.816962 2.154090 3.401162 1.086795 2.154278 3.876457 3.774771 3.400565 2.285514 3.417477 4.538964 0.000000 2.616101 4.545449 5.198716 2.619380 6.272733 6.477824 4.663908 5.101275 3.386640 2.155277 3.876989 3.401271 1.087326 5.455158 2.155024 5.515389 4.872777 4.647408 4.963782 0.000000 4.899578 7.038525 3.749750 8.112071 2.715918 1.019278 2.655486 2.052891 4.067718 4.955914 4.788808 6.134227 6.265440 2.595640 6.766885 2.451072 2.999354 2.927137 4.559468 7.059462 0.000000 4.656268 7.812030 3.175724 8.416146 3.161405 1.019284 3.345009 2.050043 4.570867 5.065765 5.546222 6.760080 6.371681 2.560508 7.114639 3.613689 3.646794 2.360825 5.580448 6.975020 1.635365 0.000000 0.972526 5.898107 4.434088 4.662650 5.738364 5.045186 3.819389 3.890845 3.191954 1.915432 4.331416 4.556452 2.380838 4.668419 3.770269 4.885888 3.778000 3.124929 5.298844 2.186846 5.828133 5.452240 0.000000 5.900462 0.972697 6.127075 3.737918 5.236114 6.898833 4.761476 5.805675 3.762711 4.557712 2.383941 1.914814 4.330743 5.518856 3.194125 4.475362 5.422967 6.378329 2.190990 5.297592 6.702961 7.637589 6.409820 0.000000 4.733334 6.220756 0.980901 6.550868 2.400315 4.086288 4.282085 3.242831 4.320025 4.554380 4.772659 5.389120 5.196533 1.949206 5.581735 4.620407 5.227801 3.348710 5.033278 5.732877 4.378831 3.874054 5.228896 6.251939 0.000000 4.663448 3.737769 6.506633 0.972533 7.246993 8.103292 6.029461 6.671977 4.538926 3.772879 4.330618 3.194144 2.383778 6.715286 1.914761 6.619027 6.387183 6.451391 5.296854 2.191212 8.505759 8.652106 4.369428 4.685873 6.796434 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0197121 0.3723861 0.3333157</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="172">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="172">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="172">1.13221 0.85952 0.94363 0.88543 1.19962 1.02675 1.26526 0.41309 0.23371 0.46007 1.13223 0.85950 0.94664 0.88234 1.20025 1.02047 1.26518 0.40579 0.22891 0.45923 1.13231 0.85940 0.95450 0.86569 1.25779 1.20440 1.01035 0.50682 0.40918 0.19367 1.13224 0.85948 0.94831 0.88229 1.10371 1.14220 1.23695 0.33091 0.31687 0.43700 1.13247 0.85922 0.97322 0.83180 1.03240 1.07820 1.29367 0.37272 0.19992 0.45545 1.15942 0.83092 0.84917 0.79429 0.90949 1.09598 1.05224 0.15004 0.34502 0.32373 1.17421 0.81413 0.72326 0.67430 0.85827 0.95161 0.88718 0.08515 0.21139 0.16979 1.17429 0.81406 0.73540 0.58889 0.81785 0.93339 0.87502 0.00844 0.20380 0.11352 1.17423 0.81394 0.74675 0.36156 0.90225 0.90183 0.84281 -0.08613 -0.20162 0.09826 1.17428 0.81385 0.76747 0.29603 0.88232 0.83470 0.87814 0.03995 -0.00390 0.12665 1.17426 0.81401 0.74310 0.55554 0.90182 0.92299 0.84127 0.16293 0.25027 0.26243 1.17427 0.81396 0.76862 0.26241 0.89200 0.82258 0.88516 0.05240 -0.01746 0.13802 1.17418 0.81408 0.73365 0.54863 0.91146 0.90293 0.87772 0.16865 0.19112 0.28827 1.17462 0.81387 0.81343 0.22141 0.71445 0.90277 0.84143 0.19537 0.09184 0.08521 1.17430 0.81396 0.77166 0.27105 0.79068 0.94846 0.85105 0.02936 0.01689 0.13498 0.51639 0.26996 0.51093 0.23847 0.51510 0.16045 0.51787 0.23873 0.51840 0.27385 0.50729 0.22529 0.51040 0.22514 0.49306 0.14949 0.49395 0.15022 0.48005 0.14916 0.49512 0.15206</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4004 1.9985 -1.8279</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7378</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.0082 -78.7456 -80.7260</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.0248 2.8404 -10.0847</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.5149 5.7477 3.7672 12.0248 2.8404 -10.0847</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-56.3717 21.5724 -25.9619 48.3982 33.7769 -30.4074 2.5392 -17.1927 -5.1062 -15.4913</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2932.0917 -694.0468 -428.1470 225.7112 36.6275 -31.3091 -73.2874 64.0101 35.2387 -639.5689 -541.2722 -193.8680 -84.4898 11.2590 49.7839</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.151568"
                                 y3="2.663859"
                                 z3="0.302227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.9045"
                                 y3="-2.077321"
                                 z3="0.080296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.579946"
                                 y3="-0.751893"
                                 z3="-2.017674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.012955"
                                 y3="0.231928"
                                 z3="-0.815317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.165792"
                                 y3="-2.157108"
                                 z3="-0.2142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.802442"
                                 y3="0.38598"
                                 z3="0.774168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.37207"
                                 y3="0.308333"
                                 z3="1.287959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.454127"
                                 y3="0.290483"
                                 z3="0.178539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.042468"
                                 y3="0.301603"
                                 z3="0.738112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.636949"
                                 y3="1.490501"
                                 z3="0.250674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.810651"
                                 y3="-0.885857"
                                 z3="0.674003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.122993"
                                 y3="-0.911129"
                                 z3="0.157159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.953048"
                                 y3="1.4930"
                                 z3="-0.26723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.346825"
                                 y3="-0.996942"
                                 z3="-0.6556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.70384"
                                 y3="0.296363"
                                 z3="-0.315035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.524811"
                                 y3="-0.570031"
                                 z3="1.942942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.55609"
                                 y3="1.222061"
                                 z3="1.878051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.306287"
                                 y3="1.156183"
                                 z3="-0.486234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.352656"
                                 y3="-1.818677"
                                 z3="1.028322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.400589"
                                 y3="2.425878"
                                 z3="-0.639339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.042228"
                                 y3="-0.396806"
                                 z3="1.391918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.54936"
                                 y3="0.614184"
                                 z3="0.111633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.364922"
                                 y3="3.450057"
                                 z3="-0.001244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.386273"
                                 y3="-2.851646"
                                 z3="0.413597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.560721"
                                 y3="-1.614416"
                                 z3="-2.516794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.313723"
                                 y3="1.126514"
                                 z3="-1.112632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 N 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.0999999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11-14H,1,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,13,9,8,10,12,15,14,6,1,2,4,3,5/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,15.1/rA:26OOOOO1NCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6s7;s7;s1s9;s9;s2s11;s10;s3s5s8;s4s12s13;s7;s7;s8;s11;s13;s6;s6;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.645139 0.000000 4.790233 6.019750 0.000000 4.950398 2.713563 6.773471 0.000000 5.250288 5.079465 2.323504 6.651747 0.000000 4.329011 7.178606 3.253250 7.976880 3.181633 0.000000 2.830158 5.043694 3.675630 5.781703 2.994141 2.485301 0.000000 3.309077 5.859269 2.434283 6.543265 2.495613 1.477107 1.549832 0.000000 2.409958 3.779317 3.947311 4.264125 3.439269 3.846004 1.517661 2.558560 0.000000 1.414633 4.230860 4.530138 3.757360 4.623475 4.604585 2.551399 3.316625 1.415797 0.000000 3.696562 2.481185 4.331192 3.704357 3.356218 4.786255 2.562675 3.505430 1.415725 2.420012 0.000000 4.239718 1.405940 5.183907 2.413347 4.481523 6.097046 3.870563 4.732267 2.477259 2.825756 1.410676 0.000000 2.474793 3.711230 5.352723 2.476675 5.503721 5.952787 3.857260 4.589984 2.465858 1.414336 2.801776 2.447208 0.000000 4.374706 5.411578 1.403439 6.479384 1.254428 2.464859 2.536003 1.537779 3.055711 3.988936 3.427803 4.543920 4.983929 0.000000 3.760240 2.414731 5.649444 1.402932 5.453714 6.597430 4.379814 5.181531 2.862175 2.453167 2.441311 1.420699 1.413476 5.224733 0.000000 3.877601 5.035888 4.102787 6.238428 2.753712 2.732690 1.106281 2.171919 2.160492 3.432605 2.676628 4.075763 4.608304 2.758691 4.871405 0.000000 2.556303 5.832213 4.485694 6.264890 4.020949 2.638880 1.103164 2.136036 2.168430 2.744055 3.390356 4.587768 4.121855 3.459570 4.879912 1.793540 0.000000 2.745464 6.158637 2.461901 6.394948 3.327407 2.102451 2.177010 1.101461 2.783160 3.052449 3.902741 4.930138 4.278241 2.160157 5.086253 3.080814 2.481326 0.000000 4.568871 2.734513 4.360766 4.582769 2.828600 4.710620 2.750684 3.612301 2.162412 3.411190 1.097932 2.171788 3.899605 3.286036 3.435995 2.433213 3.689368 4.267745 0.000000 2.730693 4.588094 6.066611 2.728389 6.483544 6.681076 4.736183 5.366293 3.459863 2.185744 3.901328 3.441960 1.099554 5.852683 2.175309 5.572469 4.841667 4.877525 4.999137 0.000000 5.068760 7.266465 3.726885 8.375748 3.033033 1.025606 2.763652 2.113462 4.195233 5.172916 4.930011 6.308653 6.501344 2.725231 6.993110 2.582832 3.006316 2.992109 4.633456 7.321437 0.000000 4.855725 7.924974 3.206042 8.620823 3.669826 1.024166 3.401832 2.121146 4.644897 5.261660 5.594292 6.844629 6.572455 2.834702 7.272686 3.728801 3.528372 2.383817 5.548774 7.221356 1.708337 0.000000 0.988415 6.083422 5.513132 4.932263 6.155498 5.230368 3.814395 4.238191 3.250136 1.994322 4.410758 4.704875 2.534357 5.249529 3.938882 4.848924 3.490846 3.554213 5.368399 2.366442 6.013503 5.674952 0.000000 6.072383 0.989559 5.914675 3.696586 4.647345 6.993742 4.987496 5.775612 3.942298 4.684114 2.532730 1.975014 4.418954 5.194740 3.246800 4.779251 5.855078 6.236386 2.362311 5.381555 6.950466 7.759263 6.630944 0.000000 5.661672 6.068591 0.996712 7.036847 2.398420 4.046466 4.425607 3.302245 4.587170 5.246378 4.698737 5.438916 5.923739 1.972579 6.017841 4.696072 5.326307 3.444435 4.593183 6.668089 4.353788 3.978690 6.366809 5.881384 0.000000 4.929916 3.697776 7.202096 0.989516 7.319390 8.365436 6.225792 6.940451 4.727510 3.938242 4.417376 3.250178 2.534127 7.005772 1.979150 6.804651 6.588476 6.649646 5.380324 2.360600 8.855235 8.961894 4.714559 4.676558 7.532751 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9390894 0.3712017 0.3106876</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= 167 168 169 169 169 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 6328 NPrTT= 32733 LenC2= 5796 LenP2D= 19646.</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= 172 RedAO= T EigKep= 3.19D-04 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 168 169 169 169 169 MxSgAt= 26 MxSgA2= 26.</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">-779.117125623174</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.132161814151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015036190977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.367130506169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.234968692018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.207120947318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.160009558851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.436985046285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.229864098967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.452988798656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016003752371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.453823776162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000834977506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.453888810781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065034619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.453898469270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009658489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.453965697969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067228699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.453965599244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000098725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.453966080725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000481481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.453966141672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.453966180283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.453966183131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.453966183281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.453966183305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.453966183316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-779.453966183</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.771749178824e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.875931721088e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.295067326783e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=113383071.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109418 IEndB=      109418 NGot=   402653184 MDV=   291858886</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   291858886 LenY=   291828861</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.57524183e-01 7.86275466e-01 -7.19147189e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030384983 0.018134468 0.006969810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032900321 -0.015196008 -0.007312765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001369662 0.019394199 -0.023505816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028768187 -0.017503947 -0.004808872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005182265 -0.047865034 0.007646484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011956094 0.002151900 0.007219787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005918024 0.006026025 0.000076765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003760884 0.001303662 0.006445997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037948567 -0.006699707 0.016727676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025456654 -0.009098275 -0.007298943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008475323 0.006632718 -0.005810469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010438559 -0.002895501 0.005594918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002045555 -0.001366845 0.001478478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014687951 0.029998372 0.011285242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008019350 0.009621727 -0.000531913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002442990 -0.005400293 -0.000599669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007654852 0.006559075 0.000321212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007011263 0.003192985 -0.000858168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003653001 -0.004619508 0.002616653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004210704 0.006642532 -0.004365376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000742672 -0.008796010 0.009362773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010360740 0.007788148 -0.004125984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002383087 0.013326823 -0.006126967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003358849 -0.012757803 0.006251222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000323091 -0.009908754 -0.009270637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007091276 0.011335053 -0.007381438</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047865034</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013027242</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">-779.476671031120</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.476683739012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012707892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.476683211405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000527607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.476683932908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000721502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.476683957993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.476683966633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.476683966790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.476683966832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.476683966840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-779.476683967</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">7.759831892445e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.831930149950e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.274024120533e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=113383071.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109418 IEndB=      109418 NGot=   402653184 MDV=   291858886</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   291858886 LenY=   291828861</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="172">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="172">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="172">-18.811008 -18.795198 -18.793336 -18.784623 -18.765756 -13.988834 -10.031326 -9.971477 -9.966755 -9.961759 -9.946944 -9.915638 -9.911759 -9.907060 -9.898552 -1.014300 -0.976846 -0.970744 -0.958150 -0.934075 -0.819520 -0.778853 -0.711619 -0.675548 -0.659812 -0.611542 -0.588233 -0.550165 -0.523457 -0.504552 -0.497902 -0.476866 -0.465894 -0.440238 -0.425851 -0.418104 -0.409462 -0.401290 -0.377258 -0.374683 -0.356507 -0.353632 -0.340453 -0.338442 -0.327604 -0.320528 -0.310361 -0.305404 -0.303075 -0.290699 -0.275570 -0.250760 -0.239908 -0.210710 -0.190531 -0.170977 -0.053690 -0.034834 -0.013810 0.015207 0.034099 0.037511 0.044492 0.064927 0.077743 0.102183 0.113543 0.125003 0.135968 0.149961 0.151514 0.166533 0.175372 0.180890 0.192015 0.193772 0.204380 0.212006 0.221126 0.236436 0.245645 0.255769 0.270278 0.282767 0.300101 0.316501 0.333493 0.347777 0.353038 0.355678 0.358121 0.371310 0.378625 0.381345 0.398809 0.400874 0.410264 0.415022 0.430417 0.432754 0.450607 0.463821 0.474394 0.476063 0.498209 0.506492 0.517238 0.530104 0.539329 0.567786 0.576788 0.586656 0.594129 0.618929 0.635361 0.657668 0.673026 0.689303 0.694995 0.706285 0.716027 0.734263 0.750311 0.764846 0.775573 0.796396 0.817618 0.830421 0.853647 0.872206 0.879062 0.887989 0.915638 0.917129 0.929268 0.966253 0.980169 0.992070 0.996294 1.023949 1.068587 1.082963 1.094268 1.115646 1.133061 1.175868 1.199230 1.230432 1.289795 1.382205 1.397829 1.462324 1.637205 1.680967 1.713622 1.737487 1.774975 22.272203 22.406693 22.523238 22.592765 22.602774 22.664824 22.687040 22.689647 22.787503 31.467451 41.455434 41.503477 41.523443 41.539027 41.547183</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="172">29.116141 29.117022 29.116836 29.116963 29.117175 22.049143 15.957408 15.956412 15.955959 15.955869 15.958680 15.953784 15.954683 15.953811 15.956097 2.508511 2.523501 2.579897 2.639486 2.852782 1.775391 1.637232 1.616349 1.813812 1.790744 1.687271 1.597674 1.884537 1.782279 1.726926 1.618928 1.400238 1.592118 1.517044 1.585168 1.790363 1.972462 1.354229 1.300098 1.507924 1.641843 1.828371 1.725199 2.143433 1.625649 2.013363 1.680582 1.912600 1.945826 2.225273 2.391538 1.861585 2.343491 1.573695 1.839821 1.948379 2.319867 1.568105 1.890450 1.449301 1.573152 1.540043 1.477355 1.536241 1.691126 1.727116 1.639857 1.360589 2.341754 1.684145 1.523175 1.720314 2.330383 2.107589 1.780029 1.415969 1.743275 2.099597 1.560521 1.293172 1.731317 1.391788 1.475979 1.558103 1.419836 1.287574 1.446686 1.639652 1.981451 1.898438 1.805759 1.981664 2.714198 1.758529 1.689935 2.042616 1.988751 2.184075 2.206230 2.167152 1.986584 2.347345 2.056625 2.147552 2.083354 2.476424 1.940224 1.838728 1.847060 2.815219 2.832949 2.316196 2.676410 2.382241 2.582252 2.471877 2.603963 2.525152 2.599538 2.572663 2.425219 2.584237 2.462732 2.463070 2.572713 2.646101 2.846083 2.846236 3.028940 2.661265 2.752248 2.750875 2.877893 2.934546 3.066908 2.955617 2.667860 2.860310 2.831890 2.649889 2.870862 2.976435 2.948657 2.806721 2.724146 2.922828 2.860324 2.895400 2.785679 2.927086 3.360543 3.114197 4.758833 5.021045 5.168190 5.111621 5.127665 57.409867 57.404419 57.408867 57.407419 57.402706 57.394749 57.397502 57.385009 57.385658 80.072544 105.853835 105.847219 105.844990 105.842760 105.842328</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.759831892445D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2282.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Aug  1 03:32:30 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O O O N C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.419284 -0.400540 -0.394089 -0.389962 -0.229063 -0.510291 -0.549306 -0.264670 0.446112 0.190518 -0.628628 0.208055 -0.610686 0.145607 0.197610 0.213645 0.250605 0.324455 0.243398 0.207747 0.267421 0.264456 0.357453 0.355833 0.370785 0.352819</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">
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                               delimiter="|"
                               dictRef="cc:occupation"
                               size="172">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="172">-18.81101 -18.79520 -18.79334 -18.78462 -18.76576 -13.98883 -10.03133 -9.97148 -9.96675 -9.96176 -9.94694 -9.91564 -9.91176 -9.90706 -9.89855 -1.01430 -0.97685 -0.97074 -0.95815 -0.93408 -0.81952 -0.77885 -0.71162 -0.67555 -0.65981 -0.61154 -0.58823 -0.55016 -0.52346 -0.50455 -0.49790 -0.47687 -0.46589 -0.44024 -0.42585 -0.41810 -0.40946 -0.40129 -0.37726 -0.37468 -0.35651 -0.35363 -0.34045 -0.33844 -0.32760 -0.32053 -0.31036 -0.30540 -0.30308 -0.29070 -0.27557 -0.25076 -0.23991 -0.21071 -0.19053 -0.17098 -0.05369 -0.03483 -0.01381 0.01521 0.03410 0.03751 0.04449 0.06493 0.07774 0.10218 0.11354 0.12500 0.13597 0.14996 0.15151 0.16653 0.17537 0.18089 0.19201 0.19377 0.20438 0.21201 0.22113 0.23644 0.24564 0.25577 0.27028 0.28277 0.30010 0.31650 0.33349 0.34778 0.35304 0.35568 0.35812 0.37131 0.37862 0.38134 0.39881 0.40087 0.41026 0.41502 0.43042 0.43275 0.45061 0.46382 0.47439 0.47606 0.49821 0.50649 0.51724 0.53010 0.53933 0.56779 0.57679 0.58666 0.59413 0.61893 0.63536 0.65767 0.67303 0.68930 0.69499 0.70628 0.71603 0.73426 0.75031 0.76485 0.77557 0.79640 0.81762 0.83042 0.85365 0.87221 0.87906 0.88799 0.91564 0.91713 0.92927 0.96625 0.98017 0.99207 0.99629 1.02395 1.06859 1.08296 1.09427 1.11565 1.13306 1.17587 1.19923 1.23043 1.28979 1.38221 1.39783 1.46232 1.63720 1.68097 1.71362 1.73749 1.77498 22.27220 22.40669 22.52324 22.59277 22.60277 22.66482 22.68704 22.68965 22.78750 31.46745 41.45543 41.50348 41.52344 41.53903 41.54718</array>
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                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="172">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="172">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="172">1.13230 0.85945 0.94641 0.90257 1.17310 0.98069 1.30093 0.41853 0.21305 0.51187 1.13232 0.85942 0.95080 0.89996 1.17745 0.97647 1.29590 0.40628 0.21232 0.50008 1.13239 0.85935 0.95619 0.88819 1.25686 1.15882 1.02383 0.51134 0.37964 0.24735 1.13233 0.85940 0.95205 0.89822 1.05924 1.12766 1.26199 0.31679 0.31804 0.47467 1.13253 0.85917 0.97520 0.85283 1.02869 1.08724 1.26114 0.38098 0.23717 0.44326 1.15931 0.83116 0.83493 0.77007 0.90869 1.12862 1.03746 0.16817 0.41181 0.30369 1.17424 0.81415 0.72224 0.68619 0.84817 0.95907 0.87731 0.07134 0.23983 0.15395 1.17437 0.81409 0.73563 0.58380 0.80650 0.89474 0.89187 0.01636 0.16794 0.13219 1.17431 0.81399 0.74721 0.39552 0.89111 0.89267 0.82544 -0.09082 -0.22849 0.14063 1.17441 0.81389 0.76522 0.37614 0.87691 0.80619 0.85444 0.05050 -0.00076 0.16507 1.17432 0.81404 0.74269 0.56557 0.88953 0.92844 0.81910 0.11469 0.21767 0.26403 1.17436 0.81400 0.76460 0.31793 0.89006 0.79869 0.86844 0.05799 -0.01630 0.17898 1.17423 0.81415 0.73314 0.54009 0.89582 0.90222 0.86591 0.14834 0.15864 0.28920 1.17477 0.81386 0.81585 0.26132 0.69518 0.91186 0.79210 0.18798 0.09269 0.06841 1.17440 0.81400 0.76900 0.33248 0.76887 0.94477 0.83059 0.01844 0.00847 0.16437 0.51182 0.27109 0.50740 0.23601 0.51289 0.19614 0.51106 0.23649 0.51157 0.27878 0.49926 0.22276 0.50018 0.21430 0.48544 0.15984 0.48539 0.15904 0.47355 0.15481 0.48652 0.16177</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O O O N C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.438912 -0.411007 -0.413961 -0.400407 -0.258215 -0.553897 -0.546498 -0.217478 0.438425 0.117993 -0.530072 0.151263 -0.521739 0.185988 0.174625 0.217088 0.256587 0.290973 0.252451 0.209651 0.277980 0.285515 0.354717 0.355575 0.371637 0.351716</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">-4.52553399e-01 8.52205389e-01 -4.97161571e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.1503 2.1661 -1.2637</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7590</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-85.8875 -75.3463 -85.3572</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">14.5152 1.3353 -5.0810</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.6905 6.8507 -3.1602 14.5152 1.3353 -5.0810</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-68.9253 30.2140 -17.2187 45.4376 39.9354 -20.4864 -5.2316 -17.7254 -14.9433 -19.3842</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2803.3924 -786.0048 -407.0867 215.6966 13.0139 -59.2205 -84.4470 57.4703 -16.3795 -639.7785 -547.7488 -210.7172 -83.4267 43.9481 42.9347</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-779.476684</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.901E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.008E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.7438083,5.0933124,-2.3495042,10.7916911,0.9927536,-3.7776155</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H11N1O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4525534 0.8522054 -0.4971616</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.15156791"
                        y3="2.66385911"
                        z3="0.30222711">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000015988 -0.000017022 0.000017971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000013467 0.000003967 -0.000002695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000543 -0.000000563 0.000013560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000003698 -0.000003957 -0.000003031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000006028 -0.000016228 0.000012272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000002991 -0.000008503 0.000001286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000016367 0.000001888 -0.000019823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000017515 0.000011301 0.000022157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000010051 -0.000016501 0.000007162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000009146 0.000036242 -0.000020181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000006984 0.000014661 -0.000004732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000007895 -0.000006081 0.000005817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000005201 -0.000007104 0.000005740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000007148 -0.000003978 -0.000019057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001889 0.000016653 -0.000006223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000005720 -0.000000644 0.000006630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002148 0.000002859 0.000000795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000920 -0.000003844 -0.000005563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002091 -0.000000101 0.000003072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000742 0.000004536 -0.000003041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003411 -0.000004654 0.000007790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000059 -0.000001561 0.000001658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000010124 0.000000572 -0.000019514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000377 -0.000002126 0.000002118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001547 -0.000008328 0.000003609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000442 0.000008516 -0.000007777</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.90450025"
                        y3="-2.07732124"
                        z3="0.08029585"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.57994616"
                        y3="-0.75189331"
                        z3="-2.01767424"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.01295451"
                        y3="0.23192772"
                        z3="-0.81531736"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.16579222"
                        y3="-2.15710793"
                        z3="-0.21420044"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.8024418"
                        y3="0.3859802"
                        z3="0.77416755"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.37206956"
                        y3="0.30833334"
                        z3="1.28795904"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.45412687"
                        y3="0.29048296"
                        z3="0.17853902"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.0424678"
                        y3="0.30160345"
                        z3="0.73811158"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.63694913"
                        y3="1.49050132"
                        z3="0.25067362"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.81065141"
                        y3="-0.88585714"
                        z3="0.67400259"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.12299273"
                        y3="-0.91112916"
                        z3="0.15715904"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.95304827"
                        y3="1.49300012"
                        z3="-0.26722999"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.34682459"
                        y3="-0.99694242"
                        z3="-0.65559957"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.7038395"
                        y3="0.29636266"
                        z3="-0.31503454"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.52481113"
                        y3="-0.57003145"
                        z3="1.94294187"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.55608994"
                        y3="1.22206084"
                        z3="1.87805088"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.30628737"
                        y3="1.15618297"
                        z3="-0.48623379"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.35265577"
                        y3="-1.81867665"
                        z3="1.02832244"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.40058905"
                        y3="2.42587812"
                        z3="-0.63933906"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.04222773"
                        y3="-0.39680624"
                        z3="1.39191814"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.54935996"
                        y3="0.61418385"
                        z3="0.11163293"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.36492165"
                        y3="3.45005693"
                        z3="-0.00124429"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.38627322"
                        y3="-2.85164584"
                        z3="0.41359729"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.5607207"
                        y3="-1.6144161"
                        z3="-2.51679384"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.31372265"
                        y3="1.12651387"
                        z3="-1.11263185"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">202.0999999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H11NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11-14H,1,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,13,9,8,10,12,15,14,6,1,2,4,3,5/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,15.1/rA:26OOOOO1NCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6s7;s7;s1s9;s9;s2s11;s10;s3s5s8;s4s12s13;s7;s7;s8;s11;s13;s6;s6;s1;s2;s3;s4;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000107794</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H11NO5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.15157"
                        y3="2.66386"
                        z3="0.30223"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.9045"
                        y3="-2.07732"
                        z3="0.0803"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.57995"
                        y3="-0.75189"
                        z3="-2.01767"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.01295"
                        y3="0.23193"
                        z3="-0.81532"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.16579"
                        y3="-2.15711"
                        z3="-0.2142"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.80244"
                        y3="0.38598"
                        z3="0.77417"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.37207"
                        y3="0.30833"
                        z3="1.28796"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.45413"
                        y3="0.29048"
                        z3="0.17854"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.04247"
                        y3="0.3016"
                        z3="0.73811"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.63695"
                        y3="1.4905"
                        z3="0.25067"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.81065"
                        y3="-0.88586"
                        z3="0.6740"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.12299"
                        y3="-0.91113"
                        z3="0.15716"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.95305"
                        y3="1.4930"
                        z3="-0.26723"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.34682"
                        y3="-0.99694"
                        z3="-0.6556"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.70384"
                        y3="0.29636"
                        z3="-0.31504"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.52481"
                        y3="-0.57003"
                        z3="1.94294"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.55609"
                        y3="1.22206"
                        z3="1.87805"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.30629"
                        y3="1.15618"
                        z3="-0.48623"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.35266"
                        y3="-1.81868"
                        z3="1.02832"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.40059"
                        y3="2.42588"
                        z3="-0.63934"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.04223"
                        y3="-0.39681"
                        z3="1.39192"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.54936"
                        y3="0.61418"
                        z3="0.11163"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.36492"
                        y3="3.45006"
                        z3="-0.00124"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.38627"
                        y3="-2.85165"
                        z3="0.4136"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.56072"
                        y3="-1.61442"
                        z3="-2.51679"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.31372"
                        y3="1.12651"
                        z3="-1.11263"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
               </bondArray>
               <formula concise="C 9 H 11 N 1 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">202.0999999999999</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/C9H11NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11-14H,1,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,13,9,8,10,12,15,14,6,1,2,4,3,5/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,15.1/rA:26OOOOO1NCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6s7;s7;s1s9;s9;s2s11;s10;s3s5s8;s4s12s13;s7;s7;s8;s11;s13;s6;s6;s1;s2;s3;s4;/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-16872.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=000107794-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000107794</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="26">0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000183 0.000052 0.041761 0.012857</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">-2.625140e-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">1002.4461403564</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">404</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.151568"
                                 y3="2.663859"
                                 z3="0.302227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.9045"
                                 y3="-2.077321"
                                 z3="0.080296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.579946"
                                 y3="-0.751893"
                                 z3="-2.017674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.012955"
                                 y3="0.231928"
                                 z3="-0.815317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.165792"
                                 y3="-2.157108"
                                 z3="-0.2142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.802442"
                                 y3="0.38598"
                                 z3="0.774168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.37207"
                                 y3="0.308333"
                                 z3="1.287959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.454127"
                                 y3="0.290483"
                                 z3="0.178539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.042468"
                                 y3="0.301603"
                                 z3="0.738112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.636949"
                                 y3="1.490501"
                                 z3="0.250674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.810651"
                                 y3="-0.885857"
                                 z3="0.674003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.122993"
                                 y3="-0.911129"
                                 z3="0.157159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.953048"
                                 y3="1.4930"
                                 z3="-0.26723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.346825"
                                 y3="-0.996942"
                                 z3="-0.6556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.70384"
                                 y3="0.296363"
                                 z3="-0.315035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.524811"
                                 y3="-0.570031"
                                 z3="1.942942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.55609"
                                 y3="1.222061"
                                 z3="1.878051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.306287"
                                 y3="1.156183"
                                 z3="-0.486234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.352656"
                                 y3="-1.818677"
                                 z3="1.028322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.400589"
                                 y3="2.425878"
                                 z3="-0.639339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.042228"
                                 y3="-0.396806"
                                 z3="1.391918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.54936"
                                 y3="0.614184"
                                 z3="0.111633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.364922"
                                 y3="3.450057"
                                 z3="-0.001244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.386273"
                                 y3="-2.851646"
                                 z3="0.413597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.560721"
                                 y3="-1.614416"
                                 z3="-2.516794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.313723"
                                 y3="1.126514"
                                 z3="-1.112632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 N 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.0999999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11-14H,1,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,13,9,8,10,12,15,14,6,1,2,4,3,5/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,15.1/rA:26OOOOO1NCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6s7;s7;s1s9;s9;s2s11;s10;s3s5s8;s4s12s13;s7;s7;s8;s11;s13;s6;s6;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.645139 0.000000 4.790232 6.019750 0.000000 4.950398 2.713563 6.773471 0.000000 5.250287 5.079464 2.323504 6.651748 0.000000 4.329012 7.178606 3.253250 7.976881 3.181633 0.000000 2.830158 5.043694 3.675630 5.781704 2.994140 2.485300 0.000000 3.309077 5.859269 2.434282 6.543266 2.495613 1.477108 1.549832 0.000000 2.409958 3.779316 3.947311 4.264125 3.439269 3.846005 1.517661 2.558561 0.000000 1.414633 4.230859 4.530138 3.757361 4.623474 4.604585 2.551399 3.316624 1.415797 0.000000 3.696561 2.481185 4.331191 3.704358 3.356218 4.786254 2.562675 3.505429 1.415725 2.420012 0.000000 4.239718 1.405939 5.183907 2.413347 4.481523 6.097046 3.870563 4.732268 2.477258 2.825756 1.410676 0.000000 2.474793 3.711230 5.352722 2.476675 5.503721 5.952787 3.857260 4.589984 2.465858 1.414336 2.801776 2.447207 0.000000 4.374706 5.411578 1.403439 6.479385 1.254429 2.464859 2.536003 1.537779 3.055712 3.988936 3.427804 4.543921 4.983929 0.000000 3.760240 2.414731 5.649444 1.402931 5.453715 6.597431 4.379815 5.181532 2.862175 2.453167 2.441312 1.420700 1.413476 5.224733 0.000000 3.877601 5.035888 4.102787 6.238428 2.753712 2.732690 1.106280 2.171919 2.160492 3.432604 2.676628 4.075763 4.608303 2.758692 4.871405 0.000000 2.556303 5.832213 4.485694 6.264891 4.020949 2.638880 1.103164 2.136036 2.168431 2.744055 3.390356 4.587769 4.121855 3.459570 4.879913 1.793539 0.000000 2.745464 6.158637 2.461900 6.394948 3.327407 2.102452 2.177010 1.101461 2.783160 3.052448 3.902740 4.930137 4.278241 2.160156 5.086253 3.080814 2.481326 0.000000 4.568871 2.734512 4.360765 4.582769 2.828600 4.710621 2.750684 3.612301 2.162412 3.411190 1.097932 2.171788 3.899604 3.286037 3.435996 2.433214 3.689368 4.267745 0.000000 2.730693 4.588094 6.066611 2.728389 6.483544 6.681076 4.736183 5.366293 3.459863 2.185745 3.901328 3.441959 1.099554 5.852683 2.175309 5.572469 4.841667 4.877525 4.999137 0.000000 5.068760 7.266465 3.726885 8.375749 3.033033 1.025605 2.763652 2.113462 4.195233 5.172916 4.930011 6.308653 6.501344 2.725231 6.993111 2.582832 3.006316 2.992110 4.633457 7.321437 0.000000 4.855725 7.924974 3.206042 8.620823 3.669826 1.024166 3.401832 2.121146 4.644897 5.261660 5.594292 6.844629 6.572455 2.834702 7.272686 3.728801 3.528372 2.383817 5.548774 7.221356 1.708336 0.000000 0.988415 6.083421 5.513132 4.932263 6.155499 5.230368 3.814396 4.238191 3.250136 1.994322 4.410758 4.704875 2.534357 5.249529 3.938882 4.848923 3.490846 3.554213 5.368400 2.366442 6.013504 5.674952 0.000000 6.072383 0.989559 5.914674 3.696587 4.647344 6.993742 4.987496 5.775612 3.942298 4.684113 2.532730 1.975015 4.418954 5.194740 3.246801 4.779251 5.855078 6.236386 2.362310 5.381555 6.950466 7.759263 6.630944 0.000000 5.661672 6.068591 0.996713 7.036848 2.398421 4.046466 4.425607 3.302245 4.587171 5.246378 4.698737 5.438917 5.923739 1.972579 6.017842 4.696072 5.326307 3.444435 4.593184 6.668089 4.353788 3.978690 6.366810 5.881384 0.000000 4.929917 3.697776 7.202096 0.989516 7.319390 8.365437 6.225793 6.940451 4.727510 3.938243 4.417376 3.250178 2.534128 7.005772 1.979150 6.804651 6.588476 6.649646 5.380324 2.360601 8.855235 8.961894 4.714559 4.676558 7.532752 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H11NO5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.010484"
                                 y3="2.707452"
                                 z3="0.140244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.840826"
                                 y3="-2.130613"
                                 z3="-0.530492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.520412"
                                 y3="-0.94189"
                                 z3="1.935568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.080266"
                                 y3="-0.054543"
                                 z3="0.701233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.218649"
                                 y3="-2.040574"
                                 z3="-0.089402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.755714"
                                 y3="0.700448"
                                 z3="-0.586412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.345281"
                                 y3="0.605769"
                                 z3="-1.184379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.399201"
                                 y3="0.448314"
                                 z3="-0.059017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.080474"
                                 y3="0.4459"
                                 z3="-0.689445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.743008"
                                 y3="1.509298"
                                 z3="-0.030116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.792329"
                                 y3="-0.767377"
                                 z3="-0.849124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.114334"
                                 y3="-0.935565"
                                 z3="-0.386496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.070119"
                                 y3="1.36812"
                                 z3="0.438065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.333016"
                                 y3="-0.964377"
                                 z3="0.544879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.763766"
                                 y3="0.149293"
                                 z3="0.261352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.556003"
                                 y3="-0.142651"
                                 z3="-1.971348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.499914"
                                 y3="1.612718"
                                 z3="-1.607595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.193736"
                                 y3="1.182827"
                                 z3="0.735647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.281622"
                                 y3="-1.606819"
                                 z3="-1.338993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.570829"
                                 y3="2.205079"
                                 z3="0.945813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.047864"
                                 y3="0.043646"
                                 z3="-1.317935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.474258"
                                 y3="0.845993"
                                 z3="0.128731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.571331"
                                 y3="3.408522"
                                 z3="0.553663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.278075"
                                 y3="-2.814903"
                                 z3="-0.971272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.530134"
                                 y3="-1.876036"
                                 z3="2.283008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.430736"
                                 y3="0.763586"
                                 z3="1.133642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 N 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.0999999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11-14H,1,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,13,9,8,10,12,15,14,6,1,2,4,3,5/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,15.1/rA:26OOOOO1NCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6s7;s7;s1s9;s9;s2s11;s10;s3s5s8;s4s12s13;s7;s7;s8;s11;s13;s6;s6;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9390895 0.3712016 0.3106876</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= 6328 NPrTT= 32733 LenC2= 5796 LenP2D= 19646.</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= 172 RedAO= T EigKep= 3.19D-04 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26.</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">-779.150166703308</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.126128642713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.024038060596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.372681384379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.246552741666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.149966720259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.222714664120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.443239891090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.293273170831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.474893712300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031653821210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.476612535727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001718823427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.476696904520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084368793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.476702174506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005269987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.476703635914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001461407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.476676595482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000027040431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.476676671715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.476676688062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.476676772244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.476676776622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.476676776861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.476676776926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.476676776935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-779.476676777</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.759832263071e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.831930273213e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.274024229773e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=113383355.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109702 IEndB=      109702 NGot=   939524096 MDV=   828729514</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729514 LenY=   828699489</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 939523660 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=113281453.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 8.02D-15 1.23D-09 XBig12= 2.85D+02 1.15D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 8.02D-15 1.23D-09 XBig12= 9.82D+01 1.95D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 8.02D-15 1.23D-09 XBig12= 4.24D-01 6.81D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 8.02D-15 1.23D-09 XBig12= 3.03D-04 1.59D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 4 Test12= 8.02D-15 1.23D-09 XBig12= 3.86D-08 1.83D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 8.02D-15 1.23D-09 XBig12= 3.18D-12 1.77D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.02D-15 1.23D-09 XBig12= 1.34D-15 3.32D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 383 with 81 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 122.90 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">149.475 12.642 130.005 -16.857 11.803 89.230</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">263.828 47.493 268.607 -44.220 43.448 162.520</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">PT1248.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Aug  1 03:37:55 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-18.81101 -18.79520 -18.79333 -18.78463 -18.76575 -13.98883 -10.03132 -9.97148 -9.96675 -9.96176 -9.94695 -9.91564 -9.91176 -9.90705 -9.89855 -1.01430 -0.97685 -0.97074 -0.95815 -0.93407 -0.81952 -0.77886 -0.71162 -0.67555 -0.65981 -0.61154 -0.58823 -0.55016 -0.52346 -0.50455 -0.49790 -0.47687 -0.46589 -0.44024 -0.42585 -0.41810 -0.40946 -0.40129 -0.37726 -0.37468 -0.35651 -0.35363 -0.34045 -0.33844 -0.32760 -0.32053 -0.31036 -0.30540 -0.30307 -0.29070 -0.27557 -0.25076 -0.23990 -0.21071 -0.19053 -0.17097</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.05369 -0.03483 -0.01381 0.01521 0.03410 0.03751 0.04449 0.06492 0.07774 0.10218 0.11354 0.12501 0.13598 0.14996 0.15153 0.16654 0.17537 0.18090 0.19203 0.19378 0.20438 0.21202 0.22114 0.23646 0.24566 0.25583 0.27030 0.28279 0.30008 0.31656 0.33351 0.34779 0.35304 0.35567 0.35810 0.37133 0.37862 0.38135 0.39881 0.40090 0.41027 0.41500 0.43042 0.43272 0.45059 0.46383 0.47441 0.47607 0.49824 0.50648 0.51723 0.53010 0.53932 0.56778 0.57679 0.58667 0.59414 0.61893 0.63538 0.65768 0.67302 0.68931 0.69500 0.70630 0.71602 0.73425 0.75037 0.76484 0.77558 0.79638 0.81762 0.83042 0.85364 0.87220 0.87906 0.88798 0.91564 0.91714 0.92927 0.96625 0.98018 0.99207 0.99631 1.02394 1.06858 1.08299 1.09431 1.11568 1.13306 1.17588 1.19924 1.23045 1.28980 1.38220 1.39783 1.46232 1.63721 1.68098 1.71364 1.73750 1.77497 22.27220 22.40670 22.52324 22.59276 22.60277 22.66482 22.68704 22.68965 22.78750 31.46746 41.45544 41.50348 41.52344 41.53903 41.54718</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O O O N C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.438923 -0.410996 -0.413981 -0.400413 -0.258248 -0.553878 -0.546420 -0.217689 0.438499 0.118035 -0.530103 0.151185 -0.521691 0.186113 0.174622 0.217050 0.256592 0.291022 0.252447 0.209650 0.277982 0.285499 0.354715 0.355577 0.371640 0.351715</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O O O O N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.084209 -0.055419 -0.042341 -0.048698 -0.258248 0.009603 -0.072777 0.073332 0.438499 0.118035 -0.277656 0.151185 -0.312041 0.186113 0.174622</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">3.98854148e-01 7.75166182e-01 6.46845369e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.49475333e+02 1.26418415e+01 1.30005381e+02 -1.68570318e+01 1.18026302e+01 8.92297500e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.7292 -0.0005 -0.0005 0.0006 6.9314 7.8647 27.8992 33.3344 55.7187</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="72">27.8683 33.2878 55.7114 72.8408 114.5230 168.5146 217.7330 236.6956 256.3375 280.2144 286.4365 292.8499 299.5222 311.8891 321.0062 325.0585 340.3939 390.1864 432.1629 451.2471 471.9458 526.4342 573.4173 582.6156 593.4389 627.2728 660.3462 690.8724 701.6463 720.2322 744.1725 779.7763 786.9426 833.0539 857.3771 955.7998 992.6197 1044.3274 1062.1533 1092.6583 1099.6667 1127.7843 1146.1257 1173.2538 1199.6658 1211.3365 1242.3477 1271.9272 1312.2661 1315.5708 1327.6605 1342.4439 1370.9225 1410.0941 1414.2693 1456.5201 1536.3805 1619.9421 1633.8586 1640.3118 1644.8611 3008.1024 3073.8563 3088.0465 3100.7920 3120.5827 3456.4239 3493.7379 3577.2233 3580.4891 3589.9309 3591.4746</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">5.7876 7.4494 9.3680 4.6536 6.6116 6.1870 5.5436 3.1315 3.2872 2.7471 2.4906 1.4704 2.3254 1.1405 1.8702 1.2395 3.1790 8.3092 3.3028 5.2395 3.6295 4.9607 2.6668 1.5801 3.1807 1.4874 6.8471 4.2697 2.9390 5.1526 5.1121 2.6054 2.4753 3.0186 1.5271 1.8865 2.8484 2.2536 4.3750 2.0974 3.4150 1.3707 1.3066 1.2370 1.4389 1.4351 1.5573 1.9819 1.4630 2.7918 1.7806 1.7769 1.3398 6.0211 4.3177 1.1398 3.3147 7.0735 1.1362 6.1875 6.6961 1.0616 1.0906 1.0964 1.0909 1.0916 1.0445 1.0638 1.0659 1.0663 1.0987 1.0662</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0026 0.0049 0.0171 0.0145 0.0511 0.1035 0.1548 0.1034 0.1273 0.1271 0.1204 0.0743 0.1229 0.0654 0.1135 0.0772 0.2170 0.7453 0.3634 0.6286 0.4763 0.8100 0.5166 0.3160 0.6600 0.3448 1.7591 1.2007 0.8525 1.5748 1.6680 0.9334 0.9032 1.2343 0.6614 1.0154 1.6535 1.4481 2.9081 1.4754 2.4331 1.0272 1.0112 1.0032 1.2201 1.2407 1.4162 1.8891 1.4843 2.8468 1.8492 1.8867 1.4836 7.0538 5.0882 1.4246 4.6099 10.9367 1.7870 9.8088 10.6741 5.6598 6.0712 6.1601 6.1799 6.2633 7.3521 7.6504 8.0364 8.0539 8.3423 8.1030</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.5947 1.3788 1.4578 0.5326 0.3013 2.1402 1.9750 5.9014 4.2014 42.1967 24.7886 50.0797 16.7839 23.2455 96.3517 164.5826 45.5313 0.7004 11.8806 3.4633 68.9095 9.0848 72.7219 178.7006 45.7162 119.0536 7.3956 16.4117 23.0262 17.6341 9.6468 7.7948 35.2708 8.4367 24.5168 17.2426 62.4940 210.1226 90.1382 252.0179 21.8306 274.0225 202.6830 4.9359 22.6201 10.8788 5.0094 6.3312 21.9245 5.9636 20.4613 14.2537 8.0854 45.0562 43.1047 19.4427 128.4551 11.1447 57.8099 20.6639 157.5950 21.7186 1.9825 8.0837 17.6775 4.7115 3.0898 14.4087 35.5788 40.0961 5.0484 25.1894</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
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                        id="a22"
                        x3="-4.54936"
                        y3="0.614184"
                        z3="0.111633"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.364922"
                        y3="3.450057"
                        z3="-0.001244"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.386273"
                        y3="-2.851646"
                        z3="0.413597"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.560721"
                        y3="-1.614416"
                        z3="-2.516794"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.313723"
                        y3="1.126514"
                        z3="-1.112632"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">202.0999999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H11NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11-14H,1,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,13,9,8,10,12,15,14,6,1,2,4,3,5/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,15.1/rA:26OOOOO1NCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6s7;s7;s1s9;s9;s2s11;s10;s3s5s8;s4s12s13;s7;s7;s8;s11;s13;s6;s6;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
