<?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-KIMIK2120</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000151397</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-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="1.5888" y3="1.0769" z3="1.4401"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.4421"
                        y3="-1.3965"
                        z3="-1.0217"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.9816"
                        y3="-1.5623"
                        z3="1.1942"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.5479"
                        y3="2.4460"
                        z3="-0.9260"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.6571"
                        y3="0.9849"
                        z3="-0.8132"/>
                  <atom elementType="C" id="a6" x3="1.8330" y3="0.6155" z3="0.1177"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.6644"
                        y3="0.3542"
                        z3="-0.4004"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.0011"
                        y3="-0.8842"
                        z3="-0.9087"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.4881"
                        y3="1.0390"
                        z3="0.4701"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.0780"
                        y3="-0.8824"
                        z3="0.1809"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.2128"
                        y3="-1.4622"
                        z3="-0.5302"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.6998"
                        y3="0.4609"
                        z3="0.8487"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.0621"
                        y3="-0.7898"
                        z3="0.3486"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.8950"
                        y3="0.6247"
                        z3="-1.8234"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.7607"
                        y3="1.0886"
                        z3="-0.2274"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.3521"
                        y3="-1.4146"
                        z3="-1.5985"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.2245"
                        y3="2.0056"
                        z3="0.8880"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.1217"
                        y3="2.6823"
                        z3="-1.6579"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.4420"
                        y3="2.8332"
                        z3="-1.2255"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.4957"
                        y3="-2.4354"
                        z3="-0.9208"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.3596"
                        y3="0.9825"
                        z3="1.5359"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.0052"
                        y3="-1.2402"
                        z3="0.6437"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.4012"
                        y3="0.9345"
                        z3="1.9554"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.6046"
                        y3="-2.3626"
                        z3="-0.9722"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <formula concise="C 9 H 11 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">170.10119999999995</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/C9H11NO3/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8,11-12H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,8,9,7,5,6,10,4,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,13.1/rA:24OOO1NCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1s5;s5;s7;s7;s2s3s6;s8;s9;s11s12;s5;s6;s8;s9;s4;s4;s11;s12;s13;s1;s2;/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-4615.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=000151397.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000151397</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">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="24">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="24">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="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">6 23 10 24 10 5 18 19 6 7 14 10 15 8 9 11 16 12 17 13 20 13 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.4217 0.9725 1.3576 0.9809 1.2241 1.4695 1.0197 1.0193 1.5446 1.5214 1.0986 1.5191 1.0971 1.3804 1.3803 1.3948 1.0855 1.3949 1.0856 1.3949 1.0861 1.3949 1.0861 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">6 10 5 5 18 4 4 4 6 6 7 1 1 1 5 5 10 5 5 8 7 7 11 7 7 12 2 2 3 8 8 13 9 9 13 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">23 24 18 19 19 6 7 14 7 14 14 5 10 15 10 15 15 8 9 9 11 16 16 12 17 17 3 6 6 13 20 20 13 21 21 12 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">107.5682 111.8813 109.5291 109.5759 106.0847 109.9148 111.6212 105.7543 113.4915 108.115 107.5591 110.6221 107.9996 107.3307 112.5612 110.5518 107.5733 118.9399 118.9343 122.1257 118.9302 121.7715 119.2969 118.9431 122.6588 118.3899 122.9619 112.3207 124.7101 120.0086 119.9982 119.9931 119.9949 120.0264 119.9783 119.9974 120.0017 120.0009</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">23 23 23 24 24 18 18 18 19 19 19 4 4 4 7 7 7 14 14 14 4 4 6 6 14 14 1 1 5 5 15 15 5 5 9 9 5 5 8 8 7 7 16 16 7 7 17 17 8 8 20 20 9 9 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">6 6 6 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">5 10 15 3 6 6 7 14 6 7 14 1 10 15 1 10 15 1 10 15 8 9 8 9 8 9 2 3 2 3 2 3 11 16 11 16 12 17 12 17 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">-172.1916 64.2145 -51.504 0.5511 179.6079 170.5205 -62.6348 54.0451 54.5356 -178.6197 -61.9399 64.1254 -174.9524 -54.6254 -61.6623 59.2599 179.5869 179.1091 -59.9687 60.3583 145.1122 -34.8732 -90.013 90.0016 29.5332 -150.4522 -174.363 4.6743 63.2248 -117.7379 -58.8034 120.2339 -179.9938 -0.4247 -0.0089 179.5602 179.9995 -1.066 0.0146 178.9491 -0.0065 179.9132 -179.5864 0.3332 -0.005 179.7527 -178.9853 0.7724 0.0158 -179.9621 -179.9039 0.1182 -0.01 179.9679 -179.7678 0.2101</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">128</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 5050 NPrTT= 25957 LenC2= 4795 LenP2D= 16784.</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= 152 RedAO= T EigKep= 9.48D-04 NBF= 152</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 15 out of a maximum of 128</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="66">0.00117 0.00302 0.00549 0.00667 0.00780 0.00871 0.01664 0.02156 0.02157 0.02158 0.02160 0.02200 0.02240 0.02252 0.02297 0.02426 0.04128 0.04619 0.05287 0.05519 0.05725 0.05914 0.07573 0.14033 0.15235 0.15832 0.16000 0.16001 0.16005 0.16010 0.16033 0.16534 0.17284 0.18356 0.18789 0.20055 0.22003 0.22028 0.23413 0.24050 0.25143 0.25692 0.26880 0.30733 0.31490 0.33548 0.33895 0.35151 0.35264 0.35275 0.35334 0.35401 0.36055 0.39305 0.42443 0.43142 0.44373 0.44481 0.45581 0.46483 0.47082 0.48739 0.49091 0.51168 0.53110 0.90055</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.55240257D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00184064 0.00000218 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00001238 0.00001226 0.00001226</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="118">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="118">2.73271 1.87918 2.63883 1.88202 2.36188 2.76616 1.92903 1.93011 3.00021 2.88573 2.11056 2.88759 2.08931 2.67708 2.68180 2.67107 2.07438 2.66941 2.06848 2.67221 2.07094 2.67420 2.07132 2.07106 1.89227 1.91350 2.01803 2.03680 2.00034 1.88347 1.92953 1.98575 1.94282 1.82919 1.89143 2.00103 1.91679 1.84931 1.92013 1.87175 1.90093 2.10640 2.09477 2.08180 2.10311 2.08716 2.09289 2.09801 2.06458 2.12047 2.14766 1.95579 2.17946 2.09492 2.09333 2.09491 2.09928 2.09180 2.09211 2.08925 2.09594 2.09798 1.48676 -0.68537 -2.73583 -0.00964 -3.12714 -2.97579 -0.84732 1.28560 0.87597 3.00444 -1.14583 1.12890 -2.98392 -0.91895 -0.99134 1.17902 -3.03919 -3.03232 -0.86196 1.20301 2.41322 -0.75097 -1.77678 1.34221 0.22592 -2.93827 -2.87898 0.28722 1.18593 -1.93105 -0.86097 2.30523 3.11499 -0.03560 -0.00417 3.12843 -3.11636 0.04201 0.00295 -3.12186 0.00128 3.13752 -3.13129 0.00495 0.00115 3.14155 3.12541 -0.01737 0.00284 3.13888 -3.13339 0.00265 -0.00406 -3.14008 3.13873 0.00270</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="118">0.00001 -0.00005 -0.00006 0.00003 -0.00002 0.00005 -0.00001 -0.00002 0.00003 -0.00007 0.00001 0.00006 -0.00005 0.00003 0.00005 -0.00005 0.00002 -0.00010 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00004 -0.00004 -0.00003 0.00003 0.00001 -0.00003 0.00002 0.00003 -0.00002 0.00000 0.00005 0.00000 -0.00003 -0.00005 0.00000 0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00007 0.00006 0.00001 -0.00005 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="118">0.00015 -0.00003 -0.00017 0.00001 0.00001 0.00028 0.00006 0.00008 -0.00042 0.00004 0.00002 0.00013 -0.00004 0.00002 0.00003 -0.00001 0.00002 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00016 0.00008 -0.00074 -0.00067 -0.00052 -0.00005 -0.00017 -0.00002 0.00009 0.00017 0.00001 0.00022 -0.00019 -0.00015 -0.00007 0.00026 -0.00007 0.00002 0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00012 0.00011 0.00010 -0.00012 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00163 -0.00155 -0.00129 -0.00025 0.00012 -0.00173 -0.00175 -0.00189 0.00137 0.00135 0.00121 0.00103 0.00089 0.00091 0.00122 0.00108 0.00110 0.00107 0.00093 0.00095 0.00080 0.00077 0.00069 0.00066 0.00094 0.00091 0.00118 0.00156 0.00108 0.00146 0.00085 0.00123 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00021 0.00001 0.00018 -0.00004 0.00001 -0.00004 0.00001 -0.00001 0.00002 -0.00020 -0.00016 0.00004 0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00004 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="118">-0.00005 -0.00008 0.00003 0.00006 -0.00007 0.00030 0.00008 0.00004 0.00013 -0.00024 0.00001 0.00026 -0.00012 0.00006 0.00007 -0.00008 0.00006 -0.00017 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00058 0.00029 -0.00053 -0.00056 -0.00039 0.00006 -0.00004 0.00008 0.00006 -0.00011 -0.00005 -0.00001 0.00018 -0.00025 -0.00007 0.00000 0.00015 0.00002 0.00004 -0.00006 0.00003 -0.00007 0.00004 0.00002 -0.00034 0.00032 -0.00005 -0.00010 0.00015 -0.00002 -0.00002 0.00004 0.00002 -0.00005 0.00002 0.00001 0.00000 -0.00001 0.00015 0.00010 -0.00003 0.00013 0.00018 -0.00120 -0.00111 -0.00115 0.00091 0.00100 0.00097 0.00060 0.00079 0.00092 0.00058 0.00076 0.00089 0.00067 0.00085 0.00098 -0.00069 -0.00061 -0.00060 -0.00052 -0.00073 -0.00065 0.00029 0.00035 0.00022 0.00028 0.00018 0.00024 -0.00007 -0.00010 -0.00016 -0.00018 0.00000 -0.00007 0.00008 0.00002 0.00010 0.00008 0.00012 0.00010 0.00005 -0.00004 0.00011 0.00002 0.00004 0.00000 0.00006 0.00002 -0.00011 -0.00008 -0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="118">0.00010 -0.00011 -0.00014 0.00006 -0.00006 0.00058 0.00015 0.00013 -0.00029 -0.00020 0.00003 0.00039 -0.00017 0.00008 0.00010 -0.00009 0.00008 -0.00019 0.00005 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00042 0.00037 -0.00133 -0.00129 -0.00100 0.00001 -0.00021 0.00006 0.00016 0.00006 -0.00004 0.00021 -0.00001 -0.00040 -0.00014 0.00026 0.00007 0.00004 0.00006 -0.00009 0.00005 -0.00009 0.00004 0.00003 -0.00046 0.00043 0.00004 -0.00022 0.00016 -0.00002 -0.00002 0.00005 0.00003 -0.00007 0.00004 0.00000 0.00000 0.00000 -0.00148 -0.00145 -0.00131 -0.00013 0.00030 -0.00291 -0.00284 -0.00302 0.00227 0.00234 0.00216 0.00163 0.00167 0.00183 0.00180 0.00184 0.00199 0.00174 0.00178 0.00194 0.00011 0.00017 0.00009 0.00014 0.00021 0.00027 0.00147 0.00191 0.00130 0.00174 0.00103 0.00147 -0.00008 -0.00010 -0.00014 -0.00016 0.00003 0.00014 0.00009 0.00020 0.00006 0.00008 0.00008 0.00010 0.00004 -0.00002 -0.00008 -0.00015 0.00007 0.00002 0.00005 -0.00001 -0.00012 -0.00007 -0.00006 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="118">2.73281 1.87906 2.63869 1.88208 2.36182 2.76674 1.92918 1.93023 2.99992 2.88553 2.11060 2.88798 2.08915 2.67716 2.68190 2.67097 2.07446 2.66922 2.06853 2.67221 2.07094 2.67420 2.07133 2.07105 1.89185 1.91387 2.01670 2.03551 1.99935 1.88348 1.92931 1.98580 1.94298 1.82925 1.89138 2.00124 1.91678 1.84891 1.91999 1.87200 1.90100 2.10643 2.09483 2.08170 2.10316 2.08707 2.09293 2.09804 2.06412 2.12090 2.14770 1.95558 2.17962 2.09490 2.09331 2.09496 2.09931 2.09173 2.09215 2.08925 2.09594 2.09798 1.48528 -0.68682 -2.73715 -0.00976 -3.12684 -2.97870 -0.85016 1.28258 0.87824 3.00678 -1.14367 1.13054 -2.98225 -0.91711 -0.98954 1.18086 -3.03719 -3.03058 -0.86018 1.20495 2.41334 -0.75080 -1.77670 1.34235 0.22613 -2.93800 -2.87752 0.28913 1.18723 -1.92931 -0.85994 2.30670 3.11491 -0.03570 -0.00431 3.12827 -3.11633 0.04216 0.00304 -3.12166 0.00134 3.13760 -3.13121 0.00505 0.00119 3.14153 3.12533 -0.01752 0.00292 3.13889 -3.13334 0.00264 -0.00418 -3.14015 3.13867 0.00270</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000096 0.000025 0.008142 0.001841</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.708509e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">6 23 10 24 10 5 18 19 6 7 14 10 15 8 9 11 16 12 17 13 20 13 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.4461 0.9944 1.3964 0.9959 1.2499 1.4638 1.0208 1.0214 1.5876 1.5271 1.1169 1.528 1.1056 1.4167 1.4191 1.4135 1.0977 1.4126 1.0946 1.4141 1.0959 1.4151 1.0961 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">6 10 5 5 18 4 4 4 6 6 7 1 1 1 5 5 10 5 5 8 7 7 11 7 7 12 2 2 3 8 8 13 9 9 13 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">23 24 18 19 19 6 7 14 7 14 14 5 10 15 10 15 15 8 9 9 11 16 16 12 17 17 3 6 6 13 20 20 13 21 21 12 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">108.4191 109.6356 115.6247 116.7 114.6113 107.915 110.5537 113.7749 111.3156 104.805 108.3707 114.6506 109.8238 105.9577 110.0151 107.2432 108.9155 120.6877 120.0217 119.2781 120.4991 119.5853 119.9136 120.207 118.2917 121.4941 123.0517 112.0586 124.8739 120.0303 119.9392 120.0298 120.2796 119.8511 119.8692 119.7052 120.0886 120.2054</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">23 23 23 24 24 18 18 18 19 19 19 4 4 4 7 7 7 14 14 14 4 4 6 6 14 14 1 1 5 5 15 15 5 5 9 9 5 5 8 8 7 7 16 16 7 7 17 17 8 8 20 20 9 9 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">6 6 6 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">5 10 15 3 6 6 7 14 6 7 14 1 10 15 1 10 15 1 10 15 8 9 8 9 8 9 2 3 2 3 2 3 11 16 11 16 12 17 12 17 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">85.1851 -39.2687 -156.7518 -0.5521 -179.172 -170.5001 -48.5477 73.6594 50.1892 172.1416 -65.6514 64.6813 -170.9661 -52.6518 -56.7995 67.5531 -174.1326 -173.7393 -49.3867 68.9276 138.2675 -43.0274 -101.8021 76.903 12.9443 -168.3506 -164.9537 16.4563 67.9489 -110.6411 -49.3298 132.0802 178.4758 -2.0395 -0.2388 179.2458 -178.5543 2.4072 0.169 -178.8694 0.0734 179.7664 -179.4095 0.2834 0.0658 179.9977 179.0728 -0.9953 0.1629 179.8443 -179.5298 0.1517 -0.2324 -179.9135 179.8357</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.5888" y3="1.0769" z3="1.4401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.4421"
                                 y3="-1.3965"
                                 z3="-1.0217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.9816"
                                 y3="-1.5623"
                                 z3="1.1942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.5479"
                                 y3="2.4460"
                                 z3="-0.9260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.6571"
                                 y3="0.9849"
                                 z3="-0.8132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="1.8330" y3="0.6155" z3="0.1177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.6644"
                                 y3="0.3542"
                                 z3="-0.4004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.0011"
                                 y3="-0.8842"
                                 z3="-0.9087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.4881"
                                 y3="1.0390"
                                 z3="0.4701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.0780"
                                 y3="-0.8824"
                                 z3="0.1809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.2128"
                                 y3="-1.4622"
                                 z3="-0.5302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.6998"
                                 y3="0.4609"
                                 z3="0.8487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.0621"
                                 y3="-0.7898"
                                 z3="0.3486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.8950"
                                 y3="0.6247"
                                 z3="-1.8234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.7607"
                                 y3="1.0886"
                                 z3="-0.2274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.3521"
                                 y3="-1.4146"
                                 z3="-1.5985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.2245"
                                 y3="2.0056"
                                 z3="0.8880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.1217"
                                 y3="2.6823"
                                 z3="-1.6579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.4420"
                                 y3="2.8332"
                                 z3="-1.2255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.4957"
                                 y3="-2.4354"
                                 z3="-0.9208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.3596"
                                 y3="0.9825"
                                 z3="1.5359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.0052"
                                 y3="-1.2402"
                                 z3="0.6437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.4012"
                                 y3="0.9345"
                                 z3="1.9554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.6046"
                                 y3="-2.3626"
                                 z3="-0.9722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.10119999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11NO3/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8,11-12H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,8,9,7,5,6,10,4,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,13.1/rA:24OOO1NCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1s5;s5;s7;s7;s2s3s6;s8;s9;s11s12;s5;s6;s8;s9;s4;s4;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 3.592532 0.000000 2.679577 2.269309 0.000000 2.925122 4.285086 4.755756 0.000000 2.440059 2.983415 3.503168 1.469511 0.000000 1.421712 2.391104 2.433875 2.468101 1.544594 0.000000 2.997773 3.619573 3.635524 2.474177 1.521364 2.563925 0.000000 4.008785 3.482936 3.711941 3.672864 2.500456 3.366708 1.380352 0.000000 3.226399 4.858354 4.396578 2.841486 2.500334 3.366488 1.380291 2.415979 0.000000 2.379865 1.357613 1.224064 3.826837 2.548333 1.519119 3.063959 3.266204 4.061094 0.000000 4.978079 4.681237 4.536140 4.801265 3.782157 4.594030 2.390335 1.394834 2.789586 4.387801 0.000000 4.372791 5.778189 5.111577 4.199731 3.782230 4.593968 2.390500 2.789862 1.394903 5.007772 2.415957 0.000000 5.129017 5.704562 5.172108 5.012695 4.281564 5.098057 2.760200 2.416079 2.415936 5.143669 1.394891 1.394852 0.000000 3.366939 2.668612 3.881955 2.059840 1.098565 2.155875 2.128339 2.590106 3.333310 2.772735 3.960548 4.482135 4.730437 0.000000 2.038147 2.628334 3.107284 2.688319 2.186103 1.097062 3.507219 4.302005 4.305957 2.125472 5.597675 5.600809 6.145337 2.498651 0.000000 4.382665 2.853170 3.642409 4.020757 2.718967 3.441121 2.159080 1.085518 3.404373 3.058576 2.146098 3.875304 3.394948 2.400955 4.223204 0.000000 3.013628 5.353989 4.806532 2.574092 2.734288 3.445874 2.168135 3.410129 1.085560 4.443764 3.874747 2.136388 3.388508 3.708215 4.238729 4.317584 0.000000 3.885965 4.859468 5.529464 1.019745 2.049686 3.353397 2.701089 3.748942 3.015936 4.574599 4.777163 4.226613 4.972673 2.301040 3.590883 4.103803 2.855818 0.000000 3.195554 4.351103 5.046438 1.019333 2.049944 2.622072 3.356062 4.459615 3.831410 4.023449 5.682558 5.204289 5.990896 2.352481 2.403914 4.626200 3.501718 1.629386 0.000000 5.881602 5.046916 5.028095 5.752529 4.652975 5.396676 3.377328 2.154112 3.875734 4.954219 1.086149 3.400197 2.154109 4.655722 6.366249 2.469075 4.960866 5.689468 6.584563 0.000000 4.950227 6.772052 5.926313 4.844723 4.653188 5.395283 3.377591 3.875972 2.154445 5.906045 3.400070 1.086115 2.153888 5.432728 6.370130 4.961412 2.454620 4.855273 5.840016 4.296945 0.000000 6.107048 6.660756 6.020679 6.064878 5.367557 6.148567 3.846193 3.400191 3.400100 6.111262 2.154071 2.154028 1.085993 5.794514 7.208296 4.289874 4.281027 5.980380 7.053969 2.480878 2.480568 0.000000 0.972525 3.781317 2.643766 3.744572 3.272548 1.949809 3.909533 4.804829 4.164576 2.560163 5.762931 5.241115 5.950014 4.079699 2.217567 5.072390 3.928396 4.740861 3.826650 6.603664 5.776253 6.891432 0.000000 4.322176 0.980921 2.392049 5.230180 3.876054 3.263790 4.288860 3.897534 5.513738 1.948830 4.920714 6.278892 6.027412 3.545594 3.534102 3.167496 6.099469 5.775285 5.330304 5.101079 7.283676 6.896403 4.413964 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1588083 0.6324176 0.5297528</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-9.97372 -9.94013 -9.89942 -9.89417 -9.89309 -9.89244 -9.89027 -9.88409 -1.04706 -0.96561 -0.94728 -0.82704 -0.77659 -0.70788 -0.67542 -0.67147 -0.60431 -0.56525 -0.54288 -0.51876 -0.48701 -0.48214 -0.45234 -0.43896 -0.42134 -0.41388 -0.40282 -0.39463 -0.37568 -0.37333 -0.36073 -0.35033 -0.34623 -0.31909 -0.29744 -0.29579 -0.28950 -0.27724 -0.24229 -0.22851 -0.22034 -0.21689 -0.18131</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="104">-0.05400 -0.02527 -0.02426 0.02897 0.04014 0.07146 0.10093 0.10661 0.11385 0.14056 0.14265 0.14695 0.15022 0.15296 0.17344 0.17693 0.18159 0.19241 0.20731 0.20930 0.22111 0.24271 0.25631 0.27476 0.28691 0.29080 0.29668 0.31401 0.33664 0.35117 0.35802 0.36452 0.37051 0.37563 0.38376 0.39305 0.40618 0.41060 0.41786 0.42203 0.42929 0.44564 0.46538 0.47298 0.49180 0.49770 0.52127 0.52989 0.54253 0.55286 0.57901 0.59711 0.61879 0.63459 0.63605 0.66402 0.67376 0.68493 0.70046 0.72549 0.73735 0.75438 0.77325 0.80016 0.82134 0.83464 0.85725 0.89219 0.91202 0.92908 0.93931 0.95809 0.97201 0.99137 1.02773 1.05678 1.07214 1.08297 1.11010 1.12806 1.14882 1.18885 1.23973 1.26282 1.30379 1.36797 1.50663 1.55004 1.61668 1.69581 1.76013 22.31137 22.41927 22.54485 22.57379 22.59314 22.65448 22.68755 22.71208 22.82258 31.50349 41.45647 41.51249 41.54364</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="152">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="152">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="152">-18.82301 -18.77208 -18.76084 -13.97629 -10.03990 -9.97372 -9.94013 -9.89942 -9.89417 -9.89309 -9.89244 -9.89027 -9.88409 -1.04706 -0.96561 -0.94728 -0.82704 -0.77659 -0.70788 -0.67542 -0.67147 -0.60431 -0.56525 -0.54288 -0.51876 -0.48701 -0.48214 -0.45234 -0.43896 -0.42134 -0.41388 -0.40282 -0.39463 -0.37568 -0.37333 -0.36073 -0.35033 -0.34623 -0.31909 -0.29744 -0.29579 -0.28950 -0.27724 -0.24229 -0.22851 -0.22034 -0.21689 -0.18131 -0.05400 -0.02527 -0.02426 0.02897 0.04014 0.07146 0.10093 0.10661 0.11385 0.14056 0.14265 0.14695 0.15022 0.15296 0.17344 0.17693 0.18159 0.19241 0.20731 0.20930 0.22111 0.24271 0.25631 0.27476 0.28691 0.29080 0.29668 0.31401 0.33664 0.35117 0.35802 0.36452 0.37051 0.37563 0.38376 0.39305 0.40618 0.41060 0.41786 0.42203 0.42929 0.44564 0.46538 0.47298 0.49180 0.49770 0.52127 0.52989 0.54253 0.55286 0.57901 0.59711 0.61879 0.63459 0.63605 0.66402 0.67376 0.68493 0.70046 0.72549 0.73735 0.75438 0.77325 0.80016 0.82134 0.83464 0.85725 0.89219 0.91202 0.92908 0.93931 0.95809 0.97201 0.99137 1.02773 1.05678 1.07214 1.08297 1.11010 1.12806 1.14882 1.18885 1.23973 1.26282 1.30379 1.36797 1.50663 1.55004 1.61668 1.69581 1.76013 22.31137 22.41927 22.54485 22.57379 22.59314 22.65448 22.68755 22.71208 22.82258 31.50349 41.45647 41.51249 41.54364</array>
                     <matrix cols="152"
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                        <scalar dataType="xsd:string" dictRef="x:label">24  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="152">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8335</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.9957 -71.6217 -76.0072</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.1695 -3.7651 2.0295</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.2125 -1.4135 -5.7990 2.1695 -3.7651 2.0295</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">18.6341 -27.4969 3.6519 8.9483 -3.7931 19.7278 1.8159 12.5015 -28.5800 4.6907</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1603.1130 -770.8100 -407.6940 16.2931 -6.0957 -39.6193 -0.5050 26.4299 -2.1402 -353.6846 -348.2763 -177.8038 36.4284 -35.9898 6.2256</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
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                                 y3="1.173537"
                                 z3="1.443896">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="2.775284"
                                 y3="-1.294032"
                                 z3="-0.995707">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="0.610248"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="0.935184"
                                 z3="-0.938685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="1.084381"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.10119999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11NO3/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8,11-12H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,8,9,7,5,6,10,4,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,13.1/rA:24OOO1NCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1s5;s5;s7;s7;s2s3s6;s8;s9;s11s12;s5;s6;s8;s9;s4;s4;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 3.659561 0.000000 2.774221 2.327203 0.000000 3.012771 4.268659 4.750103 0.000000 2.554786 3.031372 3.481015 1.463787 0.000000 1.446088 2.426438 2.465981 2.468406 1.587645 0.000000 3.040299 3.799385 3.572541 2.458485 1.527062 2.571988 0.000000 4.172639 3.887855 3.772294 3.673479 2.558700 3.521609 1.416651 0.000000 3.112909 4.981426 4.235750 2.914477 2.552340 3.285355 1.419145 2.446890 0.000000 2.434100 1.396411 1.249855 3.809134 2.552692 1.528049 3.103482 3.483085 4.018542 0.000000 5.095858 5.103255 4.561406 4.831466 3.859159 4.720428 2.457094 1.413467 2.828126 4.588646 0.000000 4.270092 5.977046 4.950533 4.280138 3.852303 4.545051 2.454912 2.822710 1.412591 5.005817 2.446512 0.000000 5.138090 6.031741 5.095179 5.078501 4.366942 5.141892 2.840139 2.449096 2.452317 5.248241 1.414075 1.415125 0.000000 3.441827 2.563570 3.699699 2.169842 1.116863 2.161990 2.157391 2.619425 3.447879 2.636283 4.028261 4.607705 4.842272 0.000000 2.047603 2.610928 3.216914 2.620455 2.187159 1.105618 3.497227 4.452388 4.213318 2.157003 5.728191 5.542707 6.188543 2.510861 0.000000 4.630418 3.384142 3.822645 3.987808 2.761635 3.678133 2.178858 1.097715 3.441392 3.385793 2.179541 3.920384 3.443102 2.360785 4.463387 0.000000 2.767289 5.336096 4.594926 2.622877 2.726043 3.246572 2.164391 3.429033 1.094591 4.296385 3.922391 2.192956 3.453183 3.783665 4.008317 4.331744 0.000000 3.907894 5.021056 5.539513 1.020799 2.115925 3.406081 2.666375 3.739084 2.999896 4.640181 4.766063 4.208169 4.961375 2.628857 3.620074 4.098107 2.794465 0.000000 3.258677 4.391322 5.119321 1.021369 2.128237 2.676360 3.392317 4.563067 3.870074 4.071552 5.789199 5.257946 6.080261 2.595995 2.387135 4.738496 3.448982 1.718615 0.000000 6.048860 5.551475 5.122719 5.776853 4.735540 5.570920 3.448086 2.178312 3.924008 5.221822 1.095896 3.440786 2.179832 4.710234 6.553051 2.507837 5.018208 5.682981 6.705882 0.000000 4.779879 6.929973 5.727131 4.947627 4.727673 5.306249 3.446791 3.918807 2.176742 5.863023 3.439729 1.096098 2.179217 5.576819 6.264512 5.016474 2.530109 4.841505 5.880470 4.346667 0.000000 6.110899 7.012258 5.948134 6.141828 5.462882 6.197465 3.936094 3.442571 3.445545 6.227284 2.180515 2.182712 1.095957 5.917099 7.257865 4.348581 4.362694 5.973065 7.148840 2.511963 2.512386 0.000000 0.994417 3.829623 2.360995 3.633584 2.934637 1.997188 2.942712 3.895247 2.869534 2.459292 4.607870 3.779294 4.560768 3.798365 2.850309 4.458498 2.742534 4.416697 4.067326 5.530985 4.270185 5.459847 0.000000 4.385709 0.995921 2.415249 5.213158 3.904780 3.294656 4.443483 4.275911 5.616254 1.968879 5.337045 6.459673 6.343283 3.403781 3.546287 3.678614 6.072395 5.928441 5.380997 5.621846 7.424982 7.243491 4.391330 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1453420 0.6031147 0.5224840</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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 5050 NPrTT= 25957 LenC2= 4785 LenP2D= 16731.</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= 152 RedAO= T EigKep= 9.93D-04 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24.</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">-628.858240585187</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-628.811883505326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.046357079861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.061907606232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.250024100907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.028243184021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.033664422211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.143046842963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114803658941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.161790523984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018743681022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.162226022855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000435498871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.162346563751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000120540897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.162354849021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008285270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.162374642379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019793358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.162374737860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.162374840977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.162374883257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.162374901146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.162374902238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.162374902320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.162374902329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-629.162374902</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.270754130711e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.085953059777e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.022740138463e+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=69491756.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       90038 IEndB=       90038 NGot=  2818572288 MDV=  2750871245</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2750871245 LenY=  2750847700</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=  11628 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">8.45008284e-01 -1.27131730e-01 -1.24276531e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">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">-0.019247842 0.015082291 0.009448918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006588904 0.002660594 -0.031687090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000200665 -0.021446157 0.030967297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000685075 0.009798910 0.003647064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001560184 0.000614988 -0.010108361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001418103 -0.000473262 -0.001599907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036647239 0.020889549 -0.007353419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006409208 -0.017567188 -0.007161032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015632750 0.011476573 0.017838910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005796366 0.014609737 -0.005938851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003801789 -0.012502259 -0.004331441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007154452 0.004620747 0.006422486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011904852 -0.006005704 0.003456880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007503399 -0.017021817 -0.003268638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007765204 0.002647217 -0.014402649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005917661 -0.001248158 -0.004905939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007597234 0.004254030 -0.002449926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011967258 0.002895069 -0.001694455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010909427 0.007158583 0.003514425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002068856 -0.006120922 -0.002353167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004160019 0.003050484 0.004350413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006112925 -0.003103335 0.001686179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008943845 -0.002835646 0.014026186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001639745 -0.011434326 0.001896118</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.036647239</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011030206</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">-629.186473622930</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.186512634231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039011301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.186506841733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005792498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.186513601511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006759778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.186513759545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000158034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.186513773593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.186513774309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.186513774343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.186513774355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-629.186513774</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">6.262033297958e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.064161345179e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.012200938253e+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=69491756.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       90038 IEndB=       90038 NGot=  2818572288 MDV=  2750871245</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2750871245 LenY=  2750847700</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=  11628 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="152">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="152">O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="152">-18.827463 -18.783255 -18.763808 -13.977990 -10.048888 -9.976730 -9.949011 -9.914327 -9.908124 -9.907804 -9.907267 -9.906041 -9.900470 -1.033388 -0.957619 -0.935661 -0.816273 -0.772217 -0.703064 -0.676484 -0.673880 -0.600010 -0.563526 -0.546775 -0.522091 -0.489521 -0.471080 -0.447623 -0.438387 -0.425021 -0.421336 -0.405366 -0.394608 -0.379470 -0.375897 -0.367665 -0.352056 -0.350146 -0.321476 -0.301711 -0.299349 -0.291533 -0.289829 -0.251693 -0.234866 -0.225743 -0.220481 -0.180402 -0.066904 -0.041024 -0.038375 0.022506 0.050870 0.073348 0.088581 0.100387 0.115583 0.122325 0.123130 0.133126 0.138890 0.140789 0.158659 0.165519 0.169506 0.186731 0.189005 0.207966 0.219538 0.229997 0.245495 0.256889 0.270012 0.277751 0.287860 0.301484 0.329869 0.337260 0.345329 0.355153 0.361306 0.367168 0.377058 0.380898 0.387040 0.399400 0.401774 0.420868 0.423383 0.433717 0.438801 0.462109 0.464068 0.477203 0.503189 0.509008 0.520394 0.547244 0.571544 0.585910 0.604149 0.617928 0.623316 0.635632 0.657980 0.675371 0.701850 0.712675 0.715632 0.752838 0.764238 0.787335 0.806777 0.833442 0.871068 0.898417 0.904426 0.906846 0.926348 0.935104 0.960352 0.974736 1.024730 1.049754 1.058705 1.064610 1.108533 1.122229 1.174007 1.205798 1.224230 1.251119 1.287995 1.353476 1.424717 1.495364 1.606896 1.681665 1.739279 22.298198 22.395162 22.533320 22.558312 22.582560 22.636105 22.664149 22.688062 22.780249 31.488244 41.443125 41.506252 41.531634</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="152">29.116071 29.117033 29.117810 22.048904 15.956562 15.958363 15.959210 15.954750 15.955470 15.955210 15.956288 15.955878 15.954400 2.505368 2.736996 2.648555 1.747538 1.541493 1.714765 1.672103 1.612159 1.736943 1.776659 1.436526 1.521011 1.594247 1.245433 1.225102 1.730023 1.801199 1.539076 1.429016 1.696284 1.611677 1.322518 1.400585 1.438024 2.166762 1.013408 1.599000 1.411272 2.329549 2.183036 2.418093 1.761457 1.195480 1.675392 1.658966 2.293577 1.443591 1.412824 1.608043 1.667560 1.314956 1.615283 1.244439 1.298598 1.974278 1.741563 1.211244 1.262835 1.551216 1.868908 1.487257 1.500749 1.584004 1.589477 1.507337 1.648470 1.201356 1.173026 2.133456 1.309564 1.400926 1.517621 1.484793 2.033585 1.675242 1.582079 2.062474 1.839346 1.786580 1.859620 1.569636 1.670925 1.914209 1.850806 1.712859 1.763830 1.889732 2.183001 2.201964 2.706917 2.123574 2.222920 1.824566 2.010068 2.326014 2.234026 2.668029 2.093223 2.589559 2.287519 2.660131 2.157852 2.255220 2.562682 2.360718 2.672933 2.649574 2.593974 2.511940 2.781332 2.851600 2.750575 2.803117 2.925886 2.962083 2.860298 2.886875 2.933725 3.187110 2.899221 2.999751 2.953326 2.909101 2.763451 2.865433 2.603522 2.717820 2.722926 3.030713 2.974720 2.761886 3.209404 3.027509 4.757903 5.157649 4.990024 57.411663 57.405502 57.408046 57.406150 57.393244 57.397149 57.387620 57.397783 57.382559 80.073055 105.854114 105.845448 105.844061</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.262033297958D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1526.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-30T12:03:52.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O 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="24">-0.398940 -0.407210 -0.193211 -0.562209 -0.261739 -0.163552 0.443308 -0.446338 -0.354130 0.112559 -0.236862 -0.235335 -0.244562 0.237148 0.227034 0.246159 0.292948 0.262607 0.256378 0.227367 0.229290 0.230491 0.353584 0.385214</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-9.97673 -9.94901 -9.91433 -9.90812 -9.90780 -9.90727 -9.90604 -9.90047 -1.03339 -0.95762 -0.93566 -0.81627 -0.77222 -0.70306 -0.67648 -0.67388 -0.60001 -0.56353 -0.54677 -0.52209 -0.48952 -0.47108 -0.44762 -0.43839 -0.42502 -0.42134 -0.40537 -0.39461 -0.37947 -0.37590 -0.36767 -0.35206 -0.35015 -0.32148 -0.30171 -0.29935 -0.29153 -0.28983 -0.25169 -0.23487 -0.22574 -0.22048 -0.18040</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="104">-0.06690 -0.04102 -0.03838 0.02251 0.05087 0.07335 0.08858 0.10039 0.11558 0.12233 0.12313 0.13313 0.13889 0.14079 0.15866 0.16552 0.16951 0.18673 0.18900 0.20797 0.21954 0.23000 0.24550 0.25689 0.27001 0.27775 0.28786 0.30148 0.32987 0.33726 0.34533 0.35515 0.36131 0.36717 0.37706 0.38090 0.38704 0.39940 0.40177 0.42087 0.42338 0.43372 0.43880 0.46211 0.46407 0.47720 0.50319 0.50901 0.52039 0.54724 0.57154 0.58591 0.60415 0.61793 0.62332 0.63563 0.65798 0.67537 0.70185 0.71267 0.71563 0.75284 0.76424 0.78733 0.80678 0.83344 0.87107 0.89842 0.90443 0.90685 0.92635 0.93510 0.96035 0.97474 1.02473 1.04975 1.05870 1.06461 1.10853 1.12223 1.17401 1.20580 1.22423 1.25112 1.28800 1.35348 1.42472 1.49536 1.60690 1.68166 1.73928 22.29820 22.39516 22.53332 22.55831 22.58256 22.63610 22.66415 22.68806 22.78025 31.48824 41.44313 41.50625 41.53163</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="152">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="152">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="152">-18.82746 -18.78325 -18.76381 -13.97799 -10.04889 -9.97673 -9.94901 -9.91433 -9.90812 -9.90780 -9.90727 -9.90604 -9.90047 -1.03339 -0.95762 -0.93566 -0.81627 -0.77222 -0.70306 -0.67648 -0.67388 -0.60001 -0.56353 -0.54677 -0.52209 -0.48952 -0.47108 -0.44762 -0.43839 -0.42502 -0.42134 -0.40537 -0.39461 -0.37947 -0.37590 -0.36767 -0.35206 -0.35015 -0.32148 -0.30171 -0.29935 -0.29153 -0.28983 -0.25169 -0.23487 -0.22574 -0.22048 -0.18040 -0.06690 -0.04102 -0.03838 0.02251 0.05087 0.07335 0.08858 0.10039 0.11558 0.12233 0.12313 0.13313 0.13889 0.14079 0.15866 0.16552 0.16951 0.18673 0.18900 0.20797 0.21954 0.23000 0.24550 0.25689 0.27001 0.27775 0.28786 0.30148 0.32987 0.33726 0.34533 0.35515 0.36131 0.36717 0.37706 0.38090 0.38704 0.39940 0.40177 0.42087 0.42338 0.43372 0.43880 0.46211 0.46407 0.47720 0.50319 0.50901 0.52039 0.54724 0.57154 0.58591 0.60415 0.61793 0.62332 0.63563 0.65798 0.67537 0.70185 0.71267 0.71563 0.75284 0.76424 0.78733 0.80678 0.83344 0.87107 0.89842 0.90443 0.90685 0.92635 0.93510 0.96035 0.97474 1.02473 1.04975 1.05870 1.06461 1.10853 1.12223 1.17401 1.20580 1.22423 1.25112 1.28800 1.35348 1.42472 1.49536 1.60690 1.68166 1.73928 22.29820 22.39516 22.53332 22.55831 22.58256 22.63610 22.66415 22.68806 22.78025 31.48824 41.44313 41.50625 41.53163</array>
                        <matrix cols="152"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="152">0.00000 -0.00004 0.58057 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01123 -0.05282 -0.11179 0.02157 -0.00062 0.03148 0.02083 0.00376 -0.00015 -0.01620 -0.00282 0.00741 -0.01834 0.00177 0.00193 -0.00466 0.00406 0.01210 0.00199 -0.00033 0.00761 0.00864 0.01106 -0.00529 0.00606 -0.00267 0.01833 0.00041 -0.01945 -0.03881 0.00691 0.00064 0.00028 -0.00045 0.00390 0.00219 -0.00113 -0.00574 -0.00763 -0.05082 0.02180 -0.00164 0.01029 -0.00077 0.01427 -0.00972 -0.00036 0.00179 0.00700 -0.00163 -0.00208 -0.00488 0.00191 -0.00473 -0.00197 0.01605 0.00652 -0.00878 0.02409 0.00403 -0.00004 0.01317 0.00714 0.00641 -0.00047 0.00395 0.00479 -0.00403 0.00301 -0.00431 0.00320 -0.00161 -0.00327 -0.00428 -0.00050 0.00558 -0.00080 -0.00818 -0.00156 -0.00109 -0.00153 -0.00152 -0.00581 -0.00441 0.00689 0.00333 -0.00670 -0.00659 0.00232 0.01132 -0.00209 0.00507 -0.00001 -0.00268 0.00396 -0.00398 0.01391 -0.01030 -0.00065 0.00623 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                           <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">9   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">10  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">11  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">12  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">13  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">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="152">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="152">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="152">1.13234 0.85945 0.94761 0.91001 1.26438 1.18001 0.99793 0.44547 0.41658 0.26474 1.13237 0.85937 0.95426 0.88598 1.22479 1.07097 1.14958 0.46849 0.28361 0.38437 1.13256 0.85913 0.97880 0.85399 1.05434 1.20808 1.10820 0.38169 0.34943 0.29980 1.15920 0.83128 0.81956 0.79047 0.97124 0.92981 1.20426 0.18936 0.21043 0.53592 1.17437 0.81406 0.72815 0.63052 0.87636 0.81472 0.89579 0.08353 0.00930 0.14720 1.17444 0.81400 0.74550 0.57189 0.92411 0.85814 0.77328 0.16611 0.12621 0.02074 1.17439 0.81396 0.75365 0.40424 0.86128 0.88400 0.84250 -0.05949 -0.07951 -0.00962 1.17439 0.81405 0.75143 0.56021 0.88370 0.87908 0.84957 0.14957 0.14813 0.23876 1.17439 0.81401 0.75261 0.55426 0.87664 0.90855 0.82617 0.06966 0.23966 0.16891 1.17469 0.81388 0.81273 0.25262 0.72317 0.91659 0.78145 0.15841 0.12525 0.10310 1.17442 0.81415 0.75577 0.51947 0.87610 0.89131 0.83639 0.05799 0.17288 0.12009 1.17442 0.81414 0.75492 0.52854 0.88162 0.87782 0.84421 0.09091 0.05935 0.20342 1.17443 0.81417 0.75603 0.53430 0.89242 0.87495 0.83284 0.16631 0.06580 0.12571 0.51480 0.25153 0.51144 0.23706 0.51594 0.25218 0.50978 0.18733 0.49868 0.21596 0.50148 0.22301 0.51616 0.25887 0.51596 0.25741 0.51588 0.25580 0.47702 0.15471 0.47118 0.14364</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O 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="24">-0.418519 -0.413798 -0.226009 -0.641538 -0.174007 -0.174422 0.414586 -0.448900 -0.384852 0.138110 -0.218566 -0.229333 -0.236956 0.233676 0.251502 0.231879 0.302896 0.285357 0.275510 0.224975 0.226635 0.228321 0.368273 0.385180</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">-9.64005470e-02 -3.20773814e-01 -1.16713087e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2450 -0.8153 -2.9666</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0863</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-70.3641 -71.4436 -76.6755</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.3706 -8.5443 0.5304</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.4636 1.3842 -3.8478 -1.3706 -8.5443 0.5304</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-12.4473 -19.4750 7.3502 4.0279 -20.9746 2.1501 -15.4797 3.8430 -30.6132 -3.3057</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1706.8920 -717.9089 -458.8907 -22.4832 -33.3769 -46.4748 -5.1817 27.2917 2.4987 -349.7749 -399.6008 -190.5967 13.7187 -34.6091 -14.8150</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">-629.1865138</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.0E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.007E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.8316535,1.029096,-2.8607494,-1.019016,-6.3524759,0.3943051</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H11N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0964005 -0.3207738 -1.1671309</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="1.61260271"
                        y3="1.17353723"
                        z3="1.44389616">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000006007 0.000026792 0.000052539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000048548 0.000047815 0.000056848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000019085 -0.000000658 -0.000031737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000017796 0.000110524 0.000030973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000056237 -0.000082718 -0.000012823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000024987 0.000049119 -0.000051219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000141771 0.000082234 -0.000056713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000096670 -0.000043542 0.000036910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000195636 -0.000045294 0.000111163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000054524 -0.000096861 0.000010484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000025683 0.000021697 -0.000003553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000081206 0.000018464 -0.000048966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000004817 0.000010396 0.000006508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000007469 -0.000030951 0.000004166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000044223 -0.000014724 0.000029574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000012963 0.000001757 -0.000019082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000056896 0.000023410 -0.000036629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005569 -0.000034777 -0.000013795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002219 -0.000037788 -0.000013543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001197 0.000004992 0.000005919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000008882 0.000016206 0.000005619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001007 0.000011681 0.000007643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000044714 0.000000346 -0.000052483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000680 -0.000038119 -0.000017802</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.7752841"
                        y3="-1.29403227"
                        z3="-0.99570658"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.93287819"
                        y3="-1.56709872"
                        z3="1.15642246"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.61024826"
                        y3="2.38248486"
                        z3="-1.1271965"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.72185855"
                        y3="0.93518431"
                        z3="-0.93868496"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.87849459"
                        y3="0.66775457"
                        z3="0.11549309"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.60739045"
                        y3="0.35225406"
                        z3="-0.46412365"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.08951088"
                        y3="-0.8712365"
                        z3="-0.99093435"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.36065262"
                        y3="1.02274654"
                        z3="0.53437961"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.1895927"
                        y3="-0.82678096"
                        z3="0.18268453"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.30462806"
                        y3="-1.42338988"
                        z3="-0.52563252"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.57570619"
                        y3="0.4713759"
                        z3="0.99811227"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.05015883"
                        y3="-0.75363515"
                        z3="0.47197437"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.0397954"
                        y3="0.38470836"
                        z3="-1.85698465"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.7768286"
                        y3="1.20520502"
                        z3="-0.24022181"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.51720389"
                        y3="-1.38782939"
                        z3="-1.77232765"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.98267649"
                        y3="1.97625624"
                        z3="0.91658801"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.19742093"
                        y3="2.69641847"
                        z3="-1.66677675"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.47578175"
                        y3="2.88773359"
                        z3="-1.32409742"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.67096461"
                        y3="-2.36846146"
                        z3="-0.94231495"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.15279599"
                        y3="0.9941594"
                        z3="1.76953614"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.99372761"
                        y3="-1.17960302"
                        z3="0.8316273"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.08438073"
                        y3="0.49226732"
                        z3="1.93959501"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.94999096"
                        y3="-2.27141851"
                        z3="-0.91790716"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">170.10119999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H11NO3/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8,11-12H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,8,9,7,5,6,10,4,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,13.1/rA:24OOO1NCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1s5;s5;s7;s7;s2s3s6;s8;s9;s11s12;s5;s6;s8;s9;s4;s4;s11;s12;s13;s1;s2;/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-KIMIK2120</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000151397</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-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">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H11NO3)]</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="1.6126"
                        y3="1.17354"
                        z3="1.4439"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.77528"
                        y3="-1.29403"
                        z3="-0.99571"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.93288"
                        y3="-1.5671"
                        z3="1.15642"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.61025"
                        y3="2.38248"
                        z3="-1.1272"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.72186"
                        y3="0.93518"
                        z3="-0.93869"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.8785"
                        y3="0.66776"
                        z3="0.11549"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.60739"
                        y3="0.35225"
                        z3="-0.46412"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.08951"
                        y3="-0.87124"
                        z3="-0.99093"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.36065"
                        y3="1.02275"
                        z3="0.53438"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.18959"
                        y3="-0.82678"
                        z3="0.18269"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.30463"
                        y3="-1.42339"
                        z3="-0.52563"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.57571"
                        y3="0.47138"
                        z3="0.99811"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.05016"
                        y3="-0.75364"
                        z3="0.47197"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.0398"
                        y3="0.38471"
                        z3="-1.85699"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.77683"
                        y3="1.20521"
                        z3="-0.24022"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.5172"
                        y3="-1.38783"
                        z3="-1.77233"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.98268"
                        y3="1.97626"
                        z3="0.91659"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.19742"
                        y3="2.69642"
                        z3="-1.66678"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.47578"
                        y3="2.88773"
                        z3="-1.3241"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.67097"
                        y3="-2.36846"
                        z3="-0.94232"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.1528"
                        y3="0.99416"
                        z3="1.76954"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.99373"
                        y3="-1.1796"
                        z3="0.83163"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.08438"
                        y3="0.49227"
                        z3="1.9396"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.94999"
                        y3="-2.27142"
                        z3="-0.91791"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <formula concise="C 9 H 11 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">170.10119999999995</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/C9H11NO3/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8,11-12H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,8,9,7,5,6,10,4,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,13.1/rA:24OOO1NCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1s5;s5;s7;s7;s2s3s6;s8;s9;s11s12;s5;s6;s8;s9;s4;s4;s11;s12;s13;s1;s2;/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-6085.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=000151397-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000151397</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">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="24">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="24">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="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000230 0.000061 0.026567 0.006897</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">-1.407194e-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">796.5705428597</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">356</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">48</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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="1.612603"
                                 y3="1.173537"
                                 z3="1.443896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.775284"
                                 y3="-1.294032"
                                 z3="-0.995707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.932878"
                                 y3="-1.567099"
                                 z3="1.156422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.610248"
                                 y3="2.382485"
                                 z3="-1.127197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.721859"
                                 y3="0.935184"
                                 z3="-0.938685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.878495"
                                 y3="0.667755"
                                 z3="0.115493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.60739"
                                 y3="0.352254"
                                 z3="-0.464124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.089511"
                                 y3="-0.871236"
                                 z3="-0.990934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.360653"
                                 y3="1.022747"
                                 z3="0.53438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.189593"
                                 y3="-0.826781"
                                 z3="0.182685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.304628"
                                 y3="-1.42339"
                                 z3="-0.525633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.575706"
                                 y3="0.471376"
                                 z3="0.998112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.050159"
                                 y3="-0.753635"
                                 z3="0.471974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.039795"
                                 y3="0.384708"
                                 z3="-1.856985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.776829"
                                 y3="1.205205"
                                 z3="-0.240222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.517204"
                                 y3="-1.387829"
                                 z3="-1.772328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.982676"
                                 y3="1.976256"
                                 z3="0.916588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.197421"
                                 y3="2.696418"
                                 z3="-1.666777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.475782"
                                 y3="2.887734"
                                 z3="-1.324097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.670965"
                                 y3="-2.368461"
                                 z3="-0.942315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.152796"
                                 y3="0.994159"
                                 z3="1.769536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.993728"
                                 y3="-1.179603"
                                 z3="0.831627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.084381"
                                 y3="0.492267"
                                 z3="1.939595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.949991"
                                 y3="-2.271419"
                                 z3="-0.917907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.10119999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11NO3/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8,11-12H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,8,9,7,5,6,10,4,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,13.1/rA:24OOO1NCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1s5;s5;s7;s7;s2s3s6;s8;s9;s11s12;s5;s6;s8;s9;s4;s4;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 3.659561 0.000000 2.774221 2.327203 0.000000 3.012771 4.268659 4.750103 0.000000 2.554786 3.031371 3.481014 1.463788 0.000000 1.446087 2.426439 2.465981 2.468406 1.587645 0.000000 3.040299 3.799384 3.572541 2.458484 1.527062 2.571988 0.000000 4.172639 3.887855 3.772294 3.673479 2.558700 3.521610 1.416650 0.000000 3.112910 4.981426 4.235751 2.914477 2.552341 3.285356 1.419146 2.446890 0.000000 2.434100 1.396412 1.249855 3.809135 2.552692 1.528049 3.103482 3.483085 4.018543 0.000000 5.095858 5.103255 4.561405 4.831466 3.859159 4.720429 2.457094 1.413467 2.828127 4.588647 0.000000 4.270092 5.977046 4.950533 4.280138 3.852303 4.545051 2.454912 2.822709 1.412590 5.005817 2.446512 0.000000 5.138090 6.031741 5.095179 5.078501 4.366943 5.141893 2.840139 2.449096 2.452317 5.248242 1.414075 1.415125 0.000000 3.441827 2.563570 3.699699 2.169842 1.116863 2.161990 2.157390 2.619424 3.447879 2.636284 4.028260 4.607704 4.842272 0.000000 2.047603 2.610928 3.216914 2.620455 2.187159 1.105617 3.497227 4.452388 4.213319 2.157003 5.728191 5.542708 6.188543 2.510861 0.000000 4.630418 3.384142 3.822645 3.987808 2.761635 3.678134 2.178858 1.097716 3.441393 3.385794 2.179541 3.920384 3.443102 2.360784 4.463387 0.000000 2.767288 5.336096 4.594925 2.622877 2.726043 3.246572 2.164391 3.429033 1.094591 4.296385 3.922391 2.192956 3.453183 3.783665 4.008317 4.331743 0.000000 3.907895 5.021056 5.539513 1.020799 2.115925 3.406081 2.666375 3.739083 2.999896 4.640181 4.766062 4.208169 4.961374 2.628856 3.620074 4.098106 2.794465 0.000000 3.258677 4.391322 5.119321 1.021369 2.128237 2.676360 3.392317 4.563067 3.870075 4.071553 5.789200 5.257946 6.080262 2.595996 2.387135 4.738496 3.448982 1.718616 0.000000 6.048860 5.551475 5.122719 5.776853 4.735540 5.570920 3.448086 2.178312 3.924008 5.221822 1.095895 3.440786 2.179831 4.710234 6.553051 2.507837 5.018207 5.682980 6.705882 0.000000 4.779879 6.929973 5.727131 4.947627 4.727673 5.306250 3.446791 3.918806 2.176742 5.863023 3.439729 1.096098 2.179217 5.576818 6.264513 5.016474 2.530110 4.841505 5.880470 4.346667 0.000000 6.110899 7.012258 5.948134 6.141829 5.462883 6.197466 3.936095 3.442571 3.445546 6.227284 2.180515 2.182713 1.095957 5.917099 7.257865 4.348581 4.362694 5.973065 7.148840 2.511962 2.512386 0.000000 0.994417 3.829623 2.360995 3.633585 2.934637 1.997188 2.942713 3.895247 2.869535 2.459291 4.607871 3.779294 4.560768 3.798365 2.850309 4.458498 2.742534 4.416698 4.067326 5.530985 4.270186 5.459847 0.000000 4.385709 0.995922 2.415249 5.213159 3.904780 3.294657 4.443483 4.275912 5.616255 1.968880 5.337045 6.459673 6.343283 3.403781 3.546288 3.678615 6.072395 5.928441 5.380998 5.621847 7.424982 7.243491 4.391330 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H11NO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.387784"
                                 y3="1.086299"
                                 z3="1.557842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.643859"
                                 y3="-1.356048"
                                 z3="-0.860754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.686825"
                                 y3="-1.653339"
                                 z3="1.239622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.5368"
                                 y3="2.351982"
                                 z3="-1.040362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.619525"
                                 y3="0.900312"
                                 z3="-0.871586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.715997"
                                 y3="0.599171"
                                 z3="0.236421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.740167"
                                 y3="0.328108"
                                 z3="-0.476952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.210073"
                                 y3="-0.87955"
                                 z3="-1.049358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.535685"
                                 y3="0.992225"
                                 z3="0.492624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.003634"
                                 y3="-0.900472"
                                 z3="0.293598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.454914"
                                 y3="-1.422422"
                                 z3="-0.657505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.78037"
                                 y3="0.450161"
                                 z3="0.882927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.242674"
                                 y3="-0.759135"
                                 z3="0.311563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.977727"
                                 y3="0.36091"
                                 z3="-1.781595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.638604"
                                 y3="1.129925"
                                 z3="-0.062721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.604569"
                                 y3="-1.390916"
                                 z3="-1.808864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.165751"
                                 y3="1.933839"
                                 z3="0.910525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.237451"
                                 y3="2.686135"
                                 z3="-1.615607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.417949"
                                 y3="2.848341"
                                 z3="-1.183194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.811316"
                                 y3="-2.355185"
                                 z3="-1.109077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.390049"
                                 y3="0.96795"
                                 z3="1.632337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.209201"
                                 y3="-1.177868"
                                 z3="0.614233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.825573"
                                 y3="0.404255"
                                 z3="2.013473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.801498"
                                 y3="-2.336942"
                                 z3="-0.791048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.10119999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11NO3/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8,11-12H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,8,9,7,5,6,10,4,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,13.1/rA:24OOO1NCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s1s5;s5;s7;s7;s2s3s6;s8;s9;s11s12;s5;s6;s8;s9;s4;s4;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1453420 0.6031147 0.5224840</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= 5050 NPrTT= 25957 LenC2= 4785 LenP2D= 16731.</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= 152 RedAO= T EigKep= 9.93D-04 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24.</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">-628.907189263911</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-628.850541963445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.056647300466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.079416943665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.228874980220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.082912167657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003495223992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.183468452439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100556284782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.186176284351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002707831911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.186455429601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000279145251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.186529477405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074047804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.186533344864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003867459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.186495146541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000038198323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.186495252194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.186495291363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.186495342065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.186495357635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.186495358707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.186495358737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.186495358739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-629.186495359</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.262034076899e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.064161343349e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.012200897441e+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=69492008.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       90290 IEndB=       90290 NGot=  2818572288 MDV=  2750870993</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2750870993 LenY=  2750847448</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=  11628 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 2818571892 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=69408889.</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= 11628 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 6.66D-15 1.33D-09 XBig12= 1.86D+02 6.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 6.66D-15 1.33D-09 XBig12= 4.64D+01 1.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 6.66D-15 1.33D-09 XBig12= 1.47D-01 7.12D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 6.66D-15 1.33D-09 XBig12= 6.55D-05 6.18D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 6.66D-15 1.33D-09 XBig12= 1.14D-08 1.66D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 6.66D-15 1.33D-09 XBig12= 1.21D-12 1.00D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.66D-15 1.33D-09 XBig12= 4.00D-16 2.05D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 347 with 75 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 108.15 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">122.810 9.774 111.109 -16.957 9.881 90.518</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">206.358 27.565 208.774 -49.354 28.724 182.210</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">PT708.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-30T12:05:36.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-18.82746 -18.78325 -18.76381 -13.97799 -10.04889 -9.97673 -9.94901 -9.91433 -9.90813 -9.90781 -9.90726 -9.90604 -9.90047 -1.03339 -0.95762 -0.93566 -0.81627 -0.77221 -0.70306 -0.67649 -0.67388 -0.60001 -0.56353 -0.54678 -0.52209 -0.48952 -0.47107 -0.44762 -0.43839 -0.42502 -0.42134 -0.40537 -0.39461 -0.37947 -0.37590 -0.36767 -0.35206 -0.35015 -0.32148 -0.30171 -0.29935 -0.29153 -0.28983 -0.25169 -0.23487 -0.22574 -0.22048 -0.18040</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="104">-0.06690 -0.04103 -0.03838 0.02251 0.05087 0.07335 0.08858 0.10040 0.11558 0.12232 0.12313 0.13312 0.13889 0.14078 0.15865 0.16552 0.16950 0.18672 0.18900 0.20795 0.21953 0.22999 0.24549 0.25687 0.27001 0.27774 0.28786 0.30148 0.32986 0.33725 0.34533 0.35516 0.36130 0.36717 0.37704 0.38091 0.38704 0.39939 0.40179 0.42088 0.42340 0.43373 0.43880 0.46211 0.46407 0.47720 0.50318 0.50899 0.52039 0.54724 0.57155 0.58591 0.60416 0.61793 0.62332 0.63564 0.65798 0.67537 0.70185 0.71265 0.71564 0.75284 0.76423 0.78733 0.80677 0.83345 0.87107 0.89842 0.90442 0.90684 0.92635 0.93510 0.96034 0.97474 1.02472 1.04976 1.05870 1.06460 1.10853 1.12222 1.17400 1.20579 1.22422 1.25111 1.28799 1.35347 1.42472 1.49537 1.60690 1.68167 1.73928 22.29820 22.39516 22.53332 22.55831 22.58256 22.63611 22.66415 22.68806 22.78025 31.48824 41.44313 41.50625 41.53163</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O 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="24">-0.418511 -0.413813 -0.226018 -0.641518 -0.174103 -0.174459 0.414644 -0.449033 -0.384764 0.138186 -0.218547 -0.229349 -0.236945 0.233714 0.251510 0.231927 0.302860 0.285359 0.275506 0.224959 0.226629 0.228313 0.368272 0.385181</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O O N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.050238 -0.028633 -0.226018 -0.080653 0.059611 0.077051 0.414644 -0.217106 -0.081904 0.138186 0.006412 -0.002719 -0.008632</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">-3.96122277e-02 -2.99752464e-01 -1.17593975e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.22809695e+02 9.77396943e+00 1.11108632e+02 -1.69572185e+01 9.88127348e+00 9.05182904e+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">-4.9295 0.0007 0.0009 0.0009 3.3046 9.0280 26.8197 52.3826 65.4530</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="66">26.6424 52.3033 65.4414 101.6648 160.9416 185.1436 205.9318 233.9481 258.4709 288.2123 344.6762 377.1273 410.4991 419.6403 432.0300 490.2315 532.1938 582.0714 615.3346 620.2263 659.2890 704.1506 715.6406 774.5341 802.8411 858.6205 862.6676 911.0685 932.8601 982.9609 989.9384 999.1285 1010.4721 1024.4789 1059.4237 1074.5837 1108.0013 1150.1202 1171.9515 1182.4510 1197.7095 1223.7054 1236.6752 1295.0396 1314.5331 1337.2356 1365.2656 1386.5382 1390.9455 1443.7032 1480.5975 1593.4852 1611.8284 1634.1893 1657.3436 2882.1498 3035.9306 3112.5298 3125.5094 3139.2552 3156.0443 3167.0636 3495.7506 3508.1203 3513.8509 3632.2578</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">5.9385 4.2350 7.4096 5.9101 2.4609 1.7353 3.7065 1.8076 2.9087 3.1836 2.2746 4.2407 2.8104 2.2227 2.0681 4.4641 2.6499 2.2764 5.3691 2.8071 2.9655 3.1034 1.8759 2.4784 3.7954 1.7819 1.9210 3.7399 1.4544 1.3874 6.1395 1.3581 3.5702 2.2726 2.0875 1.7647 2.3126 1.6819 1.0566 1.1191 1.7157 1.3141 1.4486 1.9557 1.3556 1.2690 2.1031 1.3308 3.6224 2.1211 2.3444 6.0373 5.3750 1.1367 8.6940 1.0822 1.0847 1.0873 1.0868 1.0926 1.0965 1.0988 1.0446 1.0642 1.0651 1.1003</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0025 0.0068 0.0187 0.0360 0.0376 0.0350 0.0926 0.0583 0.1145 0.1558 0.1592 0.3554 0.2790 0.2306 0.2274 0.6321 0.4422 0.4544 1.1978 0.6362 0.7595 0.9066 0.5660 0.8760 1.4413 0.7740 0.8423 1.8290 0.7457 0.7898 3.5448 0.7988 2.1478 1.4053 1.3804 1.2006 1.6728 1.3108 0.8550 0.9219 1.4501 1.1594 1.3053 1.9325 1.3801 1.3369 2.3096 1.5074 4.1292 2.6048 3.0280 9.0322 8.2275 1.7886 14.0699 5.2964 5.8903 6.2060 6.2551 6.3441 6.4349 6.4935 7.5208 7.7164 7.7481 8.5528</array>
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</module>
